data_17057 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17057 _Entry.Title ; Interaction of fatty acid with myoglobin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-07-13 _Entry.Accession_date 2010-07-13 _Entry.Last_release_date 2010-09-08 _Entry.Original_release_date 2010-09-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Renuka Sriram . . . 17057 2 Ulrike Kreutzer . . . 17057 3 Lifan Shih . . . 17057 4 Thomas Jue . . . 17057 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID binding_constants 1 17057 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 2 17057 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 . . 2010-09-08 2010-07-13 original author . 17057 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17057 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18840435 _Citation.Full_citation . _Citation.Title 'Interaction of fatty acid with myoglobin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 582 _Citation.Journal_issue 25-26 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 3643 _Citation.Page_last 3649 _Citation.Year 2008 _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.Entry_ID _Citation_author.Citation_ID 1 Renuka Sriram . . . 17057 1 2 Ulrike Kreutzer . . . 17057 1 3 Lifan Shih . . . 17057 1 4 Thomas Jue . . . 17057 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17057 _Assembly.ID 1 _Assembly.Name 'MbCN/PLM complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 Mb 1 $Mb A . yes native no no . . . 17057 1 2 PLM 2 $entity_PLM A . yes native no no . . . 17057 1 3 CYN 3 $entity_CYN A . no native no no . . . 17057 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Mb _Entity.Sf_category entity _Entity.Sf_framecode Mb _Entity.Entry_ID 17057 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Mb _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGLSDGEWQQVLNVWGKVEA DIAGHGQEVLIRLFTGHPET LEKFDKFKHLKTEAEMKASE DLKKHGTVVLTALGGILKKK GHHEAELKPLAQSHATKHKI PIKYLEFISDAIIHVLHSKH PGDFGADAQGAMTKALELFR NDIAAKYKELGFQG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 154 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 1028 . myoglobin . . . . . 99.35 153 99.35 100.00 3.23e-103 . . . . 17057 1 2 no BMRB 1030 . myoglobin . . . . . 99.35 153 99.35 100.00 3.23e-103 . . . . 17057 1 3 no BMRB 1031 . myoglobin . . . . . 99.35 153 99.35 100.00 3.23e-103 . . . . 17057 1 4 no BMRB 1032 . myoglobin . . . . . 99.35 153 99.35 100.00 3.23e-103 . . . . 17057 1 5 no BMRB 1033 . myoglobin . . . . . 99.35 153 99.35 100.00 3.23e-103 . . . . 17057 1 6 no BMRB 1202 . myoglobin . . . . . 99.35 153 99.35 100.00 3.23e-103 . . . . 17057 1 7 no BMRB 1203 . myoglobin . . . . . 99.35 153 99.35 100.00 3.23e-103 . . . . 17057 1 8 no BMRB 1205 . myoglobin . . . . . 99.35 153 99.35 100.00 3.23e-103 . . . . 17057 1 9 no BMRB 17116 . myoglobin . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 10 no BMRB 2935 . myoglobin . . . . . 99.35 153 99.35 100.00 3.23e-103 . . . . 17057 1 11 no BMRB 2936 . myoglobin . . . . . 99.35 153 99.35 100.00 3.23e-103 . . . . 17057 1 12 no PDB 1AZI . "Myoglobin (Horse Heart) Recombinant Wild-Type Complexed With Azide" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 13 no PDB 1BJE . "H64t Variant Of Myoglobin (Horse Heart) Recombinant Wild- Type Complexed With Azide" . . . . . 99.35 153 99.35 99.35 1.32e-102 . . . . 17057 1 14 no PDB 1DWR . "Myoglobin (Horse Heart) Wild-Type Complexed With Co" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 15 no PDB 1DWS . "Photolyzed Carbonmonoxy Myoglobin (Horse Heart)" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 16 no PDB 1DWT . "Photorelaxed Horse Heart Myoglobin Co Complex" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 17 no PDB 1GJN . "Hydrogen Peroxide Derived Myoglobin Compound Ii At Ph 5.2" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 18 no PDB 1HRM . "The Proximal Ligand Variant His93tyr Of Horse Heart Myoglobin" . . . . . 99.35 153 99.35 100.00 3.89e-103 . . . . 17057 1 19 no PDB 1HSY . "Origin Of The Ph-Dependent Spectroscopic Properties Of Pentacoordinate Metmyoglobin Variants" . . . . . 99.35 153 99.35 99.35 1.32e-102 . . . . 17057 1 20 no PDB 1NPF . "Myoglobin (Horse Heart) Wild-Type Complexed With Nitric Oxide" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 21 no PDB 1NPG . "Myoglobin (Horse Heart) Wild-Type Complexed With Nitrosoethane" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 22 no PDB 1NZ2 . "K45e Variant Of Horse Heart Myoglobin" . . . . . 