data_34905
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 34905
_Entry.Title
;
NMR structure of orfamide A in micellar DPC solution
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2024-02-21
_Entry.Accession_date 2024-02-21
_Entry.Last_release_date 2024-04-18
_Entry.Original_release_date 2024-04-18
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype 'SOLUTION NMR'
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 B. Kovacs B. . . . 34905
2 N. Geudens N. . . . 34905
3 J. Martins J. C. . . 34905
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'Antimicrobial peptide' . 34905
Biosurfactant . 34905
'Cyclic lipodepsipe' . 34905
'Non-ribosomal polipeptide' . 34905
'SURFACTANT PROTEIN' . 34905
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 34905
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 35 34905
'1H chemical shifts' 76 34905
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2025-02-21 . original BMRB . 34905
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 8S4L 'BMRB Entry Tracking System' 34905
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 34905
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID .
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
NMR structure of orfamide A in micellar DPC solution
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev 'To be published'
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD 0353
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_Citation.Page_last .
_Citation.Year .
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 B. Kovacs B. . . . 34905 1
2 N. Geudens N. . . . 34905 1
3 J. Martins J. C. . . 34905 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 34905
_Assembly.ID 1
_Assembly.Name 'orfamide A'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 unit_1 1 $entity_1 A A yes . . . . . . 34905 1
2 unit_2 2 $entity_FTT B A no . . . . . . 34905 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 34905
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(D)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
LXXXXXLLXV
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer yes
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 10
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method nat
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 1087.308
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details
;
1) The polypeptide chain of orfamide A consists of 10 amino acids.
2) The N-terminal amino acid (DLE) is acylated with an (R)-3-hydroxy-tetradecanoic acid moeity (FTT)
which is indicated as the first residue.
3) The depsi (ester) bond is established between the VAL11 carboxyl and 2TL4 side-chain OH group.
4) There are 2 amino acids with unusual side-chain configurations, D-allo-ILE5 (28J) and D-allo-THR4 (2TL4).
;
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . LEU . 34905 1
2 . DGL . 34905 1
3 . 2TL . 34905 1
4 . 28J . 34905 1
5 . DLE . 34905 1
6 . DSN . 34905 1
7 . LEU . 34905 1
8 . LEU . 34905 1
9 . DSN . 34905 1
10 . VAL . 34905 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. LEU 1 1 34905 1
. DGL 2 2 34905 1
. 2TL 3 3 34905 1
. 28J 4 4 34905 1
. DLE 5 5 34905 1
. DSN 6 6 34905 1
. LEU 7 7 34905 1
. LEU 8 8 34905 1
. DSN 9 9 34905 1
. VAL 10 10 34905 1
stop_
save_
save_entity_FTT
_Entity.Sf_category entity
_Entity.Sf_framecode entity_FTT
_Entity.Entry_ID 34905
_Entity.ID 2
_Entity.BMRB_code FTT
_Entity.Name entity_FTT
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID FTT
_Entity.Nonpolymer_comp_label $chem_comp_FTT
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components 1
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 244.370
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'3-HYDROXY-TETRADECANOIC ACID' BMRB 34905 2
stop_
loop_
_Entity_systematic_name.Name
_Entity_systematic_name.Naming_system
_Entity_systematic_name.Entry_ID
_Entity_systematic_name.Entity_ID
'3-HYDROXY-TETRADECANOIC ACID' BMRB 34905 2
FTT 'Three letter code' 34905 2
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 FTT $chem_comp_FTT 34905 2
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID 34905
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 220664 organism . 'Pseudomonas protegens' 'Pseudomonas protegens' . . Bacteria . Pseudomonas protegens Pf-5 . . . . . . . . . . . . 34905 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source_1
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source_1
_Entity_experimental_src_list.Entry_ID 34905
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'purified from the natural source' . . . . . . . . . . . . . . . . 34905 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_28J
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_28J
_Chem_comp.Entry_ID 34905
_Chem_comp.ID 28J
_Chem_comp.Provenance PDB
_Chem_comp.Name D-alloisoleucine
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code 28J
_Chem_comp.PDB_code 28J
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code 28J
_Chem_comp.Number_atoms_all 22
_Chem_comp.Number_atoms_nh 9
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C6 H13 N O2'
_Chem_comp.Formula_weight 131.173
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag yes
_Chem_comp.Ideal_coordinates_details Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 4MEX
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
AGPKZVBTJJNPAG-CRCLSJGQSA-N InChIKey InChI 1.03 34905 28J
CCC(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 34905 28J
CC[C@H](C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 34905 28J
CC[C@H](C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34905 28J
CC[CH](C)[CH](N)C(O)=O SMILES CACTVS 3.385 34905 28J
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1 InChI InChI 1.03 34905 28J
O=C(O)C(N)C(C)CC SMILES ACDLabs 12.01 34905 28J
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(2R,3S)-2-azanyl-3-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34905 28J
D-alloisoleucine 'SYSTEMATIC NAME' ACDLabs 12.01 34905 28J
