Structure of PDB 4wna Chain C Binding Site BS02

Receptor Information
>4wna 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 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 chain4wna Chain C Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wna Substrate Pathways in the Nitrogenase MoFe Protein by Experimental Identification of Small Molecule Binding Sites.
Resolution2.0 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 score1
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:4wna, PDBe:4wna, PDBj:4wna
PDBsum4wna
PubMed25710326
UniProtP07328|NIFD_AZOVI Nitrogenase molybdenum-iron protein alpha chain (Gene Name=nifD)

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