99.35 153 99.35 100.00 3.65e-103 . . . . 17057 1 23 no PDB 1NZ3 . "K45e-K63e Variant Of Horse Heart Myoglobin" . . . . . 99.35 153 98.69 100.00 1.34e-102 . . . . 17057 1 24 no PDB 1NZ4 . "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Cadmium" . . . . . 99.35 153 98.69 100.00 1.34e-102 . . . . 17057 1 25 no PDB 1NZ5 . "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Manganese" . . . . . 99.35 153 98.69 100.00 1.34e-102 . . . . 17057 1 26 no PDB 1RSE . "Myoglobin (horse Heart) Mutant With Ser 92 Replaced By Asp (s92d)" . . . . . 99.35 153 99.35 99.35 6.87e-103 . . . . 17057 1 27 no PDB 1WLA . "Myoglobin (horse Heart) Recombinant Wild-type" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 28 no PDB 1XCH . "Myoglobin (Horse Heart) Mutant With Leu 104 Replaced By Asn (L104n)" . . . . . 99.35 153 99.35 99.35 8.46e-103 . . . . 17057 1 29 no PDB 1YMA . "Structural Characterization Of Heme Ligation In The His64-- >tyr Variant Of Myoglobin" . . . . . 99.35 153 99.35 100.00 3.89e-103 . . . . 17057 1 30 no PDB 1YMB . "High Resolution Study Of The Three-Dimensional Structure Of Horse Heart Metmyoglobin" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 31 no PDB 1YMC . "Three-Dimensional Structure Of Cyanomet-Sulfmyoglobin C" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 32 no PDB 2FRF . "Horse Heart Myoglobin, Nitrite Adduct, Crystal Soak" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 33 no PDB 2FRI . "Horse Heart Myoglobin, Nitrite Adduct, Co-crystallized" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 34 no PDB 2FRJ . "Nitrosyl Horse Heart Myoglobin, NitriteDITHIONITE METHOD" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 35 no PDB 2FRK . "Nitrosyl Horse Heart Myoglobin, Nitric Oxide Gas Method" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 36 no PDB 2IN4 . "Crystal Structure Of Myoglobin With Charge Neutralized Heme, Zndmb-Dme" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 37 no PDB 2NSR . "Nitromethane Modified Horse Heart Myoglobin" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 38 no PDB 2NSS . "Nitrobenzene Modified Horse Heart Myoglobin" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 39 no PDB 2O58 . "Horse Heart Met Manganese Myoglobin" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 40 no PDB 2O5B . "Manganese Horse Heart Myoglobin, Reduced" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 41 no PDB 2O5L . "Manganese Horse Heart Myoglobin, Methanol Modified" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 42 no PDB 2O5M . "Manganese Horse Heart Myoglobin, Azide Modified" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 43 no PDB 2O5O . "Manganese Horse Heart Myoglobin, Nitrite Modified" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 44 no PDB 2O5Q . "Manganese Horse Heart Myoglobin, Nitric Oxide Modified" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 45 no PDB 2O5S . "Cobalt Horse Heart Myoglobin, Nitrite Modified" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 46 no PDB 2O5T . "Cobalt Horse Heart Myoglobin, Oxidized" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 47 no PDB 2V1E . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 6.8" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 48 no PDB 2V1F . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 8.7" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 49 no PDB 2V1G . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 5.2" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 50 no PDB 2V1H . "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 5.2" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 51 no PDB 2V1I . "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 6.8" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 52 no PDB 2V1J . "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 8.7" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 53 no PDB 2V1K . "Crystal Structure Of Ferrous Deoxymyoglobin At Ph 6.8" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 54 no PDB 2VLX . "Crystal Structure Of Peroxymyoglobin Generated By Cryoradiolytic Reduction Of Myoglobin Compound Iii" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 55 no PDB 2VLY . "Crystal Structure Of Myoglobin Compound Iii (Radiation- Induced)" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 56 no PDB 2VLZ . "Crystal Structure Of Peroxymyoglobin Generated By Cryoradiolytic Reduction Of Myoglobin Compound Iii" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 57 no PDB 2VM0 . