data_30230
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution NMR Structure of Lasso Peptide Klebsidin
;
_BMRB_accession_number 30230
_BMRB_flat_file_name bmr30230.str
_Entry_type original
_Submission_date 2017-01-13
_Accession_date 2017-01-13
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Bushin L. B. .
2 Metelev M. . .
3 Severinov K. . .
4 Seyedsayamdost M. R. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 89
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2017-04-20 update BMRB 'update entry citation'
2017-02-02 original author 'original release'
stop_
_Original_release_date 2017-01-30
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Acinetodin and Klebsidin, RNA Polymerase Targeting Lasso Peptides Produced by Human Isolates of Acinetobacter gyllenbergii and Klebsiella pneumoniae.
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 28106375
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Metelev M. . .
2 Arseniev A. . .
3 Bushin L. B. .
4 Kuznedelov K. . .
5 Artamonova T. O. .
6 Kondratenko R. . .
7 Khodorkovskii M. . .
8 Seyedsayamdost M. R. .
9 Severinov K. . .
stop_
_Journal_abbreviation 'ACS Chem. Biol.'
_Journal_volume 12
_Journal_issue 3
_Journal_ISSN 1554-8937
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 814
_Page_last 824
_Year 2017
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name Klebsidin
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity_1 $entity_1
stop_
_System_molecular_weight .
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common entity_1
_Molecular_mass 2052.247
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 19
_Mol_residue_sequence
;
GSDGPIIEFFNPNGVMHYG
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 ASP 4 GLY 5 PRO
6 ILE 7 ILE 8 GLU 9 PHE 10 PHE
11 ASN 12 PRO 13 ASN 14 GLY 15 VAL
16 MET 17 HIS 18 TYR 19 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$entity_1 'Klebsiella pneumoniae' 1455603 Bacteria . Klebsiella pneumoniae
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$entity_1 'recombinant technology' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '10 mg/mL Klebsidin, 90% H2O/10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 10 mg/mL 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name CYANA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure calculation'
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name MestReNova
_Version .
loop_
_Vendor
_Address
_Electronic_address
Mestrelab . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AvanceIII
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_1D_1H_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '1D 1H'
_Sample_label $sample_1
save_
save_2D_1H-1H_COSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H COSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HMBC_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HMBC'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 7 . pH
pressure 1 . Pa
temperature 283 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953
DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0
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
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'1D 1H'
'2D 1H-1H COSY'
'2D 1H-1H TOCSY'
'2D 1H-1H NOESY'
'2D 1H-13C HSQC'
'2D 1H-13C HMBC'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name entity_1
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 GLY H H 7.410 0.005 .
2 1 1 GLY HA2 H 3.495 0.010 .
3 2 2 SER H H 9.320 0.010 .
4 2 2 SER HA H 4.440 0.010 .
5 2 2 SER HB2 H 3.750 0.010 .
6 2 2 SER HB3 H 3.780 0.010 .
7 3 3 ASP H H 8.444 0.050 .
8 3 3 ASP HA H 4.820 0.010 .
9 3 3 ASP HB2 H 2.620 0.010 .
10 3 3 ASP HB3 H 2.550 0.010 .
11 4 4 GLY H H 7.900 0.010 .
12 4 4 GLY HA2 H 3.410 0.010 .
13 4 4 GLY HA3 H 4.110 0.010 .
14 5 5 PRO HA H 4.180 0.010 .
15 5 5 PRO HB2 H 1.730 0.010 .
16 5 5 PRO HB3 H 1.990 0.010 .
17 5 5 PRO HG2 H 1.720 0.010 .
18 5 5 PRO HG3 H 1.780 0.010 .
19 5 5 PRO HD2 H 3.380 0.010 .
20 5 5 PRO HD3 H 3.140 0.010 .
21 6 6 ILE H H 7.970 0.010 .
22 6 6 ILE HA H 4.100 0.010 .
23 6 6 ILE HB H 0.690 0.010 .
24 6 6 ILE HG12 H 1.000 0.010 .