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 N N . . . . 20.526 . 105.474 . 2.699 . 0.320 1.741 -0.550 1 . 34905 28J
CA CA CA CA . C . . R 0 . . . 1 N N . . . . 19.144 . 104.988 . 2.487 . 0.367 0.279 -0.686 2 . 34905 28J
CB CB CB CB . C . . S 0 . . . 1 N N . . . . 18.318 . 106.009 . 1.703 . -0.823 -0.341 0.050 3 . 34905 28J
CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 18.162 . 105.537 . 0.256 . -0.828 0.137 1.504 4 . 34905 28J
CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 N N . . . . 16.937 . 106.151 . 2.345 . -2.123 0.087 -0.632 5 . 34905 28J
CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 16.726 . 107.601 . 2.788 . -3.304 -0.630 0.025 6 . 34905 28J
C C C C . C . . N 0 . . . 1 N N . . . . 18.542 . 104.751 . 3.718 . 1.651 -0.240 -0.090 7 . 34905 28J
O O O O . O . . N 0 . . . 1 N N . . . . 18.382 . 105.665 . 4.526 . 2.267 0.436 0.699 8 . 34905 28J
H20 H20 H20 H20 . H . . N 0 . . . 1 N N . . . . 21.045 . 104.791 . 3.213 . 0.361 2.015 0.420 9 . 34905 28J
H21 H21 H21 H21 . H . . N 0 . . . 1 N N . . . . 19.183 . 104.057 . 1.902 . 0.322 0.010 -1.741 10 . 34905 28J
H22 H22 H22 H22 . H . . N 0 . . . 1 N N . . . . 18.830 . 106.982 . 1.717 . -0.740 -1.427 0.025 11 . 34905 28J
H23 H23 H23 H23 . H . . N 0 . . . 1 N N . . . . 19.155 . 105.435 . -0.206 . -0.911 1.224 1.529 12 . 34905 28J
H24 H24 H24 H24 . H . . N 0 . . . 1 N N . . . . 17.649 . 104.564 . 0.241 . -1.676 -0.304 2.028 13 . 34905 28J
H25 H25 H25 H25 . H . . N 0 . . . 1 N N . . . . 17.569 . 106.273 . -0.308 . 0.098 -0.168 1.990 14 . 34905 28J
H26 H26 H26 H26 . H . . N 0 . . . 1 N N . . . . 16.163 . 105.875 . 1.614 . -2.250 1.165 -0.530 15 . 34905 28J
H27 H27 H27 H27 . H . . N 0 . . . 1 N N . . . . 16.869 . 105.487 . 3.219 . -2.082 -0.175 -1.690 16 . 34905 28J
H28 H28 H28 H28 . H . . N 0 . . . 1 N N . . . . 15.733 . 107.703 . 3.250 . -3.178 -1.708 -0.078 17 . 34905 28J
H29 H29 H29 H29 . H . . N 0 . . . 1 N N . . . . 17.500 . 107.877 . 3.519 . -3.345 -0.368 1.082 18 . 34905 28J
H30 H30 H30 H30 . H . . N 0 . . . 1 N N . . . . 16.794 . 108.265 . 1.914 . -4.231 -0.325 -0.461 19 . 34905 28J
H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . 20.964 . 105.629 . 1.814 . 1.059 2.177 -1.081 20 . 34905 28J
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . 2.110 -1.452 -0.438 21 . 34905 28J
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . 2.938 -1.742 -0.030 22 . 34905 28J
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING CG2 CB N N 1 . 34905 28J
2 . SING CB CG1 N N 2 . 34905 28J
3 . SING CB CA N N 3 . 34905 28J
4 . SING CG1 CD1 N N 4 . 34905 28J
5 . SING CA N N N 5 . 34905 28J
6 . SING CA C N N 6 . 34905 28J
7 . DOUB C O N N 7 . 34905 28J
8 . SING N H20 N N 8 . 34905 28J
9 . SING CA H21 N N 9 . 34905 28J
10 . SING CB H22 N N 10 . 34905 28J
11 . SING CG2 H23 N N 11 . 34905 28J
12 . SING CG2 H24 N N 12 . 34905 28J
13 . SING CG2 H25 N N 13 . 34905 28J
14 . SING CG1 H26 N N 14 . 34905 28J
15 . SING CG1 H27 N N 15 . 34905 28J
16 . SING CD1 H28 N N 16 . 34905 28J
17 . SING CD1 H29 N N 17 . 34905 28J
18 . SING CD1 H30 N N 18 . 34905 28J
19 . SING N H2 N N 19 . 34905 28J
20 . SING C OXT N N 20 . 34905 28J
21 . SING OXT HXT N N 21 . 34905 28J
stop_
save_
save_chem_comp_2TL
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_2TL
_Chem_comp.Entry_ID 34905
_Chem_comp.ID 2TL
_Chem_comp.Provenance PDB
_Chem_comp.Name D-allothreonine
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code 2TL
_Chem_comp.PDB_code 2TL
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code T
_Chem_comp.Three_letter_code 2TL
_Chem_comp.Number_atoms_all 17
_Chem_comp.Number_atoms_nh 8
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C4 H9 N O3'
_Chem_comp.Formula_weight 119.119
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2RPL
_Chem_comp.Processing_site PDBJ
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
AYFVYJQAPQTCCC-PWNYCUMCSA-N InChIKey InChI 1.03 34905 2TL
CC(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 34905 2TL
C[C@@H](O)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34905 2TL
C[C@H]([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34905 2TL
C[CH](O)[CH](N)C(O)=O SMILES CACTVS 3.341 34905 2TL
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 InChI InChI 1.03 34905 2TL
O=C(O)C(N)C(O)C SMILES ACDLabs 10.04 34905 2TL
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(2R,3R)-2-amino-3-hydroxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34905 2TL
D-allothreonine 'SYSTEMATIC NAME' ACDLabs 10.04 34905 2TL
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 N N . . . . -16.010 . 2.399 . -3.799 . 0.159 1.915 0.280 1 . 34905 2TL
CA CA CA CA . C . . R 0 . . . 1 N N . . . . -16.019 . 1.252 . -4.675 . 0.094 0.459 0.460 2 . 34905 2TL
CB CB CB CB . C . . R 0 . . . 1 N N . . . . -16.299 . 1.740 . -6.117 . 1.169 -0.210 -0.399 3 . 34905 2TL
OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 N N . . . . -17.354 . 2.700 . -6.224 . 1.106 -1.626 -0.224 4 . 34905 2TL
CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . -16.594 . 0.604 . -7.096 . 2.549 0.296 0.027 5 . 34905 2TL
C C C C . C . . N 0 . . . 1 N N . . . . -17.019 . 0.278 . -4.069 . -1.265 -0.039 0.040 6 . 34905 2TL
O O O O . O . . N 0 . . . 1 N N . . . . -18.222 . 0.366 . -4.328 . -1.957 0.634 -0.687 7 . 34905 2TL
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -16.545 . -0.520 . -3.111 . -1.707 -1.230 0.473 8 . 34905 2TL
H H H H . H . . N 0 . . . 1 N N . . . . -16.008 . 2.092 . -2.847 . 0.006 2.168 -0.685 9 . 34905 2TL
H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . -15.191 . 2.946 . -3.975 . -0.499 2.384 0.885 10 . 34905 2TL
HA HA HA HA . H . . N 0 . . . 1 N N . . . . -15.064 . 0.712 . -4.759 . 0.262 0.214 1.509 11 . 34905 2TL
HB HB HB HB . H . . N 0 . . . 1 N N . . . . -15.352 . 2.229 . -6.390 . 1.001 0.035 -1.447 12 . 34905 2TL
HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 N N . . . . -17.678 . 2.913 . -5.357 . 1.247 -1.917 0.688 13 . 34905 2TL