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii Generated After Annealing Of Peroxymyoglobin" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 58 no PDB 3BA2 . "Cyanide Bound Chlorin Substituted Myoglobin" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 59 no PDB 3HC9 . "Ferric Horse Heart Myoglobin; H64v Mutant" . . . . . 99.35 153 99.35 99.35 2.69e-102 . . . . 17057 1 60 no PDB 3HEN . "Ferric Horse Heart Myoglobin; H64vV67R MUTANT" . . . . . 99.35 153 98.69 98.69 1.82e-101 . . . . 17057 1 61 no PDB 3HEO . "Ferric Horse Heart Myoglobin; H64vV67R MUTANT, NITRITE Modified" . . . . . 99.35 153 98.69 98.69 1.82e-101 . . . . 17057 1 62 no PDB 3HEP . "Ferric Horse Heart Myoglobin; H64v Mutant, Nitrite Modified" . . . . . 99.35 153 99.35 99.35 2.69e-102 . . . . 17057 1 63 no PDB 3LR7 . "Ferric Horse Heart Myoglobin, Nitrite Adduct" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 64 no PDB 3LR9 . "X-Ray Photogenerated Ferrous Horse Heart Myoglobin, Nitrite Adduct" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 65 no PDB 3RJ6 . "Crystal Structure Of Horse Heart Ferric Myoglobin; K45eK63EK96E Mutant" . . . . . 99.35 153 98.04 100.00 4.96e-102 . . . . 17057 1 66 no PDB 3RJN . "Horse Heart Myoglobin: D44kD60K MUTANT WITH ZINC (II) - Deuteroporphyrin Dimethyl Ester" . . . . . 99.35 153 98.69 98.69 9.67e-102 . . . . 17057 1 67 no PDB 3V2V . "Nitrite Bound Chlorin Substituted Myoglobin- Method 1" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 68 no PDB 3V2Z . "Nitrite Bound Chlorin Substituted Myoglobin- Method 2" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 69 no PDB 3VAU . "Myoglobin Nitrite Structure: Nitriheme Modified" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 70 no PDB 3VM9 . "Dimeric Horse Myoglobin" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 71 no PDB 3WFT . "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Cobalt(ii) Tetradehydrocorrin" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 72 no PDB 3WFU . "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Cobalt(i) Tetradehydrocorrin" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 73 no PDB 3WI8 . "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Manganese Porphycene" . . . . . 99.35 153 100.00 100.00 8.43e-104 . . . . 17057 1 74 no PDB 3WYO . "Heterodimeric Myoglobin Formed By Domain Swapping" . . . . . 99.35 153 98.69 99.35 2.29e-102 . . . . 17057 1 75 no PDB 4DC7 . "Crystal Structure Of Myoglobin Exposed To Excessive Sonicc Imaging Laser Dose." . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 76 no PDB 4DC8 . "Crystal Structure Of Myoglobin Unexposed To Excessive Sonicc Imaging Laser Dose." . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 77 no PDB 5CMV . "Ultrafast Dynamics In Myoglobin: Dark-state, Co-ligated Structure" . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 78 no PDB 5CN4 . "Ultrafast Dynamics In Myoglobin: -0.1 Ps Time Delay" . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 79 no PDB 5CN5 . "Ultrafast Dynamics In Myoglobin: 0 Ps Time Delay" . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 80 no PDB 5CN6 . "Ultrafast Dynamics In Myoglobin: 0.1 Ps Time Delay" . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 81 no PDB 5CN7 . "Ultrafast Dynamics In Myoglobin: 0.2 Ps Time Delay" . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 82 no PDB 5CN8 . "Ultrafast Dynamics In Myoglobin: 0.3 Ps Time Delay" . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 83 no PDB 5CN9 . "Ultrafast Dynamics In Myoglobin: 0.4 Ps Time Delay" . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 84 no PDB 5CNB . "Ultrafast Dynamics In Myoglobin: 0.5 Ps Time Delay" . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 85 no PDB 5CNC . "Ultrafast Dynamics In Myoglobin: 0.6 Ps Time Delay" . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 86 no PDB 5CND . "Ultrafast Dynamics In Myoglobin: 3 Ps Time Delay" . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 87 no PDB 5CNE . "Ultrafast Dynamics In Myoglobin: 10 Ps Time Delay" . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 88 no PDB 5CNF . "Ultrafast Dynamics In Myoglobin: 50 Ps Time Delay" . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 89 no PDB 5CNG . "Ultrafast Dynamics In Myoglobin: 150 Ps Time Delay" . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 90 no PDB 5D5R . "Horse-heart Myoglobin - Deoxy State" . . . . . 98.70 152 100.00 100.00 5.58e-103 . . . . 