Structure of PDB 3u7q Chain C Binding Site BS02

Receptor Information
>3u7q Chain C (length=477) Species: 354 (Azotobacter vinelandii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSREEVESLIQEVLEVYPEKARKDRNKHLAVNDPAVTQSKKCIISNKKSQ
PGLMTIRGCAYAGSKGVVWGPIKDMIHISHGPVGCGQYSRAGRRNYYIGT
TGVNAFVTMNFTSDFQEKDIVFGGDKKLAKLIDEVETLFPLNKGISVQSE
CPIGLIGDDIESVSKVKGAELSKTIVPVRCEGFRGVSQSLGHHIANDAVR
DWVLGKRDEDTTFASTPYDVAIIGDYNIGGDAWSSRILLEEMGLRCVAQW
SGDGSISEIELTPKVKLNLVHCYRSMNYISRHMEEKYGIPWMEYNFFGPT
KTIESLRAIAAKFDESIQKKCEEVIAKYKPEWEAVVAKYRPRLEGKRVML
YIGGLRPRHVIGAYEDLGMEVVGTGYEFAHNDDYDRTMKEMGDSTLLYDD
VTGYEFEEFVKRIKPDLIGSGIKEKFIFQKMGIPFREMHSWDYSGPYHGF
DGFAIFARDMDMTLNNPCWKKLQAPWE
Ligand information
Ligand ID1CL
InChIInChI=1S/8Fe.7S
InChIKeyJKVMXLBGZBULKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3S45[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58
CACTVS 3.370[Fe]|1|2S|3[Fe]S|1[Fe]S|2[Fe]|3[S]45[Fe]|6S|7[Fe]|8S|6[Fe]4S|8[Fe]5|7
FormulaFe8 S7
NameFE(8)-S(7) CLUSTER, OXIDIZED
ChEMBL
DrugBank
ZINC
PDB chain3u7q Chain D Residue 7498 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u7q Evidence for interstitial carbon in nitrogenase FeMo cofactor.
Resolution1.0 Å
Binding residue
(original residue number in PDB)		C62 Y64 P85 G87 C88 Y91 C154 G185
Binding residue
(residue number reindexed from 1)		C59 Y61 P82 G84 C85 Y88 C151 G182
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C62 A65 R96 H195
Catalytic site (residue number reindexed from 1) C59 A62 R93 H192
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:0016612 molybdenum-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:3u7q, PDBe:3u7q, PDBj:3u7q
PDBsum3u7q
PubMed22096190
UniProtP07328|NIFD_AZOVI Nitrogenase molybdenum-iron protein alpha chain (Gene Name=nifD)

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