data_17116
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 17116
_Entry.Title
;
1H NMR studies of pyridine binding to metmyoglobin
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2010-08-11
_Entry.Accession_date 2010-08-11
_Entry.Last_release_date 2010-11-10
_Entry.Original_release_date 2010-11-10
_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 Yu Chen . . . 17116
2 Gaohua Liu . . . 17116
3 Wenxia Tang . . . 17116
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
'chemical rates' 1 17116
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'binding constants' 1 17116
'kinetic rates' 3 17116
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 . . 2010-11-10 2010-08-11 original author . 17116
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 17116
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title '1H NMR studies of pyridine binding to metmyoglobin'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Inorg. Chim. Acta'
_Citation.Journal_name_full .
_Citation.Journal_volume 249
_Citation.Journal_issue .
_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 239
_Citation.Page_last 243
_Citation.Year 1996
_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 Yu Chen . . . 17116 1
2 Gaohua Liu . . . 17116 1
3 Wenxia Tang . . . 17116 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 17116
_Assembly.ID 1
_Assembly.Name 'myoglobin/pyridine complex'
_Assembly.BMRB_code .
_Assembly.Number_of_components 2
_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 myoglobin 1 $myoglobin A . yes native no no . . . 17116 1
2 pyridine 2 $OPY A . yes native no no . . . 17116 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_myoglobin
_Entity.Sf_category entity
_Entity.Sf_framecode myoglobin
_Entity.Entry_ID 17116
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name myoglobin
_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
;
GLSDGEWQQVLNVWGKVEAD
IAGHGQEVLIRLFTGHPETL
EKFDKFKHLKTEAEMKASED
LKKHGTVVLTALGGILKKKG
HHEAELKPLAQSHATKHKIP
IKYLEFISDAIIHVLHSKHP
GDFGADAQGAMTKALELFRN
DIAAKYKELGFQG
;
_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 OPY
_Entity.Nonpolymer_comp_label $chem_comp_OPY
_Entity.Number_of_monomers 153
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_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 . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1
2 no BMRB 1030 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1
3 no BMRB 1031 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1
4 no BMRB 1032 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1
5 no BMRB 1033 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1
6 no BMRB 1202 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1
7 no BMRB 1203 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1
8 no BMRB 1205 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1
9 no BMRB 17057 . Mb . . . . . 100.00 154 100.00 100.00 8.38e-104 . . . . 17116 1
10 no BMRB 2935 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1
11 no BMRB 2936 . myoglobin . . . . . 100.00 153 99.35 100.00 3.35e-103 . . . . 17116 1
12 no PDB 1AZI . "Myoglobin (Horse Heart) Recombinant Wild-Type Complexed With Azide" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
13 no PDB 1BJE . "H64t Variant Of Myoglobin (Horse Heart) Recombinant Wild- Type Complexed With Azide" . . . . . 100.00 153 99.35 99.35 1.33e-102 . . . . 17116 1
14 no PDB 1DWR . "Myoglobin (Horse Heart) Wild-Type Complexed With Co" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
15 no PDB 1DWS . "Photolyzed Carbonmonoxy Myoglobin (Horse Heart)" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
16 no PDB 1DWT . "Photorelaxed Horse Heart Myoglobin Co Complex" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
17 no PDB 1GJN . "Hydrogen Peroxide Derived Myoglobin Compound Ii At Ph 5.2" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
18 no PDB 1HRM . "The Proximal Ligand Variant His93tyr Of Horse Heart Myoglobin" . . . . . 100.00 153 99.35 100.00 4.22e-103 . . . . 17116 1
