Structure of PDB 7aiz Chain E Binding Site BS01

Receptor Information
>7aiz Chain E (length=465) Species: 354 (Azotobacter vinelandii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAEVKLSPRDREGIINPMYDCQPAGAQYAGIGIKDCIPLVHGGQGCTMFV
RLLFAQHFKENFDVASTSLHEESAVFGGAKRVEEGVLVLARRYPNLRVIP
IITTCSTEVIGDDIEGSIRVCNRALEAEFPDRKIYLAPVHTPSFKGSHVT
GYAECVKSVFKTITDAHGKGQPSGKLNVFPGWVNPGDVVLLKRYFKEMDV
EANIYMDTEDFDSPMLPNKSIETHGRTTVEDIADSANALATLSLARYEGN
TTGELLQKTFAVPNALVNTPYGIKNTDDMLRKIAEVTGKEIPESLVRERG
IALDALADLAHMFFANKKVAIFGHPDLVLGLAQFCMEVELEPVLLLIGDD
QGNKYKKDPRIEELKNTAHFDIEIVHNADLWELEKRINAGLQLDLIMGHS
KGRYVAIEANIPMVRVGFPTFDRAGLYRKPSIGYQGAMELGEMIANAMFA
HMEYTRNKEWILNTW
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 chain7aiz 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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PDB7aiz Two ligand-binding sites in CO-reducing V nitrogenase reveal a general mechanistic principle.
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)		C21 G43 G45 C46 F49 T104 C105 S143
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C115 V119
Catalytic site (residue number reindexed from 1) C105 V109
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:7aiz, PDBe:7aiz, PDBj:7aiz
PDBsum7aiz
PubMed34049880
UniProtP16856|VNFK_AZOVI Nitrogenase vanadium-iron protein beta chain (Gene Name=vnfK)

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