HG21 HG21 HG21 HG21 . H . . N 0 . . . 0 N N . . . . -16.665 . 1.008 . -8.117 . 2.717 0.051 1.076 14 . 34905 2TL
HG22 HG22 HG22 HG22 . H . . N 0 . . . 0 N N . . . . -15.783 . -0.138 . -7.051 . 3.315 -0.180 -0.584 15 . 34905 2TL
HG23 HG23 HG23 HG23 . H . . N 0 . . . 0 N N . . . . -17.546 . 0.125 . -6.825 . 2.597 1.377 -0.106 16 . 34905 2TL
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -17.266 . -0.978 . -2.694 . -2.585 -1.507 0.177 17 . 34905 2TL
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N CA N N 1 . 34905 2TL
2 . SING CA CB N N 2 . 34905 2TL
3 . SING CA C N N 3 . 34905 2TL
4 . SING CB OG1 N N 4 . 34905 2TL
5 . SING CB CG2 N N 5 . 34905 2TL
6 . DOUB C O N N 6 . 34905 2TL
7 . SING C OXT N N 7 . 34905 2TL
8 . SING N H N N 8 . 34905 2TL
9 . SING N H2 N N 9 . 34905 2TL
10 . SING CA HA N N 10 . 34905 2TL
11 . SING CB HB N N 11 . 34905 2TL
12 . SING OG1 HG1 N N 12 . 34905 2TL
13 . SING CG2 HG21 N N 13 . 34905 2TL
14 . SING CG2 HG22 N N 14 . 34905 2TL
15 . SING CG2 HG23 N N 15 . 34905 2TL
16 . SING OXT HXT N N 16 . 34905 2TL
stop_
save_
save_chem_comp_DGL
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DGL
_Chem_comp.Entry_ID 34905
_Chem_comp.ID DGL
_Chem_comp.Provenance PDB
_Chem_comp.Name 'D-GLUTAMIC ACID'
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code DGL
_Chem_comp.PDB_code DGL
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code E
_Chem_comp.Three_letter_code DGL
_Chem_comp.Number_atoms_all 19
_Chem_comp.Number_atoms_nh 10
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C5 H9 N O4'
_Chem_comp.Formula_weight 147.129
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1CZQ
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
C(CC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 34905 DGL
C(CC(=O)O)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34905 DGL
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 34905 DGL
N[C@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 34905 DGL
N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 34905 DGL
O=C(O)C(N)CCC(=O)O SMILES ACDLabs 12.01 34905 DGL
WHUUTDBJXJRKMK-GSVOUGTGSA-N InChIKey InChI 1.03 34905 DGL
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(2R)-2-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34905 DGL
'D-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34905 DGL
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 N N . . . . 15.813 . -4.736 . 28.474 . -1.198 1.861 -0.122 1 . 34905 DGL
CA CA CA CA . C . . R 0 . . . 1 N N . . . . 14.782 . -5.702 . 28.834 . -1.130 0.510 0.451 2 . 34905 DGL
C C C C . C . . N 0 . . . 1 N N . . . . 14.875 . -6.180 . 30.276 . -2.352 -0.272 0.040 3 . 34905 DGL
O O O O . O . . N 0 . . . 1 N N . . . . 14.832 . -7.381 . 30.553 . -2.999 0.079 -0.918 4 . 34905 DGL
CB CB CB CB . C . . N 0 . . . 1 N N . . . . 13.397 . -5.090 . 28.574 . 0.125 -0.199 -0.062 5 . 34905 DGL
CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.060 . -4.844 . 27.093 . 1.368 0.525 0.460 6 . 34905 DGL
CD CD CD CD . C . . N 0 . . . 1 N N . . . . 13.663 . -3.568 . 26.500 . 2.605 -0.173 -0.045 7 . 34905 DGL
OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 N N . . . . 14.422 . -2.859 . 27.182 . 2.502 -1.149 -0.750 8 . 34905 DGL
OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 N N . . . . 13.367 . -3.264 . 25.323 . 3.820 0.290 0.289 9 . 34905 DGL
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 15.022 . -5.237 . 31.196 . -2.720 -1.357 0.738 10 . 34905 DGL
H H H H . H . . N 0 . . . 1 N N . . . . 15.696 . -4.464 . 27.519 . -1.236 1.826 -1.129 11 . 34905 DGL
H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 15.735 . -3.931 . 29.062 . -1.984 2.373 0.252 12 . 34905 DGL
HA HA HA HA . H . . N 0 . . . 1 N N . . . . 14.940 . -6.589 . 28.203 . -1.091 0.577 1.538 13 . 34905 DGL
HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 12.645 . -5.785 . 28.976 . 0.130 -1.230 0.291 14 . 34905 DGL
HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 13.359 . -4.119 . 29.090 . 0.129 -0.188 -1.152 15 . 34905 DGL
HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 N N . . . . 13.446 . -5.697 . 26.516 . 1.363 1.556 0.107 16 . 34905 DGL
HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 N N . . . . 11.966 . -4.769 . 27.006 . 1.364 0.514 1.550 17 . 34905 DGL
HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 13.804 . -2.455 . 25.085 . 4.583 -0.191 -0.059 18 . 34905 DGL
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 15.084 . -5.639 . 32.055 . -3.510 -1.826 0.436 19 . 34905 DGL
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N CA N N 1 . 34905 DGL
2 . SING N H N N 2 . 34905 DGL
3 . SING N H2 N N 3 . 34905 DGL
4 . SING CA C N N 4 . 34905 DGL
5 . SING CA CB N N 5 . 34905 DGL
6 . SING CA HA N N 6 . 34905 DGL
7 . DOUB C O N N 7 . 34905 DGL
8 . SING C OXT N N 8 . 34905 DGL
9 . SING CB CG N N 9 . 34905 DGL
10 . SING CB HB2 N N 10 . 34905 DGL
11 . SING CB HB3 N N 11 . 34905 DGL
12 . SING CG CD N N 12 . 34905 DGL
13 . SING CG HG2 N N 13 . 34905 DGL
14 . SING CG HG3 N N 14 . 34905 DGL
15 . DOUB CD OE1 N N 15 . 34905 DGL
16 . SING CD OE2 N N 16 . 34905 DGL
17 . SING OE2 HE2 N N 17 . 34905 DGL
18 . SING OXT HXT N N 18 . 34905 DGL
stop_
save_
save_chem_comp_DLE
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DLE
_Chem_comp.Entry_ID 34905
_Chem_comp.ID DLE
_Chem_comp.Provenance PDB
_Chem_comp.Name D-LEUCINE
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code DLE
_Chem_comp.PDB_code DLE
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code L
_Chem_comp.Three_letter_code DLE
_Chem_comp.Number_atoms_all 22
_Chem_comp.Number_atoms_nh 9
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C6 H13 N O2'
_Chem_comp.Formula_weight 131.173
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1GMK
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC(C)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34905 DLE
CC(C)C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34905 DLE
CC(C)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34905 DLE
CC(C)C[CH](N)C(O)=O SMILES CACTVS 3.341 34905 DLE