19 no PDB 1HSY . "Origin Of The Ph-Dependent Spectroscopic Properties Of Pentacoordinate Metmyoglobin Variants" . . . . . 100.00 153 99.35 99.35 1.33e-102 . . . . 17116 1
20 no PDB 1NPF . "Myoglobin (Horse Heart) Wild-Type Complexed With Nitric Oxide" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
21 no PDB 1NPG . "Myoglobin (Horse Heart) Wild-Type Complexed With Nitrosoethane" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
22 no PDB 1NZ2 . "K45e Variant Of Horse Heart Myoglobin" . . . . . 100.00 153 99.35 100.00 4.45e-103 . . . . 17116 1
23 no PDB 1NZ3 . "K45e-K63e Variant Of Horse Heart Myoglobin" . . . . . 100.00 153 98.69 100.00 1.53e-102 . . . . 17116 1
24 no PDB 1NZ4 . "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Cadmium" . . . . . 100.00 153 98.69 100.00 1.53e-102 . . . . 17116 1
25 no PDB 1NZ5 . "The Horse Heart Myoglobin Variant K45eK63E COMPLEXED WITH Manganese" . . . . . 100.00 153 98.69 100.00 1.53e-102 . . . . 17116 1
26 no PDB 1RSE . "Myoglobin (horse Heart) Mutant With Ser 92 Replaced By Asp (s92d)" . . . . . 100.00 153 99.35 99.35 7.36e-103 . . . . 17116 1
27 no PDB 1WLA . "Myoglobin (horse Heart) Recombinant Wild-type" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
28 no PDB 1XCH . "Myoglobin (Horse Heart) Mutant With Leu 104 Replaced By Asn (L104n)" . . . . . 100.00 153 99.35 99.35 1.09e-102 . . . . 17116 1
29 no PDB 1YMA . "Structural Characterization Of Heme Ligation In The His64-- >tyr Variant Of Myoglobin" . . . . . 100.00 153 99.35 100.00 4.22e-103 . . . . 17116 1
30 no PDB 1YMB . "High Resolution Study Of The Three-Dimensional Structure Of Horse Heart Metmyoglobin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
31 no PDB 1YMC . "Three-Dimensional Structure Of Cyanomet-Sulfmyoglobin C" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
32 no PDB 2FRF . "Horse Heart Myoglobin, Nitrite Adduct, Crystal Soak" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
33 no PDB 2FRI . "Horse Heart Myoglobin, Nitrite Adduct, Co-crystallized" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
34 no PDB 2FRJ . "Nitrosyl Horse Heart Myoglobin, NitriteDITHIONITE METHOD" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
35 no PDB 2FRK . "Nitrosyl Horse Heart Myoglobin, Nitric Oxide Gas Method" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
36 no PDB 2IN4 . "Crystal Structure Of Myoglobin With Charge Neutralized Heme, Zndmb-Dme" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
37 no PDB 2NSR . "Nitromethane Modified Horse Heart Myoglobin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
38 no PDB 2NSS . "Nitrobenzene Modified Horse Heart Myoglobin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
39 no PDB 2O58 . "Horse Heart Met Manganese Myoglobin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
40 no PDB 2O5B . "Manganese Horse Heart Myoglobin, Reduced" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
41 no PDB 2O5L . "Manganese Horse Heart Myoglobin, Methanol Modified" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
42 no PDB 2O5M . "Manganese Horse Heart Myoglobin, Azide Modified" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
43 no PDB 2O5O . "Manganese Horse Heart Myoglobin, Nitrite Modified" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
44 no PDB 2O5Q . "Manganese Horse Heart Myoglobin, Nitric Oxide Modified" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
45 no PDB 2O5S . "Cobalt Horse Heart Myoglobin, Nitrite Modified" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
46 no PDB 2O5T . "Cobalt Horse Heart Myoglobin, Oxidized" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
47 no PDB 2V1E . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 6.8" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
48 no PDB 2V1F . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 8.7" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
49 no PDB 2V1G . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii - Intermediate H At Ph 5.2" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
50 no PDB 2V1H . "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 5.2" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
