Structure of PDB 7ady Chain E Binding Site BS01

Receptor Information
>7ady Chain E (length=466) Species: 354 (Azotobacter vinelandii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPAEVKLSPRDREGIINPMYDCQPAGAQYAGIGIKDCIPLVHGGQGCTMF
VRLLFAQHFKENFDVASTSLHEESAVFGGAKRVEEGVLVLARRYPNLRVI
PIITTCSTEVIGDDIEGSIRVCNRALEAEFPDRKIYLAPVHTPSFKGSHV
TGYAECVKSVFKTITDAHGKGQPSGKLNVFPGWVNPGDVVLLKRYFKEMD
VEANIYMDTEDFDSPMLPNKSIETHGRTTVEDIADSANALATLSLARYEG
NTTGELLQKTFAVPNALVNTPYGIKNTDDMLRKIAEVTGKEIPESLVRER
GIALDALADLAHMFFANKKVAIFGHPDLVLGLAQFCMEVELEPVLLLIGD
DQGNKYKKDPRIEELKNTAHFDIEIVHNADLWELEKRINAGLQLDLIMGH
SKGRYVAIEANIPMVRVGFPTFDRAGLYRKPSIGYQGAMELGEMIANAMF
AHMEYTRNKEWILNTW
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
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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)		C31 G53 G55 C56 F59 T114 C115 S153
Binding residue
(residue number reindexed from 1)		C22 G44 G46 C47 F50 T105 C106 S144
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C115 V119
Catalytic site (residue number reindexed from 1) C106 V110
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:0051536 iron-sulfur cluster binding
Biological Process
GO:0009399 nitrogen fixation
Cellular Component
GO:0016613 vanadium-iron nitrogenase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ady, PDBe:7ady, PDBj:7ady
PDBsum7ady
PubMed32915491
UniProtP16856|VNFK_AZOVI Nitrogenase vanadium-iron protein beta chain (Gene Name=vnfK)

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