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 34905 DLE
O=C(O)C(N)CC(C)C SMILES ACDLabs 10.04 34905 DLE
ROHFNLRQFUQHCH-RXMQYKEDSA-N InChIKey InChI 1.03 34905 DLE
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(2R)-2-amino-4-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34905 DLE
D-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 34905 DLE
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 N N . . . . 13.228 . -0.750 . 7.284 . 1.579 0.865 -0.459 1 . 34905 DLE
CA CA CA CA . C . . R 0 . . . 1 N N . . . . 12.726 . -1.779 . 8.236 . 0.165 0.466 -0.464 2 . 34905 DLE
CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.198 . -1.770 . 8.316 . -0.068 -0.596 0.610 3 . 34905 DLE
CG CG CG CG . C . . N 0 . . . 1 N N . . . . 10.552 . -0.587 . 9.017 . 0.176 0.012 1.992 4 . 34905 DLE
CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 9.440 . 0.069 . 8.179 . -0.879 1.083 2.272 5 . 34905 DLE
CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 9.991 . -1.069 . 10.349 . 0.086 -1.083 3.055 6 . 34905 DLE
C C C C . C . . N 0 . . . 1 N N . . . . 13.370 . -1.627 . 9.629 . -0.192 -0.096 -1.815 7 . 34905 DLE
O O O O . O . . N 0 . . . 1 N N . . . . 13.261 . -0.584 . 10.279 . 0.647 -0.660 -2.477 8 . 34905 DLE
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.037 . -2.675 . 10.093 . -1.444 0.027 -2.284 9 . 34905 DLE
H H H H . H . . N 0 . . . 1 N N . . . . 14.246 . -0.756 . 7.230 . 1.708 1.485 -1.245 10 . 34905 DLE
H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 12.871 . 0.177 . 7.514 . 2.115 0.033 -0.655 11 . 34905 DLE
HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.031 . -2.775 . 7.839 . -0.457 1.336 -0.256 12 . 34905 DLE
HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.771 . -1.873 . 7.291 . 0.617 -1.429 0.452 13 . 34905 DLE
HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 10.844 . -2.718 . 8.783 . -1.095 -0.955 0.548 14 . 34905 DLE
HG HG HG HG . H . . N 0 . . . 1 N N . . . . 11.330 . 0.195 . 9.171 . 1.168 0.463 2.019 15 . 34905 DLE
HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 N N . . . . 8.965 . 0.937 . 8.693 . -0.704 1.517 3.256 16 . 34905 DLE
HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 N N . . . . 9.818 . 0.360 . 7.171 . -0.814 1.864 1.514 17 . 34905 DLE
HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 N N . . . . 8.673 . -0.681 . 7.874 . -1.871 0.631 2.244 18 . 34905 DLE
HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 N N . . . . 9.516 . -0.200 . 10.863 . -0.930 -1.475 3.088 19 . 34905 DLE
HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 N N . . . . 9.295 . -1.932 . 10.234 . 0.777 -1.889 2.807 20 . 34905 DLE
HD23 HD23 HD23 3HD2 . H . . N 0 . . . 0 N N . . . . 10.758 . -1.575 . 10.980 . 0.347 -0.668 4.028 21 . 34905 DLE
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.433 . -2.581 . 10.951 . -1.674 -0.334 -3.150 22 . 34905 DLE
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N CA N N 1 . 34905 DLE
2 . SING N H N N 2 . 34905 DLE
3 . SING N H2 N N 3 . 34905 DLE
4 . SING CA CB N N 4 . 34905 DLE
5 . SING CA C N N 5 . 34905 DLE
6 . SING CA HA N N 6 . 34905 DLE
7 . SING CB CG N N 7 . 34905 DLE
8 . SING CB HB2 N N 8 . 34905 DLE
9 . SING CB HB3 N N 9 . 34905 DLE
10 . SING CG CD1 N N 10 . 34905 DLE
11 . SING CG CD2 N N 11 . 34905 DLE
12 . SING CG HG N N 12 . 34905 DLE
13 . SING CD1 HD11 N N 13 . 34905 DLE
14 . SING CD1 HD12 N N 14 . 34905 DLE
15 . SING CD1 HD13 N N 15 . 34905 DLE
16 . SING CD2 HD21 N N 16 . 34905 DLE
17 . SING CD2 HD22 N N 17 . 34905 DLE
18 . SING CD2 HD23 N N 18 . 34905 DLE
19 . DOUB C O N N 19 . 34905 DLE
20 . SING C OXT N N 20 . 34905 DLE
21 . SING OXT HXT N N 21 . 34905 DLE
stop_
save_
save_chem_comp_DSN
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DSN
_Chem_comp.Entry_ID 34905
_Chem_comp.ID DSN
_Chem_comp.Provenance PDB
_Chem_comp.Name D-SERINE
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code DSN
_Chem_comp.PDB_code DSN
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code S
_Chem_comp.Three_letter_code DSN
_Chem_comp.Number_atoms_all 14
_Chem_comp.Number_atoms_nh 7
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C3 H7 N O3'
_Chem_comp.Formula_weight 105.093
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag yes
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1BFW
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
C(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 34905 DSN
C([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34905 DSN
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 InChI InChI 1.03 34905 DSN
MTCFGRXMJLQNBG-UWTATZPHSA-N InChIKey InChI 1.03 34905 DSN
N[C@H](CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 34905 DSN
N[CH](CO)C(O)=O SMILES CACTVS 3.341 34905 DSN
O=C(O)C(N)CO SMILES ACDLabs 10.04 34905 DSN
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(2R)-2-amino-3-hydroxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34905 DSN
D-serine 'SYSTEMATIC NAME' ACDLabs 10.04 34905 DSN
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 N N . . . . 2.939 . 10.455 . -1.900 . -0.787 -0.923 0.538 1 . 34905 DSN
CA CA CA CA . C . . R 0 . . . 1 N N . . . . 2.468 . 11.798 . -2.190 . -0.469 -2.117 -0.207 2 . 34905 DSN
C C C C . C . . N 0 . . . 1 N N . . . . 1.876 . 11.853 . -3.600 . -1.299 -2.093 -1.474 3 . 34905 DSN
O O O O . O . . N 0 . . . 1 N N . . . . 0.872 . 11.200 . -3.881 . -1.583 -1.087 -2.112 4 . 34905 DSN
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -1.749 -3.331 -1.808 5 . 34905 DSN
CB CB CB CB . C . . N 0 . . . 1 N N . . . . 1.430 . 12.251 . -1.161 . 1.014 -2.190 -0.542 6 . 34905 DSN
OG OG OG OG . O . . N 0 . . . 1 N N . . . . 1.463 . 11.453 . 0.019 . 1.271 -3.390 -1.262 7 . 34905 DSN
H H H H . H . . N 0 . . . 1 N N . . . . 3.333 . 10.418 . -0.960 . -1.409 -0.247 0.132 8 . 34905 DSN
H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 3.597 . 10.120 . -2.604 . -0.233 -0.692 1.345 9 . 34905 DSN
HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.337 . 12.493 . -2.132 . -0.782 -2.950 0.431 10 . 34905 DSN