51 no PDB 2V1I . "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 6.8" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
52 no PDB 2V1J . "Crystal Structure Of Radiation-Induced Metmyoglobin - Aqua Ferrous Myoglobin At Ph 8.7" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
53 no PDB 2V1K . "Crystal Structure Of Ferrous Deoxymyoglobin At Ph 6.8" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
54 no PDB 2VLX . "Crystal Structure Of Peroxymyoglobin Generated By Cryoradiolytic Reduction Of Myoglobin Compound Iii" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
55 no PDB 2VLY . "Crystal Structure Of Myoglobin Compound Iii (Radiation- Induced)" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
56 no PDB 2VLZ . "Crystal Structure Of Peroxymyoglobin Generated By Cryoradiolytic Reduction Of Myoglobin Compound Iii" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
57 no PDB 2VM0 . "Crystal Structure Of Radiation-Induced Myoglobin Compound Ii Generated After Annealing Of Peroxymyoglobin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
58 no PDB 3BA2 . "Cyanide Bound Chlorin Substituted Myoglobin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
59 no PDB 3HC9 . "Ferric Horse Heart Myoglobin; H64v Mutant" . . . . . 100.00 153 99.35 99.35 2.29e-102 . . . . 17116 1
60 no PDB 3HEN . "Ferric Horse Heart Myoglobin; H64vV67R MUTANT" . . . . . 100.00 153 98.69 98.69 2.62e-101 . . . . 17116 1
61 no PDB 3HEO . "Ferric Horse Heart Myoglobin; H64vV67R MUTANT, NITRITE Modified" . . . . . 100.00 153 98.69 98.69 2.62e-101 . . . . 17116 1
62 no PDB 3HEP . "Ferric Horse Heart Myoglobin; H64v Mutant, Nitrite Modified" . . . . . 100.00 153 99.35 99.35 2.29e-102 . . . . 17116 1
63 no PDB 3LR7 . "Ferric Horse Heart Myoglobin, Nitrite Adduct" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
64 no PDB 3LR9 . "X-Ray Photogenerated Ferrous Horse Heart Myoglobin, Nitrite Adduct" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
65 no PDB 3RJ6 . "Crystal Structure Of Horse Heart Ferric Myoglobin; K45eK63EK96E Mutant" . . . . . 100.00 153 98.04 100.00 6.47e-102 . . . . 17116 1
66 no PDB 3RJN . "Horse Heart Myoglobin: D44kD60K MUTANT WITH ZINC (II) - Deuteroporphyrin Dimethyl Ester" . . . . . 100.00 153 98.69 98.69 1.25e-101 . . . . 17116 1
67 no PDB 3V2V . "Nitrite Bound Chlorin Substituted Myoglobin- Method 1" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
68 no PDB 3V2Z . "Nitrite Bound Chlorin Substituted Myoglobin- Method 2" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
69 no PDB 3VAU . "Myoglobin Nitrite Structure: Nitriheme Modified" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
70 no PDB 3VM9 . "Dimeric Horse Myoglobin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
71 no PDB 3WFT . "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Cobalt(ii) Tetradehydrocorrin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
72 no PDB 3WFU . "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Cobalt(i) Tetradehydrocorrin" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
73 no PDB 3WI8 . "Crystal Structure Of Horse Heart Myoglobin Reconstituted With Manganese Porphycene" . . . . . 100.00 153 100.00 100.00 1.21e-103 . . . . 17116 1
74 no PDB 3WYO . "Heterodimeric Myoglobin Formed By Domain Swapping" . . . . . 100.00 153 98.69 99.35 2.59e-102 . . . . 17116 1
75 no PDB 4DC7 . "Crystal Structure Of Myoglobin Exposed To Excessive Sonicc Imaging Laser Dose." . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
76 no PDB 4DC8 . "Crystal Structure Of Myoglobin Unexposed To Excessive Sonicc Imaging Laser Dose." . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
77 no PDB 5CMV . "Ultrafast Dynamics In Myoglobin: Dark-state, Co-ligated Structure" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
78 no PDB 5CN4 . "Ultrafast Dynamics In Myoglobin: -0.1 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
79 no PDB 5CN5 . "Ultrafast Dynamics In Myoglobin: 0 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