17057 1 91 no REF NP_001157488 . "myoglobin [Equus caballus]" . . . . . 100.00 154 100.00 100.00 1.27e-104 . . . . 17057 1 92 no REF XP_008542050 . "PREDICTED: myoglobin [Equus przewalskii]" . . . . . 100.00 154 100.00 100.00 1.27e-104 . . . . 17057 1 93 no SP P68082 . "RecName: Full=Myoglobin" . . . . . 100.00 154 100.00 100.00 1.27e-104 . . . . 17057 1 94 no SP P68083 . "RecName: Full=Myoglobin" . . . . . 100.00 154 100.00 100.00 1.27e-104 . . . . 17057 1 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 . MET . 17057 1 2 . GLY . 17057 1 3 . LEU . 17057 1 4 . SER . 17057 1 5 . ASP . 17057 1 6 . GLY . 17057 1 7 . GLU . 17057 1 8 . TRP . 17057 1 9 . GLN . 17057 1 10 . GLN . 17057 1 11 . VAL . 17057 1 12 . LEU . 17057 1 13 . ASN . 17057 1 14 . VAL . 17057 1 15 . TRP . 17057 1 16 . GLY . 17057 1 17 . LYS . 17057 1 18 . VAL . 17057 1 19 . GLU . 17057 1 20 . ALA . 17057 1 21 . ASP . 17057 1 22 . ILE . 17057 1 23 . ALA . 17057 1 24 . GLY . 17057 1 25 . HIS . 17057 1 26 . GLY . 17057 1 27 . GLN . 17057 1 28 . GLU . 17057 1 29 . VAL . 17057 1 30 . LEU . 17057 1 31 . ILE . 17057 1 32 . ARG . 17057 1 33 . LEU . 17057 1 34 . PHE . 17057 1 35 . THR . 17057 1 36 . GLY . 17057 1 37 . HIS . 17057 1 38 . PRO . 17057 1 39 . GLU . 17057 1 40 . THR . 17057 1 41 . LEU . 17057 1 42 . GLU . 17057 1 43 . LYS . 17057 1 44 . PHE . 17057 1 45 . ASP . 17057 1 46 . LYS . 17057 1 47 . PHE . 17057 1 48 . LYS . 17057 1 49 . HIS . 17057 1 50 . LEU . 17057 1 51 . LYS . 17057 1 52 . THR . 17057 1 53 . GLU . 17057 1 54 . ALA . 17057 1 55 . GLU . 17057 1 56 . MET . 17057 1 57 . LYS . 17057 1 58 . ALA . 17057 1 59 . SER . 17057 1 60 . GLU . 17057 1 61 . ASP . 17057 1 62 . LEU . 17057 1 63 . LYS . 17057 1 64 . LYS . 17057 1 65 . HIS . 17057 1 66 . GLY . 17057 1 67 . THR . 17057 1 68 . VAL . 17057 1 69 . VAL . 17057 1 70 . LEU . 17057 1 71 . THR . 17057 1 72 . ALA . 17057 1 73 . LEU . 17057 1 74 . GLY . 17057 1 75 . GLY . 17057 1 76 . ILE . 17057 1 77 . LEU . 17057 1 78 . LYS . 17057 1 79 . LYS . 17057 1 80 . LYS . 17057 1 81 . GLY . 17057 1 82 . HIS . 17057 1 83 . HIS . 17057 1 84 . GLU . 17057 1 85 . ALA . 17057 1 86 . GLU . 17057 1 87 . LEU . 17057 1 88 . LYS . 17057 1 89 . PRO . 17057 1 90 . LEU . 17057 1 91 . ALA . 17057 1 92 . GLN . 17057 1 93 . SER . 17057 1 94 . HIS . 17057 1 95 . ALA . 17057 1 96 . THR . 17057 1 97 . LYS . 17057 1 98 . HIS . 17057 1 99 . LYS . 17057 1 100 . ILE . 17057 1 101 . PRO . 17057 1 102 . ILE . 17057 1 103 . LYS . 17057 1 104 . TYR . 17057 1 105 . LEU . 17057 1 106 . GLU . 17057 1 107 . PHE . 17057 1 108 . ILE . 17057 1 109 . SER . 17057 1 110 . ASP . 17057 1 111 . ALA . 17057 1 112 . ILE . 17057 1 113 . ILE . 17057 1 114 . HIS . 17057 1 115 . VAL . 17057 1 116 . LEU . 17057 1 117 . HIS . 17057 1 118 . SER . 17057 1 119 . LYS . 17057 1 120 . HIS . 17057 1 121 . PRO . 17057 1 122 . GLY . 17057 1 123 . ASP . 17057 1 124 . PHE . 17057 1 125 . GLY . 17057 1 126 . ALA . 17057 1 127 . ASP . 17057 1 128 . ALA . 17057 1 129 . GLN . 17057 1 130 . GLY . 17057 1 131 . ALA . 17057 1 132 . MET . 17057 1 133 . THR . 17057 1 134 . LYS . 17057 1 135 . ALA . 17057 1 136 . LEU . 17057 1 137 . GLU . 17057 1 138 . LEU . 17057 1 139 . PHE . 17057 1 140 . ARG . 17057 1 141 . ASN . 17057 1 142 . ASP . 17057 1 143 . ILE . 17057 1 144 . ALA . 17057 1 145 . ALA . 17057 1 146 . LYS . 17057 1 147 . TYR . 17057 1 148 . LYS . 17057 1 149 . GLU . 17057 1 150 . LEU . 17057 1 151 . GLY . 17057 1 152 . PHE . 17057 1 153 . GLN . 17057 1 154 . GLY . 17057 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 . MET 1 1 17057 1 . GLY 2 2 17057 1 . LEU 3 3 17057 1 . SER 4 4 17057 1 . ASP 5 5 17057 1 . GLY 6 6 17057 1 . GLU 7 7 17057 1 . TRP 8 8 17057 1 . GLN 9 9 17057 1 . GLN 10 10 17057 1 . VAL 11 11 17057 1 . LEU 12 12 17057 1 . ASN 13 13 17057 1 . VAL 14 14 17057 1 . TRP 15 15 17057 1 . GLY 16 16 17057 1 . LYS 17 17 17057 1 . VAL 18 18 17057 1 . GLU 19 19 17057 1 . ALA 20 20 17057 1 . ASP 21 21 17057 1 . ILE 22 22 17057 1 . ALA 23 23 17057 1 . GLY 24 24 17057 1 . HIS 25 25 17057 1 . GLY 26 26 17057 1 . GLN 27 27 17057 1 . GLU 28 28 17057 1 . VAL 29 29 17057 1 . LEU 30 30 17057 1 . ILE 31 31 17057 1 . ARG 32 32 17057 1 . LEU 33 33 17057 1 . PHE 34 34 17057 1 . THR 35 35 17057 1 . GLY 36 36 17057 1 . HIS 37 37 17057 1 . PRO 38 38 17057 1 . GLU 39 39 17057 1 . THR 40 40 17057 1 . LEU 41 41 17057 1 . GLU 42 42 17057 1 . LYS 43 43 17057 1 . PHE 44 44 17057 1 . ASP 45 45 17057 1 . LYS 46 46 17057 1 . PHE 47 47 17057 1 . LYS 48 48 17057 1 . HIS 49 49 17057 1 . LEU 50 50 17057 