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.367 . 0.034 . -0.875 . -2.322 -3.366 -2.604 11 . 34905 DSN
HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 1.545 . 13.333 . -0.920 . 1.622 -2.208 0.368 12 . 34905 DSN
HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 0.406 . 12.276 . -1.603 . 1.331 -1.339 -1.154 13 . 34905 DSN
HG HG HG HOG . H . . N 0 . . . 1 N N . . . . 0.818 . 11.734 . 0.657 . 1.917 -3.168 -1.952 14 . 34905 DSN
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N CA N N 1 . 34905 DSN
2 . SING N H N N 2 . 34905 DSN
3 . SING N H2 N N 3 . 34905 DSN
4 . SING CA C N N 4 . 34905 DSN
5 . SING CA CB N N 5 . 34905 DSN
6 . SING CA HA N N 6 . 34905 DSN
7 . DOUB C O N N 7 . 34905 DSN
8 . SING C OXT N N 8 . 34905 DSN
9 . SING OXT HXT N N 9 . 34905 DSN
10 . SING CB OG N N 10 . 34905 DSN
11 . SING CB HB2 N N 11 . 34905 DSN
12 . SING CB HB3 N N 12 . 34905 DSN
13 . SING OG HG N N 13 . 34905 DSN
stop_
save_
save_chem_comp_FTT
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_FTT
_Chem_comp.Entry_ID 34905
_Chem_comp.ID FTT
_Chem_comp.Provenance PDB
_Chem_comp.Name '3-HYDROXY-TETRADECANOIC ACID'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code FTT
_Chem_comp.PDB_code FTT
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code FTT
_Chem_comp.Number_atoms_all 45
_Chem_comp.Number_atoms_nh 17
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms '3-HYDROXY-MYRISTIC ACID'
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C14 H28 O3'
_Chem_comp.Formula_weight 244.370
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1QFG
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
ATRNZOYKSNPPBF-CYBMUJFWSA-N InChIKey InChI 1.03 34905 FTT
CCCCCCCCCCCC(CC(=O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 34905 FTT
CCCCCCCCCCC[C@@H](O)CC(O)=O SMILES_CANONICAL CACTVS 3.370 34905 FTT
CCCCCCCCCCC[C@H](CC(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34905 FTT
CCCCCCCCCCC[CH](O)CC(O)=O SMILES CACTVS 3.370 34905 FTT
InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1 InChI InChI 1.03 34905 FTT
O=C(O)CC(O)CCCCCCCCCCC SMILES ACDLabs 12.01 34905 FTT
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(3R)-3-hydroxytetradecanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34905 FTT
'(3R)-3-oxidanyltetradecanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34905 FTT
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 53.941 . 72.970 . 50.144 . 6.655 -0.061 -0.252 1 . 34905 FTT
C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 54.431 . 74.012 . 49.184 . 5.401 -0.827 0.080 2 . 34905 FTT
C3 C3 C3 C3 . C . . R 0 . . . 1 N N . . . . 53.622 . 74.075 . 47.967 . 4.190 0.100 -0.043 3 . 34905 FTT
C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 53.160 . 75.587 . 47.914 . 2.907 -0.705 0.172 4 . 34905 FTT
C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 52.323 . 76.207 . 46.821 . 1.693 0.194 -0.073 5 . 34905 FTT
C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 51.947 . 77.755 . 47.070 . 0.410 -0.612 0.142 6 . 34905 FTT
C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 51.148 . 78.338 . 45.823 . -0.803 0.287 -0.104 7 . 34905 FTT
C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 51.031 . 79.878 . 45.666 . -2.086 -0.518 0.111 8 . 34905 FTT
C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 50.538 . 80.246 . 44.238 . -3.300 0.380 -0.135 9 . 34905 FTT
C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 49.213 . 81.027 . 44.267 . -4.583 -0.425 0.080 10 . 34905 FTT
C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 49.276 . 82.456 . 43.627 . -5.796 0.474 -0.165 11 . 34905 FTT
C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . 49.220 . 82.431 . 42.058 . -7.079 -0.332 0.050 12 . 34905 FTT
C13 C13 C13 C13 . C . . N 0 . . . 1 N N . . . . 49.283 . 83.843 . 41.409 . -8.293 0.567 -0.196 13 . 34905 FTT
C14 C14 C14 C14 . C . . N 0 . . . 1 N N . . . . 49.283 . 83.725 . 39.899 . -9.576 -0.239 0.019 14 . 34905 FTT
O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 52.783 . 72.621 . 50.310 . 6.588 1.106 -0.556 15 . 34905 FTT
O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 54.468 . 73.486 . 46.978 . 4.277 1.131 0.943 16 . 34905 FTT
O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . 54.928 . 72.525 . 50.934 . 7.848 -0.675 -0.205 17 . 34905 FTT
H21 H21 H21 H21 . H . . N 0 . . . 1 N N . . . . 54.398 . 74.993 . 49.681 . 5.291 -1.662 -0.611 18 . 34905 FTT
H22 H22 H22 H22 . H . . N 0 . . . 1 N N . . . . 55.469 . 73.776 . 48.906 . 5.466 -1.206 1.100 19 . 34905 FTT
H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 52.722 . 73.456 . 48.100 . 4.175 0.549 -1.036 20 . 34905 FTT
H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 52.595 . 75.752 . 48.843 . 2.884 -1.545 -0.523 21 . 34905 FTT
H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . 54.088 . 76.177 . 47.940 . 2.880 -1.080 1.196 22 . 34905 FTT
H51 H51 H51 H51 . H . . N 0 . . . 1 N N . . . . 52.882 . 76.136 . 45.877 . 1.716 1.033 0.621 23 . 34905 FTT
H52 H52 H52 H52 . H . . N 0 . . . 1 N N . . . . 51.387 . 75.635 . 46.737 . 1.720 0.568 -1.097 24 . 34905 FTT
H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 51.322 . 77.836 . 47.971 . 0.387 -1.451 -0.553 25 . 34905 FTT
H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 52.871 . 78.334 . 47.212 . 0.384 -0.986 1.165 26 . 34905 FTT
H71 H71 H71 H71 . H . . N 0 . . . 1 N N . . . . 51.640 . 77.957 . 44.916 . -0.780 1.126 0.591 27 . 34905 FTT
H72 H72 H72 H72 . H . . N 0 . . . 1 N N . . . . 50.124 . 77.940 . 45.880 . -0.777 0.661 -1.128 28 . 34905 FTT
H81 H81 H81 H81 . H . . N 0 . . . 1 N N . . . . 50.315 . 80.264 . 46.406 . -2.109 -1.358 -0.584 29 . 34905 FTT
H82 H82 H82 H82 . H . . N 0 . . . 1 N N . . . . 52.017 . 80.335 . 45.837 . -2.113 -0.893 1.134 30 . 34905 FTT
H91 H91 H91 H91 . H . . N 0 . . . 1 N N . . . . 51.304 . 80.864 . 43.747 . -3.277 1.220 0.560 31 . 34905 FTT
H92 H92 H92 H92 . H . . N 0 . . . 1 N N . . . . 50.391 . 79.319 . 43.664 . -3.273 0.755 -1.158 32 . 34905 FTT