80 no PDB 5CN6 . "Ultrafast Dynamics In Myoglobin: 0.1 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
81 no PDB 5CN7 . "Ultrafast Dynamics In Myoglobin: 0.2 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
82 no PDB 5CN8 . "Ultrafast Dynamics In Myoglobin: 0.3 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
83 no PDB 5CN9 . "Ultrafast Dynamics In Myoglobin: 0.4 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
84 no PDB 5CNB . "Ultrafast Dynamics In Myoglobin: 0.5 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
85 no PDB 5CNC . "Ultrafast Dynamics In Myoglobin: 0.6 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
86 no PDB 5CND . "Ultrafast Dynamics In Myoglobin: 3 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
87 no PDB 5CNE . "Ultrafast Dynamics In Myoglobin: 10 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
88 no PDB 5CNF . "Ultrafast Dynamics In Myoglobin: 50 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
89 no PDB 5CNG . "Ultrafast Dynamics In Myoglobin: 150 Ps Time Delay" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
90 no PDB 5D5R . "Horse-heart Myoglobin - Deoxy State" . . . . . 99.35 152 100.00 100.00 5.78e-103 . . . . 17116 1
91 no REF NP_001157488 . "myoglobin [Equus caballus]" . . . . . 100.00 154 100.00 100.00 8.38e-104 . . . . 17116 1
92 no REF XP_008542050 . "PREDICTED: myoglobin [Equus przewalskii]" . . . . . 100.00 154 100.00 100.00 8.38e-104 . . . . 17116 1
93 no SP P68082 . "RecName: Full=Myoglobin" . . . . . 100.00 154 100.00 100.00 8.38e-104 . . . . 17116 1
94 no SP P68083 . "RecName: Full=Myoglobin" . . . . . 100.00 154 100.00 100.00 8.38e-104 . . . . 17116 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 . GLY . 17116 1
2 . LEU . 17116 1
3 . SER . 17116 1
4 . ASP . 17116 1
5 . GLY . 17116 1
6 . GLU . 17116 1
7 . TRP . 17116 1
8 . GLN . 17116 1
9 . GLN . 17116 1
10 . VAL . 17116 1
11 . LEU . 17116 1
12 . ASN . 17116 1
13 . VAL . 17116 1
14 . TRP . 17116 1
15 . GLY . 17116 1
16 . LYS . 17116 1
17 . VAL . 17116 1
18 . GLU . 17116 1
19 . ALA . 17116 1
20 . ASP . 17116 1
21 . ILE . 17116 1
22 . ALA . 17116 1
23 . GLY . 17116 1
24 . HIS . 17116 1
25 . GLY . 17116 1
26 . GLN . 17116 1
27 . GLU . 17116 1
28 . VAL . 17116 1
29 . LEU . 17116 1
30 . ILE . 17116 1
31 . ARG . 17116 1
32 . LEU . 17116 1
33 . PHE . 17116 1
34 . THR . 17116 1
35 . GLY . 17116 1
36 . HIS . 17116 1
37 . PRO . 17116 1
38 . GLU . 17116 1
39 . THR . 17116 1
40 . LEU . 17116 1
41 . GLU . 17116 1
42 . LYS . 17116 1
43 . PHE . 17116 1
44 . ASP . 17116 1
45 . LYS . 17116 1
46 . PHE . 17116 1
47 . LYS . 17116 1
48 . HIS . 17116 1
49 . LEU . 17116 1
50 . LYS . 17116 1
51 . THR . 17116 1
52 . GLU . 17116 1
53 . ALA . 17116 1
54 . GLU . 17116 1
55 . MET . 17116 1
56 . LYS . 17116 1
57 . ALA . 17116 1
58 . SER . 17116 1
59 . GLU . 17116 1
60 . ASP . 17116 1
61 . LEU . 17116 1
62 . LYS . 17116 1
63 . LYS . 17116 1
64 . HIS . 17116 1
65 . GLY . 17116 1
66 . THR . 17116 1
67 . VAL . 17116 1
68 . VAL . 17116 1
69 . LEU . 17116 1
70 . THR . 17116 1
71 . ALA . 17116 1
72 . LEU . 17116 1
73 . GLY . 17116 1
74 . GLY . 17116 1
75 . ILE . 17116 1
76 . LEU . 17116 1
77 . LYS . 17116 1
78 . LYS . 17116 1
79 . LYS . 17116 1
80 . GLY . 17116 1
81 . HIS . 17116 1
82 . HIS . 17116 1
83 . GLU . 17116 1
84 . ALA . 17116 1
85 . GLU . 17116 1
86 . LEU . 17116 1
87 . LYS . 17116 1
88 . PRO . 17116 1
89 . LEU . 17116 1
90 . ALA . 17116 1
91 . GLN . 17116 1
92 . SER . 17116 1
93 . HIS . 17116 1
94 . ALA . 17116 1
95 . THR . 17116 1
96 . LYS . 17116 1
97 . HIS . 17116 1
98 . LYS . 17116 1
99 . ILE . 17116 1
100 . PRO . 17116 1
101 . ILE . 17116 1
102 . LYS . 17116 1
103 . TYR . 17116 1
104 . LEU . 17116 1
105 . GLU . 17116 1
106 . PHE . 17116 1
107 . ILE . 17116 1
108 . SER . 17116 1
109 . ASP . 17116 1
110 . ALA . 17116 1
111 . ILE . 17116 1
112 . ILE . 17116 1
113 . HIS . 17116 1
114 . VAL . 17116 1
115 . LEU . 17116 1
116 . HIS . 17116 1
117 . SER . 17116 1
118 . LYS . 17116 1
119 . HIS . 17116 1
120 . PRO . 17116 1
121 . GLY . 17116 1
122 . ASP . 17116 1
123 . PHE . 17116 1