25 6 6 ILE HG13 H 0.670 0.010 .
26 6 6 ILE HG2 H 0.690 0.010 .
27 6 6 ILE HD1 H 0.370 0.010 .
28 7 7 ILE H H 8.328 0.010 .
29 7 7 ILE HA H 3.520 0.010 .
30 7 7 ILE HB H 1.380 0.010 .
31 7 7 ILE HG12 H 0.720 0.010 .
32 7 7 ILE HG13 H 1.260 0.010 .
33 7 7 ILE HG2 H 0.530 0.010 .
34 7 7 ILE HD1 H 0.520 0.010 .
35 8 8 GLU H H 7.820 0.010 .
36 8 8 GLU HA H 3.730 0.005 .
37 8 8 GLU HB2 H 1.490 0.010 .
38 8 8 GLU HB3 H 1.130 0.010 .
39 8 8 GLU HG2 H 1.800 0.005 .
40 8 8 GLU HG3 H 1.580 0.005 .
41 9 9 PHE H H 7.690 0.010 .
42 9 9 PHE HA H 4.095 0.010 .
43 9 9 PHE HB2 H 2.710 0.010 .
44 9 9 PHE HB3 H 2.850 0.010 .
45 9 9 PHE HD1 H 6.930 0.010 .
46 9 9 PHE HD2 H 6.930 0.010 .
47 9 9 PHE HE1 H 7.100 0.010 .
48 9 9 PHE HE2 H 7.100 0.010 .
49 9 9 PHE HZ H 7.050 0.010 .
50 10 10 PHE HA H 4.150 0.010 .
51 10 10 PHE HB2 H 2.790 0.010 .
52 10 10 PHE HB3 H 2.520 0.010 .
53 10 10 PHE HD1 H 6.780 0.010 .
54 10 10 PHE HD2 H 6.780 0.010 .
55 10 10 PHE HE1 H 6.990 0.010 .
56 10 10 PHE HE2 H 6.990 0.010 .
57 10 10 PHE HZ H 6.950 0.010 .
58 12 12 PRO HA H 4.015 0.010 .
59 12 12 PRO HB2 H 2.000 0.010 .
60 12 12 PRO HB3 H 1.680 0.010 .
61 12 12 PRO HD2 H 3.390 0.010 .
62 12 12 PRO HD3 H 3.160 0.010 .
63 15 15 VAL HA H 3.740 0.010 .
64 15 15 VAL HB H 1.810 0.010 .
65 15 15 VAL HG1 H 0.650 0.010 .
66 15 15 VAL HG2 H 0.650 0.010 .
67 16 16 MET H H 8.060 0.010 .
68 16 16 MET HA H 5.390 0.010 .
69 16 16 MET HB2 H 2.090 0.010 .
70 16 16 MET HB3 H 1.530 0.010 .
71 16 16 MET HG2 H 2.160 0.010 .
72 16 16 MET HG3 H 2.220 0.010 .
73 16 16 MET HE H 1.790 0.000 .
74 17 17 HIS HA H 5.390 0.000 .
75 17 17 HIS HB2 H 2.510 0.010 .
76 17 17 HIS HB3 H 3.000 0.010 .
77 17 17 HIS HD2 H 6.360 0.000 .
78 17 17 HIS HE1 H 8.340 0.010 .
79 18 18 TYR H H 9.400 0.010 .
80 18 18 TYR HA H 4.645 0.010 .
81 18 18 TYR HB2 H 2.930 0.000 .
82 18 18 TYR HB3 H 2.890 0.000 .
83 18 18 TYR HD1 H 6.700 0.000 .
84 18 18 TYR HD2 H 6.700 0.000 .
85 18 18 TYR HE1 H 6.580 0.000 .
86 18 18 TYR HE2 H 6.580 0.000 .
87 19 19 GLY H H 8.030 0.010 .
88 19 19 GLY HA2 H 3.730 0.010 .
89 19 19 GLY HA3 H 3.670 0.010 .
stop_
save_