H101 H101 H101 H101 . H . . N 0 . . . 0 N N . . . . 48.459 . 80.441 . 43.721 . -4.606 -1.265 -0.614 33 . 34905 FTT
H102 H102 H102 H102 . H . . N 0 . . . 0 N N . . . . 48.903 . 81.136 . 45.317 . -4.609 -0.800 1.104 34 . 34905 FTT
H111 H111 H111 H111 . H . . N 0 . . . 0 N N . . . . 48.424 . 83.044 . 43.998 . -5.773 1.313 0.529 35 . 34905 FTT
H112 H112 H112 H112 . H . . N 0 . . . 0 N N . . . . 50.216 . 82.937 . 43.936 . -5.770 0.848 -1.189 36 . 34905 FTT
H121 H121 H121 H121 . H . . N 0 . . . 0 N N . . . . 50.072 . 81.841 . 41.689 . -7.102 -1.171 -0.645 37 . 34905 FTT
H122 H122 H122 H122 . H . . N 0 . . . 0 N N . . . . 48.280 . 81.949 . 41.751 . -7.106 -0.706 1.073 38 . 34905 FTT
H131 H131 H131 H131 . H . . N 0 . . . 0 N N . . . . 48.408 . 84.429 . 41.728 . -8.270 1.406 0.499 39 . 34905 FTT
H132 H132 H132 H132 . H . . N 0 . . . 0 N N . . . . 50.203 . 84.351 . 41.734 . -8.266 0.941 -1.219 40 . 34905 FTT
H141 H141 H141 H141 . H . . N 0 . . . 0 N N . . . . 49.328 . 84.729 . 39.452 . -9.599 -1.078 -0.676 41 . 34905 FTT
H142 H142 H142 H142 . H . . N 0 . . . 0 N N . . . . 50.158 . 83.141 . 39.577 . -9.602 -0.613 1.042 42 . 34905 FTT
H143 H143 H143 H143 . H . . N 0 . . . 0 N N . . . . 48.363 . 83.219 . 39.571 . -10.440 0.402 -0.156 43 . 34905 FTT
HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N N . . . . 54.021 . 73.482 . 46.140 . 4.294 0.804 1.853 44 . 34905 FTT
HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . 54.570 . 71.937 . 51.588 . 8.625 -0.143 -0.426 45 . 34905 FTT
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING C1 C2 N N 1 . 34905 FTT
2 . DOUB C1 O2 N N 2 . 34905 FTT
3 . SING C1 O1 N N 3 . 34905 FTT
4 . SING C2 C3 N N 4 . 34905 FTT
5 . SING C2 H21 N N 5 . 34905 FTT
6 . SING C2 H22 N N 6 . 34905 FTT
7 . SING C3 C4 N N 7 . 34905 FTT
8 . SING C3 O3 N N 8 . 34905 FTT
9 . SING C3 H3 N N 9 . 34905 FTT
10 . SING C4 C5 N N 10 . 34905 FTT
11 . SING C4 H41 N N 11 . 34905 FTT
12 . SING C4 H42 N N 12 . 34905 FTT
13 . SING C5 C6 N N 13 . 34905 FTT
14 . SING C5 H51 N N 14 . 34905 FTT
15 . SING C5 H52 N N 15 . 34905 FTT
16 . SING C6 C7 N N 16 . 34905 FTT
17 . SING C6 H61 N N 17 . 34905 FTT
18 . SING C6 H62 N N 18 . 34905 FTT
19 . SING C7 C8 N N 19 . 34905 FTT
20 . SING C7 H71 N N 20 . 34905 FTT
21 . SING C7 H72 N N 21 . 34905 FTT
22 . SING C8 C9 N N 22 . 34905 FTT
23 . SING C8 H81 N N 23 . 34905 FTT
24 . SING C8 H82 N N 24 . 34905 FTT
25 . SING C9 C10 N N 25 . 34905 FTT
26 . SING C9 H91 N N 26 . 34905 FTT
27 . SING C9 H92 N N 27 . 34905 FTT
28 . SING C10 C11 N N 28 . 34905 FTT
29 . SING C10 H101 N N 29 . 34905 FTT
30 . SING C10 H102 N N 30 . 34905 FTT
31 . SING C11 C12 N N 31 . 34905 FTT
32 . SING C11 H111 N N 32 . 34905 FTT
33 . SING C11 H112 N N 33 . 34905 FTT
34 . SING C12 C13 N N 34 . 34905 FTT
35 . SING C12 H121 N N 35 . 34905 FTT
36 . SING C12 H122 N N 36 . 34905 FTT
37 . SING C13 C14 N N 37 . 34905 FTT
38 . SING C13 H131 N N 38 . 34905 FTT
39 . SING C13 H132 N N 39 . 34905 FTT
40 . SING C14 H141 N N 40 . 34905 FTT
41 . SING C14 H142 N N 41 . 34905 FTT
42 . SING C14 H143 N N 42 . 34905 FTT
43 . SING O3 HO3 N N 43 . 34905 FTT
44 . SING O1 HO1 N N 44 . 34905 FTT
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 34905
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '1.9 mM orfamide A, 111.9 mM [U-2H] DPC, 90% H2O/10% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'orfamide A' 'natural abundance' 1 $assembly 1 $entity_1 . . 1.9 . . mM 0.05 . . . 34905 1
2 DPC [U-2H] . . . . . . 111.9 . . mM 0.05 . . . 34905 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 34905
_Sample_condition_list.ID 1
_Sample_condition_list.Name .
_Sample_condition_list.Details 'ionic strength: 26 (buffer only).'
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 26 . mM 34905 1
pH 7.4 . pH 34905 1
pressure 1 . atm 34905 1
temperature 310 . K 34905 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 34905
_Software.ID 1
_Software.Type .
_Software.Name Amber
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34905 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
refinement . 34905 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 34905
_Software.ID 2
_Software.Type .
_Software.Name AmberTools
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34905 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 34905 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 34905
_Software.ID 3
_Software.Type .
_Software.Name TopSpin
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 34905 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 34905 3
processing . 34905 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID 34905
_Software.ID 4
_Software.Type .
_Software.Name 'CcpNmr Analysis'
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Vuister et al.' . . 34905 4
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 34905 4
'peak picking' . 34905 4
stop_
save_
save_software_5
_Software.Sf_category software
_Software.Sf_framecode software_5
_Software.Entry_ID 34905
_Software.ID 5
_Software.Type .
_Software.Name CNS
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34905 5
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'structure calculation' . 34905 5
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 34905
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details 'Prodigy Cryoprobe'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE II'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 34905
_NMR_spectrometer_list.ID 1
_NMR_spectrometer_list.Name .
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_1 Bruker 'AVANCE II' . 700 . . . 34905 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID 34905
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34905 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34905 1
3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34905 1
4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34905 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 34905
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name .