124 . GLY . 17116 1
125 . ALA . 17116 1
126 . ASP . 17116 1
127 . ALA . 17116 1
128 . GLN . 17116 1
129 . GLY . 17116 1
130 . ALA . 17116 1
131 . MET . 17116 1
132 . THR . 17116 1
133 . LYS . 17116 1
134 . ALA . 17116 1
135 . LEU . 17116 1
136 . GLU . 17116 1
137 . LEU . 17116 1
138 . PHE . 17116 1
139 . ARG . 17116 1
140 . ASN . 17116 1
141 . ASP . 17116 1
142 . ILE . 17116 1
143 . ALA . 17116 1
144 . ALA . 17116 1
145 . LYS . 17116 1
146 . TYR . 17116 1
147 . LYS . 17116 1
148 . GLU . 17116 1
149 . LEU . 17116 1
150 . GLY . 17116 1
151 . PHE . 17116 1
152 . GLN . 17116 1
153 . GLY . 17116 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
. GLY 1 1 17116 1
. LEU 2 2 17116 1
. SER 3 3 17116 1
. ASP 4 4 17116 1
. GLY 5 5 17116 1
. GLU 6 6 17116 1
. TRP 7 7 17116 1
. GLN 8 8 17116 1
. GLN 9 9 17116 1
. VAL 10 10 17116 1
. LEU 11 11 17116 1
. ASN 12 12 17116 1
. VAL 13 13 17116 1
. TRP 14 14 17116 1
. GLY 15 15 17116 1
. LYS 16 16 17116 1
. VAL 17 17 17116 1
. GLU 18 18 17116 1
. ALA 19 19 17116 1
. ASP 20 20 17116 1
. ILE 21 21 17116 1
. ALA 22 22 17116 1
. GLY 23 23 17116 1
. HIS 24 24 17116 1
. GLY 25 25 17116 1
. GLN 26 26 17116 1
. GLU 27 27 17116 1
. VAL 28 28 17116 1
. LEU 29 29 17116 1
. ILE 30 30 17116 1
. ARG 31 31 17116 1
. LEU 32 32 17116 1
. PHE 33 33 17116 1
. THR 34 34 17116 1
. GLY 35 35 17116 1
. HIS 36 36 17116 1
. PRO 37 37 17116 1
. GLU 38 38 17116 1
. THR 39 39 17116 1
. LEU 40 40 17116 1
. GLU 41 41 17116 1
. LYS 42 42 17116 1
. PHE 43 43 17116 1
. ASP 44 44 17116 1
. LYS 45 45 17116 1
. PHE 46 46 17116 1
. LYS 47 47 17116 1
. HIS 48 48 17116 1
. LEU 49 49 17116 1
. LYS 50 50 17116 1
. THR 51 51 17116 1
. GLU 52 52 17116 1
. ALA 53 53 17116 1
. GLU 54 54 17116 1
. MET 55 55 17116 1
. LYS 56 56 17116 1
. ALA 57 57 17116 1
. SER 58 58 17116 1
. GLU 59 59 17116 1
. ASP 60 60 17116 1
. LEU 61 61 17116 1
. LYS 62 62 17116 1
. LYS 63 63 17116 1
. HIS 64 64 17116 1
. GLY 65 65 17116 1
. THR 66 66 17116 1
. VAL 67 67 17116 1
. VAL 68 68 17116 1
. LEU 69 69 17116 1
. THR 70 70 17116 1
. ALA 71 71 17116 1
. LEU 72 72 17116 1
. GLY 73 73 17116 1
. GLY 74 74 17116 1
. ILE 75 75 17116 1
. LEU 76 76 17116 1
. LYS 77 77 17116 1
. LYS 78 78 17116 1
. LYS 79 79 17116 1
. GLY 80 80 17116 1
. HIS 81 81 17116 1
. HIS 82 82 17116 1
. GLU 83 83 17116 1
. ALA 84 84 17116 1
. GLU 85 85 17116 1
. LEU 86 86 17116 1
. LYS 87 87 17116 1
. PRO 88 88 17116 1
. LEU 89 89 17116 1
. ALA 90 90 17116 1
. GLN 91 91 17116 1
. SER 92 92 17116 1
. HIS 93 93 17116 1
. ALA 94 94 17116 1
. THR 95 95 17116 1
. LYS 96 96 17116 1
. HIS 97 97 17116 1
. LYS 98 98 17116 1
. ILE 99 99 17116 1
. PRO 100 100 17116 1
. ILE 101 101 17116 1
. LYS 102 102 17116 1
. TYR 103 103 17116 1
. LEU 104 104 17116 1
. GLU 105 105 17116 1
. PHE 106 106 17116 1
. ILE 107 107 17116 1
. SER 108 108 17116 1
. ASP 109 109 17116 1
. ALA 110 110 17116 1
. ILE 111 111 17116 1
. ILE 112 112 17116 1
. HIS 113 113 17116 1
. VAL 114 114 17116 1
. LEU 115 115 17116 1
. HIS 116 116 17116 1
. SER 117 117 17116 1
. LYS 118 118 17116 1
. HIS 119 119 17116 1
. PRO 120 120 17116 1
. GLY 121 121 17116 1
. ASP 122 122 17116 1
. PHE 123 123 17116 1
. GLY 124 124 17116 1
. ALA 125 125 17116 1
. ASP 126 126 17116 1
. ALA 127 127 17116 1
. GLN 128 128 17116 1
. GLY 129 129 17116 1
. ALA 130 130 17116 1
. MET 131 131 17116 1
. THR 132 132 17116 1
. LYS 133 133 17116 1
. ALA 134 134 17116 1
. LEU 135 135 17116 1
. GLU 136 136 17116 1
. LEU 137 137 17116 1
. PHE 138 138 17116 1
. ARG 139 139 17116 1
. ASN 140 140 17116 1
. ASP 141 141 17116 1
. ILE 142 142 17116 1
. ALA 143 143 17116 1
. ALA 144 144 17116 1
. LYS 145 145 17116 1
. TYR 146 146 17116 1
. LYS 147 147 17116 1
. GLU 148 148 17116 1
. LEU 149 149 17116 1
. GLY 150 150 17116 1
. PHE 151 151 17116 1
. GLN 152 152 17116 1
. GLY 153 153 17116 1
stop_
save_
save_OPY
_Entity.Sf_category entity
_Entity.Sf_framecode OPY
_Entity.Entry_ID 17116
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name OPY
_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 no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer .
