Structure of PDB 8e3v Chain A Binding Site BS01

Receptor Information
>8e3v Chain A (length=472) Species: 322710 (Azotobacter vinelandii DJ) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSREEVESLIQEVLEVYPEKARKDRNKHLAVNDSKKCIISNKKSQPGLMT
IRGCAYAGSKGVVWGPIKDMIHISHGPVGCGQYSRAGRRNYYIGTTGVNA
FVTMNFTSDFQEKDIVFGGDKKLAKLIDEVETLFPLNKGISVQSECPIGL
IGDDIESVSKVKGAELSKTIVPVRCEGFRGVSQSLGHHIANDAVRDWVLG
KRDEDTTFASTPYDVAIIGDYNIGGDAWSSRILLEEMGLRCVAQWSGDGS
ISEIELTPKVKLNLVHCYRSMNYISRHMEEKYGIPWMEYNFFGPTKTIES
LRAIAAKFDESIQKKCEEVIAKYKPEWEAVVAKYRPRLEGKRVMLYIGGL
RPRHVIGAYEDLGMEVVGTGYEFAHNDDYDRTMKEMGDSTLLYDDVTGYE
FEEFVKRIKPDLIGSGIKEKFIFQKMGIPFREMHSWDYSGPYHGFDGFAI
FARDMDMTLNNPCWKKLQAPWE
Ligand information
Ligand IDICS
InChIInChI=1S/C.7Fe.Mo.9S
InChIKeyDDQFAOMIVKLFON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13
OpenEye OEToolkits 1.7.2C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12
FormulaC Fe7 Mo S9
Nameiron-sulfur-molybdenum cluster with interstitial carbon
ChEMBL
DrugBank
ZINC
PDB chain8e3v Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8e3v Role of Serine Coordination in the Structural and Functional Protection of the Nitrogenase P-Cluster.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V70 R96 H195 Y229 I231 C275 S278 I355 G356 G357 L358 R359 F381 H442
Binding residue
(residue number reindexed from 1)		V62 R88 H187 Y221 I223 C267 S270 I347 G348 G349 L350 R351 F373 H434
Annotation score2
Enzymatic activity
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:8e3v, PDBe:8e3v, PDBj:8e3v
PDBsum8e3v
PubMed36445204
UniProtP07328|NIFD_AZOVI Nitrogenase molybdenum-iron protein alpha chain (Gene Name=nifD)

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