1 . LYS 51 51 17057 1 . THR 52 52 17057 1 . GLU 53 53 17057 1 . ALA 54 54 17057 1 . GLU 55 55 17057 1 . MET 56 56 17057 1 . LYS 57 57 17057 1 . ALA 58 58 17057 1 . SER 59 59 17057 1 . GLU 60 60 17057 1 . ASP 61 61 17057 1 . LEU 62 62 17057 1 . LYS 63 63 17057 1 . LYS 64 64 17057 1 . HIS 65 65 17057 1 . GLY 66 66 17057 1 . THR 67 67 17057 1 . VAL 68 68 17057 1 . VAL 69 69 17057 1 . LEU 70 70 17057 1 . THR 71 71 17057 1 . ALA 72 72 17057 1 . LEU 73 73 17057 1 . GLY 74 74 17057 1 . GLY 75 75 17057 1 . ILE 76 76 17057 1 . LEU 77 77 17057 1 . LYS 78 78 17057 1 . LYS 79 79 17057 1 . LYS 80 80 17057 1 . GLY 81 81 17057 1 . HIS 82 82 17057 1 . HIS 83 83 17057 1 . GLU 84 84 17057 1 . ALA 85 85 17057 1 . GLU 86 86 17057 1 . LEU 87 87 17057 1 . LYS 88 88 17057 1 . PRO 89 89 17057 1 . LEU 90 90 17057 1 . ALA 91 91 17057 1 . GLN 92 92 17057 1 . SER 93 93 17057 1 . HIS 94 94 17057 1 . ALA 95 95 17057 1 . THR 96 96 17057 1 . LYS 97 97 17057 1 . HIS 98 98 17057 1 . LYS 99 99 17057 1 . ILE 100 100 17057 1 . PRO 101 101 17057 1 . ILE 102 102 17057 1 . LYS 103 103 17057 1 . TYR 104 104 17057 1 . LEU 105 105 17057 1 . GLU 106 106 17057 1 . PHE 107 107 17057 1 . ILE 108 108 17057 1 . SER 109 109 17057 1 . ASP 110 110 17057 1 . ALA 111 111 17057 1 . ILE 112 112 17057 1 . ILE 113 113 17057 1 . HIS 114 114 17057 1 . VAL 115 115 17057 1 . LEU 116 116 17057 1 . HIS 117 117 17057 1 . SER 118 118 17057 1 . LYS 119 119 17057 1 . HIS 120 120 17057 1 . PRO 121 121 17057 1 . GLY 122 122 17057 1 . ASP 123 123 17057 1 . PHE 124 124 17057 1 . GLY 125 125 17057 1 . ALA 126 126 17057 1 . ASP 127 127 17057 1 . ALA 128 128 17057 1 . GLN 129 129 17057 1 . GLY 130 130 17057 1 . ALA 131 131 17057 1 . MET 132 132 17057 1 . THR 133 133 17057 1 . LYS 134 134 17057 1 . ALA 135 135 17057 1 . LEU 136 136 17057 1 . GLU 137 137 17057 1 . LEU 138 138 17057 1 . PHE 139 139 17057 1 . ARG 140 140 17057 1 . ASN 141 141 17057 1 . ASP 142 142 17057 1 . ILE 143 143 17057 1 . ALA 144 144 17057 1 . ALA 145 145 17057 1 . LYS 146 146 17057 1 . TYR 147 147 17057 1 . LYS 148 148 17057 1 . GLU 149 149 17057 1 . LEU 150 150 17057 1 . GLY 151 151 17057 1 . PHE 152 152 17057 1 . GLN 153 153 17057 1 . GLY 154 154 17057 1 stop_ save_ save_entity_PLM _Entity.Sf_category entity _Entity.Sf_framecode entity_PLM _Entity.Entry_ID 17057 _Entity.ID 2 _Entity.BMRB_code PLM _Entity.Name 'PALMITIC ACID' _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 PLM _Entity.Nonpolymer_comp_label $chem_comp_PLM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 256.424 _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 'PALMITIC ACID' BMRB 17057 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PALMITIC ACID' BMRB 17057 2 PLM 'Three letter code' 17057 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 PLM $chem_comp_PLM 17057 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 PLM C1 17057 2 2 1 PLM C2 17057 2 3 1 PLM C3 17057 2 4 1 PLM C4 17057 2 5 1 PLM C5 17057 2 6 1 PLM C6 17057 2 7 1 PLM C7 17057 2 8 1 PLM C8 17057 2 9 1 PLM C9 17057 2 10 1 PLM CA 17057 2 11 1 PLM CB 17057 2 12 1 PLM CC 17057 2 13 1 PLM CD 17057 2 14 1 PLM CE 17057 2 15 1 PLM CF 17057 2 16 1 PLM CG 17057 2 17 1 PLM H 17057 2 18 1 PLM H21 17057 2 19 1 PLM H22 17057 2 20 1 PLM H31 17057 2 21 1 PLM H32 17057 2 22 1 PLM H41 17057 2 23 1 PLM H42 17057 2 24 1 PLM H51 17057 2 25 1 PLM H52 17057 2 26 1 PLM H61 17057 2 27 1 PLM H62 17057 2 28 1 PLM H71 17057 2 29 1 PLM H72 17057 2 30 1 PLM H81 17057 2 31 1 PLM H82 17057 2 32 1 PLM H91 17057 2 33 1 PLM H92 17057 2 34 1 PLM HA1 17057 2 35 1 PLM HA2 17057 2 36 1 PLM HB1 17057 2 37 1 PLM HB2 17057 2 38 1 PLM HC1 17057 2 39 1 PLM HC2 17057 2 40 1 PLM HD1 17057 2 41 1 PLM HD2 17057 2 42 1 PLM HE1 17057 2 43 1 PLM HE2 17057 2 44 1 PLM HF1 17057 2 45 1 PLM HF2 17057 2 46 1 PLM HG1 17057 2 47 1 PLM HG2 17057 2 48 1 PLM HG3 17057 2 49 1 PLM O1 17057 2 50 1 PLM O2 17057 2 stop_ save_ save_entity_CYN _Entity.Sf_category entity _Entity.Sf_framecode entity_CYN _Entity.Entry_ID 17057 _Entity.ID 3 _Entity.BMRB_code CYN _Entity.Name 'CYANIDE ION' _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 CYN _Entity.Nonpolymer_comp_label $chem_comp_CYN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 26.017 _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 'CYANIDE ION' BMRB 17057 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CYANIDE ION' BMRB 17057 3 CYN 'Three letter code' 17057 3 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 CYN $chem_comp_CYN 17057 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CYN C 17057 3 2 1 CYN N 17057 3 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 17057 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Mb . 