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID OPY
_Entity.Nonpolymer_comp_label $chem_comp_OPY
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components .
_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 .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_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 . OPY . 17116 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 17116
_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 $myoglobin . 9796 organism . 'Equus caballus' Horse . . Eukaryota Metazoa Equus caballus . . . . . . . . . . . . . . . . . . . . . 17116 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 17116
_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 $myoglobin . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Sigma Chemical Co. (lyophilized, salt-free power)' . . 17116 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_OPY
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_OPY
_Chem_comp.Entry_ID 17116
_Chem_comp.ID OPY
_Chem_comp.Provenance .
_Chem_comp.Name (3S)-4-oxo-4-piperidin-1-ylbutane-1,3-diamine
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code OPY
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2010-05-17
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code OPY
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_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 GSK237826A
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C9 H19 N3 O'
_Chem_comp.Formula_weight 185.267
_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 3N0T
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Fri Dec 9 12:22:58 2011
;
_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
C1CCN(CC1)C(=O)C(CCN)N SMILES 'OpenEye OEToolkits' 1.7.0 17116 OPY
C1CCN(CC1)C(=O)[C@H](CCN)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17116 OPY
InChI=1S/C9H19N3O/c10-5-4-8(11)9(13)12-6-2-1-3-7-12/h8H,1-7,10-11H2/t8-/m0/s1 InChI InChI 1.03 17116 OPY
NCC[C@H](N)C(=O)N1CCCCC1 SMILES_CANONICAL CACTVS 3.370 17116 OPY
NCC[CH](N)C(=O)N1CCCCC1 SMILES CACTVS 3.370 17116 OPY
O=C(N1CCCCC1)C(N)CCN SMILES ACDLabs 12.01 17116 OPY
RKBKYSFKXFKBBM-QMMMGPOBSA-N InChIKey InChI 1.03 17116 OPY
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
(2S)-2,4-bis(azanyl)-1-piperidin-1-yl-butan-1-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17116 OPY
(2S)-2,4-diamino-1-(piperidin-1-yl)butan-1-one 'SYSTEMATIC NAME' ACDLabs 12.01 17116 OPY
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 . . N 0 . . . . no no . . . . -18.219 . 32.723 . -17.687 . -0.031 1.028 0.079 1 . 17116 OPY
N . N . . N . . N 0 . . . . no no . . . . -16.366 . 33.142 . -19.209 . 1.964 1.649 -1.162 2 . 17116 OPY
O . O . . O . . N 0 . . . . no no . . . . -18.815 . 33.492 . -18.438 . -0.121 2.196 0.395 3 . 17116 OPY
CA . CA . . C . . S 0 . . . . no no . . . . -16.727 . 32.482 . -17.942 . 1.226 0.520 -0.580 4 . 17116 OPY
CB . CB . . C . . N 0 . . . . no no . . . . -15.876 . 33.062 . -16.804 . 2.101 -0.179 0.463 5 . 17116 OPY
NAA . NAA . . N . . N 0 . . . . no no . . . . -15.309 . 35.069 . -15.496 . 4.156 -1.473 0.774 6 . 17116 OPY
CAD . CAD . . C . . N 0 . . . . no no . . . . -16.262 . 34.517 . -16.465 . 3.316 -0.802 -0.227 7 . 17116 OPY
CAE . CAE . . C . . N 0 . . . . no no . . . . -20.438 . 30.338 . -14.987 . -3.454 -1.229 -0.166 8 . 17116 OPY
CAF . CAF . . C . . N 0 . . . . no no . . . . -21.161 . 31.182 . -16.015 . -3.481 0.279 0.095 9 . 17116 OPY
CAG . CAG . . C . . N 0 . . . . no no . . . . -19.076 . 29.906 . -15.545 . -2.172 -1.596 -0.916 10 . 17116 OPY
