Structure of PDB 2afi Chain K Binding Site BS01

Receptor Information
>2afi Chain K (length=476) Species: 354 (Azotobacter vinelandii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SREEVESLIQEVLEVYPEKARKDRNKHLAVNDPAVTQSKKCIISNKKSQP
GLMTIRGCAYAGSKGVVWGPIKDMIHISHGPVGCGQYSRAGRRNYYIGTT
GVNAFVTMNFTSDFQEKDIVFGGDKKLAKLIDEVETLFPLNKGISVQSEC
PIGLIGDDIESVSKVKGAELSKTIVPVRCEGFRGVSQSLGHHIANDAVRD
WVLGKRDEDTTFASTPYDVAIIGDYNIGGDAWSSRILLEEMGLRCVAQWS
GDGSISEIELTPKVKLNLVHCYRSMNYISRHMEEKYGIPWMEYNFFGPTK
TIESLRAIAAKFDESIQKKCEEVIAKYKPEWEAVVAKYRPRLEGKRVMLY
IGGLRPRHVIGAYEDLGMEVVGTGYEFAHNDDYDRTMKEMGDSTLLYDDV
TGYEFEEFVKRIKPDLIGSGIKEKFIFQKMGIPFREMHSWDYSGPYHGFD
GFAIFARDMDMTLNNPCWKKLQAPWE
Ligand information
Ligand IDCFN
InChIInChI=1S/7Fe.Mo.N.9S
InChIKeyOSSJGSCTDHHOOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[N-5]|1|2|3|4|5|[Fe]6|7S[Fe]|8|1S9|[Fe]%10|2S[Fe]%11|3|S6[Mo]%12|S%11[Fe]|4(S[Fe]%13|5|S%10[Fe]9S|8%13)S|7%12
OpenEye OEToolkits 1.7.6N12345[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
FormulaFe7 Mo N S9
NameFE(7)-MO-S(9)-N CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain2afi Chain K Residue 496 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2afi Nitrogenase Complexes: Multiple Docking Sites for a Nucleotide Switch Protein
Resolution3.1 Å
Binding residue
(original residue number in PDB)		V70 R96 H195 Y229 C275 G356 G357 L358 R359 F381 H442
Binding residue
(residue number reindexed from 1)		V66 R92 H191 Y225 C271 G352 G353 L354 R355 F377 H438
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C62 A65 R96 H195
Catalytic site (residue number reindexed from 1) C58 A61 R92 H191
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:2afi, PDBe:2afi, PDBj:2afi
PDBsum2afi
PubMed16123301
UniProtP07328|NIFD_AZOVI Nitrogenase molybdenum-iron protein alpha chain (Gene Name=nifD)

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