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.251449530 . . . . . 34905 1
H 1 DSS 'methyl protons' . . . . ppm 0.000 external indirect 1.0 . . . . . 34905 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 34905
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D NOESY' . . . 34905 1
2 '2D 1H-1H TOCSY' . . . 34905 1
3 '2D 1H-1H COSY' . . . 34905 1
4 '2D 1H-13C HSQC' . . . 34905 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 . 1 1 1 LEU H H 1 9.43 0.00 . 1 . . . . A 1 LEU H1 . 34905 1
2 . 1 . 1 1 1 LEU HA H 1 3.99 0.00 . 1 . . . . A 1 LEU HA . 34905 1
3 . 1 . 1 1 1 LEU HB2 H 1 1.72 0.00 . 2 . . . . A 1 LEU HB2 . 34905 1
4 . 1 . 1 1 1 LEU HB3 H 1 1.71 0.00 . 2 . . . . A 1 LEU HB3 . 34905 1
5 . 1 . 1 1 1 LEU HG H 1 1.80 0.00 . 1 . . . . A 1 LEU HG . 34905 1
6 . 1 . 1 1 1 LEU HD11 H 1 0.98 0.00 . 2 . . . . A 1 LEU HD11 . 34905 1
7 . 1 . 1 1 1 LEU HD12 H 1 0.98 0.00 . 2 . . . . A 1 LEU HD12 . 34905 1
8 . 1 . 1 1 1 LEU HD13 H 1 0.98 0.00 . 2 . . . . A 1 LEU HD13 . 34905 1
9 . 1 . 1 1 1 LEU HD21 H 1 0.98 0.00 . 2 . . . . A 1 LEU HD21 . 34905 1
10 . 1 . 1 1 1 LEU HD22 H 1 0.98 0.00 . 2 . . . . A 1 LEU HD22 . 34905 1
11 . 1 . 1 1 1 LEU HD23 H 1 0.98 0.00 . 2 . . . . A 1 LEU HD23 . 34905 1
12 . 1 . 1 1 1 LEU CA C 13 52.0 0.00 . 1 . . . . A 1 LEU CA . 34905 1
13 . 1 . 1 1 1 LEU CB C 13 37.6 0.00 . 1 . . . . A 1 LEU CB . 34905 1
14 . 1 . 1 1 1 LEU CG C 13 24.3 0.00 . 1 . . . . A 1 LEU CG . 34905 1
15 . 1 . 1 1 1 LEU CD1 C 13 23.5 0.00 . 2 . . . . A 1 LEU CD1 . 34905 1
16 . 1 . 1 1 1 LEU CD2 C 13 21.5 0.00 . 2 . . . . A 1 LEU CD2 . 34905 1
17 . 1 . 1 2 2 DGL H H 1 9.09 0.00 . 1 . . . . A 2 DGL H . 34905 1
18 . 1 . 1 2 2 DGL CA C 13 57.1 0.00 . 1 . . . . A 2 DGL CA . 34905 1
19 . 1 . 1 2 2 DGL CB C 13 26.6 0.00 . 1 . . . . A 2 DGL CB . 34905 1
20 . 1 . 1 2 2 DGL CG C 13 33.7 0.00 . 1 . . . . A 2 DGL CG . 34905 1
21 . 1 . 1 2 2 DGL HA H 1 4.05 0.00 . 1 . . . . A 2 DGL HA . 34905 1
22 . 1 . 1 2 2 DGL HB2 H 1 2.09 0.00 . 2 . . . . A 2 DGL HB2 . 34905 1
23 . 1 . 1 2 2 DGL HB3 H 1 2.09 0.00 . 2 . . . . A 2 DGL HB3 . 34905 1
24 . 1 . 1 2 2 DGL HG2 H 1 2.38 0.00 . 2 . . . . A 2 DGL HG2 . 34905 1
25 . 1 . 1 2 2 DGL HG3 H 1 2.38 0.00 . 2 . . . . A 2 DGL HG3 . 34905 1
26 . 1 . 1 3 3 2TL H H 1 7.81 0.00 . 1 . . . . A 3 2TL H . 34905 1
27 . 1 . 1 3 3 2TL CA C 13 60.1 0.00 . 1 . . . . A 3 2TL CA . 34905 1
28 . 1 . 1 3 3 2TL CB C 13 70.9 0.00 . 1 . . . . A 3 2TL CB . 34905 1
29 . 1 . 1 3 3 2TL CG2 C 13 17.8 0.00 . 1 . . . . A 3 2TL CG2 . 34905 1
30 . 1 . 1 3 3 2TL HA H 1 4.34 0.00 . 1 . . . . A 3 2TL HA . 34905 1
31 . 1 . 1 3 3 2TL HB H 1 5.31 0.00 . 1 . . . . A 3 2TL HB . 34905 1
32 . 1 . 1 3 3 2TL HG21 H 1 1.44 0.00 . 1 . . . . A 3 2TL HG21 . 34905 1
33 . 1 . 1 3 3 2TL HG22 H 1 1.44 0.00 . 1 . . . . A 3 2TL HG22 . 34905 1
34 . 1 . 1 3 3 2TL HG23 H 1 1.44 0.00 . 1 . . . . A 3 2TL HG23 . 34905 1
35 . 1 . 1 4 4 28J H H 1 7.94 0.00 . 1 . . . . A 4 28J H . 34905 1
36 . 1 . 1 4 4 28J H22 H 1 2.19 0.00 . 1 . . . . A 4 28J H22 . 34905 1
37 . 1 . 1 4 4 28J H23 H 1 0.93 0.00 . 1 . . . . A 4 28J H23 . 34905 1
38 . 1 . 1 4 4 28J H24 H 1 0.93 0.00 . 1 . . . . A 4 28J H24 . 34905 1
39 . 1 . 1 4 4 28J H25 H 1 0.93 0.00 . 1 . . . . A 4 28J H25 . 34905 1
40 . 1 . 1 4 4 28J H26 H 1 1.48 0.00 . 1 . . . . A 4 28J H26 . 34905 1
41 . 1 . 1 4 4 28J H27 H 1 1.12 0.00 . 1 . . . . A 4 28J H27 . 34905 1
42 . 1 . 1 4 4 28J H28 H 1 0.98 0.00 . 1 . . . . A 4 28J H28 . 34905 1
43 . 1 . 1 4 4 28J H29 H 1 0.98 0.00 . 1 . . . . A 4 28J H29 . 34905 1
44 . 1 . 1 4 4 28J H30 H 1 0.98 0.00 . 1 . . . . A 4 28J H30 . 34905 1
45 . 1 . 1 4 4 28J CA C 13 63.6 0.00 . 1 . . . . A 4 28J CA . 34905 1
46 . 1 . 1 4 4 28J CB C 13 35.7 0.00 . 1 . . . . A 4 28J CB . 34905 1
47 . 1 . 1 4 4 28J CD1 C 13 16.5 0.00 . 1 . . . . A 4 28J CD1 . 34905 1
48 . 1 . 1 4 4 28J CG1 C 13 25.4 0.00 . 1 . . . . A 4 28J CG1 . 34905 1
49 . 1 . 1 4 4 28J CG2 C 13 11.1 0.00 . 1 . . . . A 4 28J CG2 . 34905 1
50 . 1 . 1 4 4 28J HA H 1 3.70 0.00 . 1 . . . . A 4 28J HA . 34905 1
51 . 1 . 1 5 5 DLE H H 1 8.35 0.00 . 1 . . . . A 5 DLE H . 34905 1
52 . 1 . 1 5 5 DLE CA C 13 54.6 0.00 . 1 . . . . A 5 DLE CA . 34905 1
53 . 1 . 1 5 5 DLE CB C 13 38.7 0.00 . 1 . . . . A 5 DLE CB . 34905 1
