Structure of PDB 5koj Chain B Binding Site BS01

Receptor Information
>5koj Chain B (length=510) Species: 272568 (Gluconacetobacter diazotrophicus PA1 5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQNVDKILDHAPLFREPEYQEMLAGKAKLENMPPADKVVEIADWTKSWEY
REKNFARESLSVNPAKACQPLGAVFVASGFERTMSFVHGSQGCVAYYRSH
LSRHFKEPSSAVSSSMTEDAAVFGGLNNMVDGLANTYKLYDPKMIAVSTT
CMAEVIGDDLHAFIQTAKGKGSVPEEFDVPFAHTPAFVGSHVTGYDNMLK
GILEHFWKGRTPVPNRSVNIIPGFDGFAVGNNRELKRILGMMGVQYTILS
DVSDQFDTPSDGEYRMYDGGTKIEAARDAVNADYTISLQEYCTPKTLEYC
QSFGQKTASFHYPLGIGATDDLLQKLSEISGKPVPQELEMERGRLVDALA
DSQAYLHGKTYAIYGDPDFVYGMARFILETGGEPKHCLATNGSKAWEAQM
QELFDSSPFGVGCKAWGGKDLWHMRSLLATEKVDLLIGNSYGKYLERDTD
TPLIRLMFPIFDRHHHHRFPVWGYQGALRVLVTLLDKIFDKLDDDTIQAG
VTDYSFDLTR
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 chain5koj Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5koj Tyrosine-Coordinated P-Cluster in G. diazotrophicus Nitrogenase: Evidence for the Importance of O-Based Ligands in Conformationally Gated Electron Transfer.
Resolution2.592 Å
Binding residue
(original residue number in PDB)		C69 G93 C94 Y97 Y98 C152 A187
Binding residue
(residue number reindexed from 1)		C68 G92 C93 Y96 Y97 C151 A186
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C152 V156
Catalytic site (residue number reindexed from 1) C151 V155
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5koj, PDBe:5koj, PDBj:5koj
PDBsum5koj
PubMed27487256
UniProtA9H5W8

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