9796 organism . 'Equus caballus' Horse . . Eukaryota Metazoa Equus caballus . . . . . . . . . . . . . . . . . . . . . 17057 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 17057 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Mb . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . Sigma . . 17057 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PLM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PLM _Chem_comp.Entry_ID 17057 _Chem_comp.ID PLM _Chem_comp.Provenance PDB _Chem_comp.Name 'PALMITIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PLM _Chem_comp.PDB_code PLM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces FAT,PLY _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PLM _Chem_comp.Number_atoms_all 50 _Chem_comp.Number_atoms_nh 18 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) _Chem_comp.Mon_nstd_flag . _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 'C16 H32 O2' _Chem_comp.Formula_weight 256.424 _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 1LIE _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 CCCCCCCCCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 17057 PLM CCCCCCCCCCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17057 PLM CCCCCCCCCCCCCCCC(O)=O SMILES CACTVS 3.341 17057 PLM CCCCCCCCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.341 17057 PLM InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI InChI 1.03 17057 PLM IPCSVZSSVZVIGE-UHFFFAOYSA-N InChIKey InChI 1.03 17057 PLM O=C(O)CCCCCCCCCCCCCCC SMILES ACDLabs 10.04 17057 PLM 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 'hexadecanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 17057 PLM 'hexadecanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17057 PLM 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 no no . . . . -44.797 . 67.181 . -6.007 . 0.142 0.001 -8.190 1 . 17057 PLM O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -45.197 . 66.011 . -6.150 . -0.449 -0.004 -9.395 2 . 17057 PLM O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -43.601 . 67.509 . -6.162 . 1.347 0.014 -8.109 3 . 17057 PLM C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -45.810 . 68.243 . -5.609 . -0.697 -0.007 -6.939 4 . 17057 PLM C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -45.543 . 69.607 . -6.238 . 0.215 0.002 -5.711 5 . 17057 PLM C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -46.461 . 70.654 . -5.622 . -0.636 -0.007 -4.441 6 . 17057 PLM C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -46.177 . 72.051 . -6.141 . 0.276 0.003 -3.214 7 . 17057 PLM C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -46.910 . 72.314 . -7.437 . -0.576 -0.006 -1.943 8 . 17057 PLM C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -48.412 . 72.321 . -7.219 . 0.337 0.003 -0.716 9 . 17057 PLM C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -49.152 . 72.429 . -8.534 . -0.515 -0.005 0.553 10 . 17057 PLM C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -50.654 . 72.326 . -8.324 . 0.398 0.004 1.781 11 . 17057 PLM CA CA CA CA . C . . N 0 . . . 1 no no . . . . -51.400 . 72.369 . -9.642 . -0.454 -0.005 3.051 12 . 17057 PLM CB CB CB CB . C . . N 0 . . . 1 no no . . . . -51.090 . 71.161 . -10.508 . 0.459 0.005 4.279 13 . 17057 PLM CC CC CC CC . C . . N 0 . . . 1 no no . . . . -51.661 . 71.343 . -11.904 . -0.393 -0.004 5.549 14 . 17057 PLM CD CD CD CD . C . . N 0 . . . 1 no no . . . . -51.577 . 70.068 . -12.725 . 0.520 0.005 6.776 15 . 17057 PLM CE CE CE CE . C . . N 0 . . . 1 no no . . . . -51.979 . 70.319 . -14.179 . -0.332 -0.003 8.047 16 . 17057 PLM CF CF CF CF . C . . N 0 . . . 1 no no . . . . -53.353 . 70.967 . -14.294 . 0.580 0.006 9.274 17 . 17057 PLM CG CG CG CG . C . . N 0 . . . 1 no no . . . . -53.698 . 71.281 . -15.743 . -0.271 -0.003 10.544 18 . 17057 PLM H H H H . H . . N 0 . . . 1 no no . . . . -46.106 . 65.761 . -6.032 . 0.089 0.001 -10.198 19 . 17057 PLM H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . -46.847 . 67.901 . -5.833 . -1.317 -0.904 -6.923 20 . 17057 PLM H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . -45.877 . 68.327 . -4.499 . -1.336 0.875 -6.923 21 . 17057 PLM H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . -44.469 . 69.897 . -6.164 . 0.835 0.899 -5.727 22 . 17057 PLM H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . -45.628 . 