54 . 1 . 1 5 5 DLE CD1 C 13 21.5 0.00 . 2 . . . . A 5 DLE CD1 . 34905 1
55 . 1 . 1 5 5 DLE CD2 C 13 20.1 0.00 . 2 . . . . A 5 DLE CD2 . 34905 1
56 . 1 . 1 5 5 DLE CG C 13 24.7 0.00 . 1 . . . . A 5 DLE CG . 34905 1
57 . 1 . 1 5 5 DLE HA H 1 4.06 0.00 . 1 . . . . A 5 DLE HA . 34905 1
58 . 1 . 1 5 5 DLE HB2 H 1 1.85 0.00 . 2 . . . . A 5 DLE HB2 . 34905 1
59 . 1 . 1 5 5 DLE HB3 H 1 1.71 0.00 . 2 . . . . A 5 DLE HB3 . 34905 1
60 . 1 . 1 5 5 DLE HD11 H 1 0.97 0.00 . 2 . . . . A 5 DLE HD11 . 34905 1
61 . 1 . 1 5 5 DLE HD12 H 1 0.97 0.00 . 2 . . . . A 5 DLE HD12 . 34905 1
62 . 1 . 1 5 5 DLE HD13 H 1 0.97 0.00 . 2 . . . . A 5 DLE HD13 . 34905 1
63 . 1 . 1 5 5 DLE HD21 H 1 0.94 0.00 . 2 . . . . A 5 DLE HD21 . 34905 1
64 . 1 . 1 5 5 DLE HD22 H 1 0.94 0.00 . 2 . . . . A 5 DLE HD22 . 34905 1
65 . 1 . 1 5 5 DLE HD23 H 1 0.94 0.00 . 2 . . . . A 5 DLE HD23 . 34905 1
66 . 1 . 1 5 5 DLE HG H 1 1.90 0.00 . 1 . . . . A 5 DLE HG . 34905 1
67 . 1 . 1 6 6 DSN H H 1 7.58 0.00 . 1 . . . . A 6 DSN H . 34905 1
68 . 1 . 1 6 6 DSN CA C 13 56.9 0.00 . 1 . . . . A 6 DSN CA . 34905 1
69 . 1 . 1 6 6 DSN CB C 13 61.2 0.00 . 1 . . . . A 6 DSN CB . 34905 1
70 . 1 . 1 6 6 DSN HA H 1 4.44 0.00 . 1 . . . . A 6 DSN HA . 34905 1
71 . 1 . 1 6 6 DSN HB2 H 1 4.15 0.00 . 2 . . . . A 6 DSN HB2 . 34905 1
72 . 1 . 1 6 6 DSN HB3 H 1 4.15 0.00 . 2 . . . . A 6 DSN HB3 . 34905 1
73 . 1 . 1 8 8 LEU H H 1 7.88 0.00 . 1 . . . . A 8 LEU H . 34905 1
74 . 1 . 1 8 8 LEU HA H 1 4.60 0.00 . 1 . . . . A 8 LEU HA . 34905 1
75 . 1 . 1 8 8 LEU HB2 H 1 1.84 0.00 . 2 . . . . A 8 LEU HB2 . 34905 1
76 . 1 . 1 8 8 LEU HB3 H 1 1.62 0.00 . 2 . . . . A 8 LEU HB3 . 34905 1
77 . 1 . 1 8 8 LEU HG H 1 1.75 0.00 . 1 . . . . A 8 LEU HG . 34905 1
78 . 1 . 1 8 8 LEU HD11 H 1 1.02 0.00 . 2 . . . . A 8 LEU HD11 . 34905 1
79 . 1 . 1 8 8 LEU HD12 H 1 1.02 0.00 . 2 . . . . A 8 LEU HD12 . 34905 1
80 . 1 . 1 8 8 LEU HD13 H 1 1.02 0.00 . 2 . . . . A 8 LEU HD13 . 34905 1
81 . 1 . 1 8 8 LEU HD21 H 1 0.96 0.00 . 2 . . . . A 8 LEU HD21 . 34905 1
82 . 1 . 1 8 8 LEU HD22 H 1 0.96 0.00 . 2 . . . . A 8 LEU HD22 . 34905 1
83 . 1 . 1 8 8 LEU HD23 H 1 0.96 0.00 . 2 . . . . A 8 LEU HD23 . 34905 1
84 . 1 . 1 8 8 LEU CA C 13 53.3 0.00 . 1 . . . . A 8 LEU CA . 34905 1
85 . 1 . 1 8 8 LEU CB C 13 41.8 0.00 . 1 . . . . A 8 LEU CB . 34905 1
86 . 1 . 1 8 8 LEU CG C 13 24.4 0.00 . 1 . . . . A 8 LEU CG . 34905 1
87 . 1 . 1 8 8 LEU CD1 C 13 22.8 0.00 . 2 . . . . A 8 LEU CD1 . 34905 1
88 . 1 . 1 8 8 LEU CD2 C 13 20.8 0.00 . 2 . . . . A 8 LEU CD2 . 34905 1
89 . 1 . 1 9 9 DSN H H 1 7.51 0.00 . 1 . . . . A 9 DSN H . 34905 1
90 . 1 . 1 9 9 DSN CA C 13 58.0 0.00 . 1 . . . . A 9 DSN CA . 34905 1
91 . 1 . 1 9 9 DSN CB C 13 60.5 0.00 . 1 . . . . A 9 DSN CB . 34905 1
92 . 1 . 1 9 9 DSN HA H 1 4.29 0.00 . 1 . . . . A 9 DSN HA . 34905 1
93 . 1 . 1 9 9 DSN HB2 H 1 4.00 0.00 . 2 . . . . A 9 DSN HB2 . 34905 1
94 . 1 . 1 9 9 DSN HB3 H 1 3.98 0.00 . 2 . . . . A 9 DSN HB3 . 34905 1
95 . 1 . 1 10 10 VAL H H 1 6.92 0.00 . 1 . . . . A 10 VAL H . 34905 1
96 . 1 . 1 10 10 VAL HA H 1 4.68 0.00 . 1 . . . . A 10 VAL HA . 34905 1
97 . 1 . 1 10 10 VAL HB H 1 2.34 0.00 . 1 . . . . A 10 VAL HB . 34905 1
98 . 1 . 1 10 10 VAL HG11 H 1 0.92 0.00 . 2 . . . . A 10 VAL HG11 . 34905 1
99 . 1 . 1 10 10 VAL HG12 H 1 0.92 0.00 . 2 . . . . A 10 VAL HG12 . 34905 1
100 . 1 . 1 10 10 VAL HG13 H 1 0.92 0.00 . 2 . . . . A 10 VAL HG13 . 34905 1
101 . 1 . 1 10 10 VAL HG21 H 1 0.76 0.00 . 2 . . . . A 10 VAL HG21 . 34905 1
102 . 1 . 1 10 10 VAL HG22 H 1 0.76 0.00 . 2 . . . . A 10 VAL HG22 . 34905 1
103 . 1 . 1 10 10 VAL HG23 H 1 0.76 0.00 . 2 . . . . A 10 VAL HG23 . 34905 1
104 . 1 . 1 10 10 VAL CB C 13 30.7 0.00 . 1 . . . . A 10 VAL CB . 34905 1
105 . 1 . 1 10 10 VAL CG1 C 13 18.5 0.00 . 2 . . . . A 10 VAL CG1 . 34905 1
106 . 1 . 1 10 10 VAL CG2 C 13 17.0 0.00 . 2 . . . . A 10 VAL CG2 . 34905 1
107 . 2 . 2 1 1 FTT H21 H 1 2.81 0.00 . 2 . . . . A 101 FTT H21 . 34905 1
108 . 2 . 2 1 1 FTT H22 H 1 2.55 0.00 . 2 . . . . A 101 FTT H22 . 34905 1
109 . 2 . 2 1 1 FTT H3 H 1 4.13 0.00 . 1 . . . . A 101 FTT H3 . 34905 1
110 . 2 . 2 1 1 FTT C2 C 13 44.0 0.00 . 1 . . . . A 101 FTT C2 . 34905 1
111 . 2 . 2 1 1 FTT C3 C 13 68.3 0.00 . 1 . . . . A 101 FTT C3 . 34905 1
stop_
save_