Structure of PDB 7ady Chain D Binding Site BS03

Receptor Information
>7ady Chain D (length=473) Species: 354 (Azotobacter vinelandii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMVLLECDKDIPERQKHIYLKAPNEDTREFLPIANAATIPGTLSERGCAF
CGAKLVIGGVLKDTIQMIHGPLGCAYDTWHTKRYPTDNGHFNMKYVWSTD
MKESHVVFGGEKRLEKSMHEAFDEMPDIKRMIVYTTCPTALIGDDIKAVA
KKVMKDRPDVDVFTVECPGFSGVSQSKGHHVLNIGWINEKVETMEKEITS
EYTMNFIGDFNIQGDTQLLQTYWDRLGIQVVAHFTGNGTYDDLRCMHQAQ
LNVVNCARSSGYIANELKKRYGIPRLDIDSWGFNYMAEGIRKICAFFGIE
EKGEELIAEEYAKWKPKLDWYKERLQGKKMAIWTGGPRLWHWTKSVEDDL
GVQVVAMSSKFGHEEDFEKVIARGKEGTYYIDDGNELEFFEIIDLVKPDV
IFTGPRVGELVKKLHIPYVNGHGYHNGPYMGFEGFVNLARDMYNAVHNPL
RHLAAVDIRDKSQTTPVIVRGAA
Ligand information
Ligand IDCLF
InChIInChI=1S/8Fe.7S
InChIKeyJKVMXLBGZBULKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1S567([Fe]2[S]3[Fe]45)[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71
CACTVS 3.385S1[Fe]S[Fe]2S[Fe][S]234([Fe]1)[Fe]S[Fe]S[Fe]3S[Fe]4
FormulaFe8 S7
NameFE(8)-S(7) CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain7ady Chain E Residue 501 [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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PDB7ady CO Binding to the FeV Cofactor of CO-Reducing Vanadium Nitrogenase at Atomic Resolution.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		C49 F51 P72 G74 C75 T137 C138 G170
Binding residue
(residue number reindexed from 1)		C48 F50 P71 G73 C74 T136 C137 G169
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C49 C52 K83 H180
Catalytic site (residue number reindexed from 1) C48 C51 K82 H179
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:0051212 vanadium ion binding
GO:0051536 iron-sulfur cluster binding
Biological Process
GO:0009399 nitrogen fixation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7ady, PDBe:7ady, PDBj:7ady
PDBsum7ady
PubMed32915491
UniProtP16855|VNFD_AZOVI Nitrogenase vanadium-iron protein alpha chain (Gene Name=vnfD)

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