69.578 . -7.349 . 0.854 -0.880 -5.727 23 . 17057 PLM H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . -47.532 . 70.382 . -5.765 . -1.256 -0.903 -4.426 24 . 17057 PLM H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . -46.415 . 70.622 . -4.508 . -1.275 0.876 -4.426 25 . 17057 PLM H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . -46.408 . 72.827 . -5.374 . 0.896 0.899 -3.229 26 . 17057 PLM H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . -45.082 . 72.234 . -6.245 . 0.915 -0.880 -3.229 27 . 17057 PLM H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -46.560 . 73.254 . -7.924 . -1.195 -0.903 -1.928 28 . 17057 PLM H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -46.612 . 71.590 . -8.232 . -1.214 0.876 -1.928 29 . 17057 PLM H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . -48.745 . 71.434 . -6.631 . 0.956 0.900 -0.731 30 . 17057 PLM H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . -48.720 . 73.122 . -6.507 . 0.976 -0.879 -0.731 31 . 17057 PLM H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . -48.876 . 73.358 . -9.085 . -1.134 -0.902 0.569 32 . 17057 PLM H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . -48.787 . 71.678 . -9.273 . -1.154 0.877 0.569 33 . 17057 PLM H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . -50.922 . 71.420 . -7.731 . 1.017 0.901 1.766 34 . 17057 PLM H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . -51.022 . 73.107 . -7.619 . 1.037 -0.878 1.766 35 . 17057 PLM HA1 HA1 HA1 1HA . H . . N 0 . . . 1 no no . . . . -52.497 . 72.482 . -9.482 . -1.073 -0.901 3.067 36 . 17057 PLM HA2 HA2 HA2 2HA . H . . N 0 . . . 1 no no . . . . -51.202 . 73.320 . -10.188 . -1.093 0.878 3.067 37 . 17057 PLM HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . -49.997 . 70.939 . -10.533 . 1.078 0.901 4.263 38 . 17057 PLM HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . -51.441 . 70.213 . -10.037 . 1.098 -0.878 4.263 39 . 17057 PLM HC1 HC1 HC1 1HC . H . . N 0 . . . 1 no no . . . . -52.705 . 71.731 . -11.866 . -1.012 -0.901 5.564 40 . 17057 PLM HC2 HC2 HC2 2HC . H . . N 0 . . . 1 no no . . . . -51.174 . 72.196 . -12.431 . -1.032 0.878 5.564 41 . 17057 PLM HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . -50.567 . 69.600 . -12.653 . 1.139 0.902 6.761 42 . 17057 PLM HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . -52.178 . 69.246 . -12.269 . 1.158 -0.877 6.761 43 . 17057 PLM HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . -51.205 . 70.917 . -14.713 . -0.952 -0.900 8.062 44 . 17057 PLM HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . -51.924 . 69.381 . -14.779 . -0.971 0.879 8.062 45 . 17057 PLM HF1 HF1 HF1 1HF . H . . N 0 . . . 1 no no . . . . -54.141 . 70.342 . -13.812 . 1.200 0.903 9.259 46 . 17057 PLM HF2 HF2 HF2 2HF . H . . N 0 . . . 1 no no . . . . -53.433 . 71.872 . -13.649 . 1.219 -0.876 9.259 47 . 17057 PLM HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . -54.703 . 71.755 . -15.827 . 0.379 0.004 11.419 48 . 17057 PLM HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . -52.909 . 71.905 . -16.225 . -0.910 0.880 10.560 49 . 17057 PLM HG3 HG3 HG3 3HG . H . . N 0 . . . 1 no no . . . . -53.617 . 70.375 . -16.388 . -0.891 -0.899 10.560 50 . 17057 PLM 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 O1 no N 1 . 17057 PLM 2 . DOUB C1 O2 no N 2 . 17057 PLM 3 . SING C1 C2 no N 3 . 17057 PLM 4 . SING O1 H no N 4 . 17057 PLM 5 . SING C2 C3 no N 5 . 17057 PLM 6 . SING C2 H21 no N 6 . 17057 PLM 7 . SING C2 H22 no N 7 . 17057 PLM 8 . SING C3 C4 no N 8 . 17057 PLM 9 . SING C3 H31 no N 9 . 17057 PLM 10 . SING C3 H32 no N 10 . 17057 PLM 11 . SING C4 C5 no N 11 . 17057 PLM 12 . SING C4 H41 no N 12 . 17057 PLM 13 . SING C4 H42 no N 13 . 17057 PLM 14 . SING C5 C6 no N 14 . 17057 PLM 15 . SING C5 H51 no N 15 . 17057 PLM 16 . SING C5 H52 no N 16 . 17057 PLM 17 . SING C6 C7 no N 17 . 17057 PLM 18 . SING C6 H61 no N 18 . 17057 PLM 19 . SING C6 H62 no N 19 . 17057 PLM 20 . SING C7 C8 no N 20 . 17057 PLM 21 . SING C7 H71 no N 21 . 17057 PLM 22 . SING C7 H72 no N 22 . 17057 PLM 23 . SING C8 C9 no N 23 . 17057 PLM 24 . SING C8 H81 no N 24 . 17057 PLM 25 . SING C8 H82 no N 25 . 17057 PLM 26 . SING C9 CA no N 26 . 17057 PLM 27 . SING C9 H91 no N 27 . 17057 PLM 28 . SING C9 H92 no N 28 . 17057 PLM 29 . SING CA CB no N 29 . 17057 PLM 30 . SING CA HA1 no N 30 . 17057 PLM 31 . SING CA HA2 no N 31 . 17057 PLM 32 . SING CB CC no N 32 . 17057 PLM 33 . SING CB HB1 no N 33 . 17057 PLM 34 . SING CB HB2 no N 34 . 17057 PLM 35 . SING CC CD no N 35 . 