CAI . CAI . . C . . N 0 . . . . no no . . . . -20.335 . 32.383 . -16.497 . -2.282 0.663 0.969 11 . 17116 OPY
CAJ . CAJ . . C . . N 0 . . . . no no . . . . -18.197 . 31.133 . -15.796 . -0.959 -1.233 -0.054 12 . 17116 OPY
NAM . NAM . . N . . N 0 . . . . no no . . . . -18.889 . 32.088 . -16.703 . -1.053 0.184 0.322 13 . 17116 OPY
HN . HN . . H . . N 0 . . . . no no . . . . -15.394 . 32.997 . -19.396 . 2.219 2.319 -0.452 14 . 17116 OPY
HNA . HNA . . H . . N 0 . . . . no no . . . . -16.910 . 32.754 . -19.953 . 2.778 1.328 -1.665 15 . 17116 OPY
HA . HA . . H . . N 0 . . . . no no . . . . -16.536 . 31.400 . -17.995 . 0.963 -0.187 -1.367 16 . 17116 OPY
HB . HB . . H . . N 0 . . . . no no . . . . -16.024 . 32.443 . -15.907 . 2.437 0.549 1.202 17 . 17116 OPY
HBA . HBA . . H . . N 0 . . . . no no . . . . -14.820 . 33.044 . -17.113 . 1.524 -0.959 0.958 18 . 17116 OPY
HNAA . HNAA . . H . . N 0 . . . . no no . . . . -15.562 . 36.012 . -15.279 . 3.626 -2.158 1.291 19 . 17116 OPY
HNAB . HNAB . . H . . N 0 . . . . no no . . . . -15.326 . 34.519 . -14.661 . 4.966 -1.893 0.343 20 . 17116 OPY
HAD . HAD . . H . . N 0 . . . . no no . . . . -16.242 . 35.123 . -17.383 . 2.980 -1.530 -0.966 21 . 17116 OPY
HADA . HADA . . H . . N 0 . . . . no no . . . . -17.274 . 34.535 . -16.033 . 3.894 -0.022 -0.722 22 . 17116 OPY
HAE . HAE . . H . . N 0 . . . . no no . . . . -20.288 . 30.926 . -14.070 . -3.484 -1.762 0.784 23 . 17116 OPY
HAEA . HAEA . . H . . N 0 . . . . no no . . . . -21.039 . 29.446 . -14.757 . -4.320 -1.509 -0.767 24 . 17116 OPY
HAF . HAF . . H . . N 0 . . . . no no . . . . -21.387 . 30.548 . -16.885 . -3.426 0.813 -0.853 25 . 17116 OPY
HAFA . HAFA . . H . . N 0 . . . . no no . . . . -22.088 . 31.561 . -15.560 . -4.405 0.543 0.609 26 . 17116 OPY
HAG . HAG . . H . . N 0 . . . . no no . . . . -18.579 . 29.246 . -14.819 . -2.165 -2.666 -1.122 27 . 17116 OPY
HAGA . HAGA . . H . . N 0 . . . . no no . . . . -19.226 . 29.367 . -16.492 . -2.130 -1.044 -1.855 28 . 17116 OPY
HAI . HAI . . H . . N 0 . . . . no no . . . . -20.752 . 32.717 . -17.458 . -2.240 1.747 1.075 29 . 17116 OPY
HAIA . HAIA . . H . . N 0 . . . . no no . . . . -20.414 . 33.175 . -15.737 . -2.384 0.203 1.951 30 . 17116 OPY
HAJ . HAJ . . H . . N 0 . . . . no no . . . . -17.989 . 31.631 . -14.837 . -0.951 -1.850 0.844 31 . 17116 OPY
HAJA . HAJA . . H . . N 0 . . . . no no . . . . -17.253 . 30.812 . -16.261 . -0.044 -1.402 -0.621 32 . 17116 OPY
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 . DOUB O C no N 1 . 17116 OPY
2 . SING CA C no N 2 . 17116 OPY
3 . SING C NAM no N 3 . 17116 OPY
4 . SING N CA no N 4 . 17116 OPY
5 . SING N HN no N 5 . 17116 OPY
6 . SING N HNA no N 6 . 17116 OPY
7 . SING CA CB no N 7 . 17116 OPY
8 . SING CA HA no N 8 . 17116 OPY
9 . SING CB CAD no N 9 . 17116 OPY
10 . SING CB HB no N 10 . 17116 OPY
11 . SING CB HBA no N 11 . 17116 OPY
12 . SING CAD NAA no N 12 . 17116 OPY
13 . SING NAA HNAA no N 13 . 17116 OPY
14 . SING NAA HNAB no N 14 . 17116 OPY
15 . SING CAD HAD no N 15 . 17116 OPY
16 . SING CAD HADA no N 16 . 17116 OPY
17 . SING CAF CAE no N 17 . 17116 OPY
18 . SING CAG CAE no N 18 . 17116 OPY
19 . SING CAE HAE no N 19 . 17116 OPY
20 . SING CAE HAEA no N 20 . 17116 OPY
21 . SING CAI CAF no N 21 . 17116 OPY
22 . SING CAF HAF no N 22 . 17116 OPY
23 . SING CAF HAFA no N 23 . 17116 OPY
24 . SING CAJ CAG no N 24 . 17116 OPY
25 . SING CAG HAG no N 25 . 17116 OPY
26 . SING CAG HAGA no N 26 . 17116 OPY
27 . SING NAM CAI no N 27 . 17116 OPY
