Structure of PDB 6q93 Chain D Binding Site BS02

Receptor Information
>6q93 Chain D (length=272) Species: 322710 (Azotobacter vinelandii DJ) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALRQCAIYGKGGIGKSTTTQNLVAALAEAGKKVMIVGCDPKADSTRLILH
SKAQGTVMEMAASAGSVEDLELEDVLQIGFGGVKCVESGGPEPGVGCAGR
GVITAINFLEEEGAYSDDLDFVFYDVLGDVVCGGFAMPIRENKAQEIYIV
CSGEMMAMYAANNIAKGIVKYAHSGSVRLGGLICNSRKTDREDELIMALA
AKIGTQMIHFVPRDNVVQHAEIRRMTVIEYDPKAGQADEYRALARKIVDN
KLLVIPNPASMEELEELLMEFG
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6q93 Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6q93 Crystal structure of VnfH, the iron protein component of vanadium nitrogenase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G13 G15 K16 S17 T18 N186 R214 D215 V218 Q219 E222
Binding residue
(residue number reindexed from 1)		G12 G14 K15 S16 T17 N185 R213 D214 V217 Q218 E221
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K11 K16 K42 D130
Catalytic site (residue number reindexed from 1) K10 K15 K41 D129
Enzyme Commision number 1.18.6.1: nitrogenase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016163 nitrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0009399 nitrogen fixation

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Molecular Function
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Biological Process
External links
PDB RCSB:6q93, PDBe:6q93, PDBj:6q93
PDBsum6q93
PubMed30141094
UniProtC1DI30

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