17057 PLM 36 . SING CC HC1 no N 36 . 17057 PLM 37 . SING CC HC2 no N 37 . 17057 PLM 38 . SING CD CE no N 38 . 17057 PLM 39 . SING CD HD1 no N 39 . 17057 PLM 40 . SING CD HD2 no N 40 . 17057 PLM 41 . SING CE CF no N 41 . 17057 PLM 42 . SING CE HE1 no N 42 . 17057 PLM 43 . SING CE HE2 no N 43 . 17057 PLM 44 . SING CF CG no N 44 . 17057 PLM 45 . SING CF HF1 no N 45 . 17057 PLM 46 . SING CF HF2 no N 46 . 17057 PLM 47 . SING CG HG1 no N 47 . 17057 PLM 48 . SING CG HG2 no N 48 . 17057 PLM 49 . SING CG HG3 no N 49 . 17057 PLM stop_ save_ save_chem_comp_CYN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CYN _Chem_comp.Entry_ID 17057 _Chem_comp.ID CYN _Chem_comp.Provenance PDB _Chem_comp.Name 'CYANIDE ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CYN _Chem_comp.PDB_code CYN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces CN _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CYN _Chem_comp.Number_atoms_all 2 _Chem_comp.Number_atoms_nh 2 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/CN/c1-2/q-1 _Chem_comp.Mon_nstd_flag . _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 -1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C N' _Chem_comp.Formula_weight 26.017 _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 1B0B _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-]#N SMILES ACDLabs 10.04 17057 CYN [C-]#N SMILES CACTVS 3.341 17057 CYN [C-]#N SMILES 'OpenEye OEToolkits' 1.5.0 17057 CYN [C-]#N SMILES_CANONICAL CACTVS 3.341 17057 CYN [C-]#N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17057 CYN InChI=1S/CN/c1-2/q-1 InChI InChI 1.03 17057 CYN XFXPMWWXUTWYJX-UHFFFAOYSA-N InChIKey InChI 1.03 17057 CYN 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 cyanide 'SYSTEMATIC NAME' ACDLabs 10.04 17057 CYN cyanide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17057 CYN 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 C C C C . C . . N -1 . . . 1 no no . . . . 6.708 . -5.042 . 17.519 . 0.000 0.000 -0.611 1 . 17057 CYN N N N N . N . . N 0 . . . 1 no no . . . . 6.693 . -5.522 . 16.471 . 0.000 0.000 0.524 2 . 17057 CYN 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 . TRIP C N no N 1 . 17057 CYN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17057 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '95% H2O/5% 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 PLM 'natural abundance' . . 2 $entity_PLM . . . 0 0.4 mM . . . . 17057 1 2 Mb 'natural abundance' . . 1 $Mb . . 0.8 . . mM . . . . 17057 1 3 'Tris buffer' 'natural abundance' . . . . . . 30 . . mM . . . . 17057 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 17057 1 5 CN 'natural abundance' . . 3 $entity_CYN . . 0.8 . . mM . . . . 17057 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17057 1 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17057 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 17057 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 pH 7.4 . pH 17057 1 pressure 1 . atm 17057 1 temperature 308 . K 17057 1 stop_ save_ ############################ # Computer software used # ############################ save_SigmaPlot _Software.Sf_category software _Software.Sf_framecode SigmaPlot _Software.Entry_ID 17057 _Software.ID 1 _Software.Name SigmaPlot _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Systat Software, Inc., Point Richmond, CA' . . 17057 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'statistical analysis' 17057 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17057 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17057 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 500 . . . 17057 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 17057 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '1H NMR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17057 1 stop_ save_ save_binding_data _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode binding_data _Binding_value_list.Entry_ID 17057 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 '1H NMR' 1 $sample_1 isotropic 17057 1 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $SigmaPlot . . 17057 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 1 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 0.035 0.008 mM 17057 1 2 1 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 0.043 0.013 mM 17057 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 Mb 1 $Mb 17057 1 1 1 2 PLM 2 $entity_PLM 17057 1 2 1 1 Mb 1 $Mb 17057 1 2 1 2 PLM 2 $entity_PLM 17057 1 stop_ save_