28 . SING CAI HAI no N 28 . 17116 OPY
29 . SING CAI HAIA no N 29 . 17116 OPY
30 . SING NAM CAJ no N 30 . 17116 OPY
31 . SING CAJ HAJ no N 31 . 17116 OPY
32 . SING CAJ HAJA no N 32 . 17116 OPY
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 17116
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '100% 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 myoglobin 'natural abundance' . . 1 $myoglobin . . 7 . . mM . . . . 17116 1
2 pyridine 'natural abundance' . . 2 $OPY . . 0.208 . . M . . . . 17116 1
3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17116 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 17116
_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 7.5 . pH 17116 1
pressure ambient . atm 17116 1
temperature 308 . K 17116 1
stop_
save_
############################
# Computer software used #
############################
save_software
_Software.Sf_category software
_Software.Sf_framecode software
_Software.Entry_ID 17116
_Software.ID 1
_Software.Name software
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
na . . 17116 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
na 17116 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 17116
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AM
_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 17116
_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 AM . 500 . . . 17116 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 17116
_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 '2D EXSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17116 1
stop_
save_
save_Chemical_rate_list
_Chemical_rate_list.Sf_category chemical_rates
_Chemical_rate_list.Sf_framecode Chemical_rate_list
_Chemical_rate_list.Entry_ID 17116
_Chemical_rate_list.ID 1
_Chemical_rate_list.Sample_condition_list_ID 1
_Chemical_rate_list.Sample_condition_list_label $sample_conditions_1
_Chemical_rate_list.Details .
_Chemical_rate_list.Text_data_format .
_Chemical_rate_list.Text_data .
loop_
_Chemical_rate_experiment.Experiment_ID
_Chemical_rate_experiment.Experiment_name
_Chemical_rate_experiment.Sample_ID
_Chemical_rate_experiment.Sample_label
_Chemical_rate_experiment.Sample_state
_Chemical_rate_experiment.Entry_ID
_Chemical_rate_experiment.Chemical_rate_list_ID
1 '2D EXSY' 1 $sample_1 isotropic 17116 1
stop_
loop_
_Chemical_rate.ID
_Chemical_rate.Assembly_ID
_Chemical_rate.Assembly_atom_ID
_Chemical_rate.Entity_assembly_ID
_Chemical_rate.Entity_ID
_Chemical_rate.Comp_index_ID
_Chemical_rate.Seq_ID
_Chemical_rate.Comp_ID
_Chemical_rate.Atom_ID
_Chemical_rate.Atom_type
_Chemical_rate.Atom_isotope_number
_Chemical_rate.Val_type
_Chemical_rate.Val
_Chemical_rate.Val_min
_Chemical_rate.Val_max
_Chemical_rate.Val_err
_Chemical_rate.Val_units
_Chemical_rate.Resonance_ID
_Chemical_rate.Auth_entity_assembly_ID
_Chemical_rate.Auth_seq_ID
_Chemical_rate.Auth_comp_ID
_Chemical_rate.Auth_atom_ID
_Chemical_rate.Entry_ID
_Chemical_rate.Chemical_rate_list_ID
1 1 . 1 1 . . . . . . k-1 154 . . . s-1 . . . . . 17116 1
2 1 . 1 1 . . . . . . kAB 182 . . . s-1 . . . . . 17116 1
3 1 . 1 1 . . . . . . kBA 154 . . . s-1 . . . . . 17116 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 17116
_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 '2D EXSY' 1 $sample_1 isotropic 17116 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 5.68 . M-1 17116 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 myoglobin 1 $myoglobin 17116 1
1 1 2 OPY 2 $OPY 17116 1
stop_
save_