Structure of PDB 4kn9 Chain L Binding Site BS01

Receptor Information
>4kn9 Chain L (length=489) Species: 525897 (Desulfomicrobium baculatum DSM 4028) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKVKISIDPLTRVEGHLKIEVEVKDGKVVDAKCSGGMFRGFEQILRGRDP
RDSSQIVQRICGVCPTAHCTASVMAQDDAFGVKVTTNGRITRNLIFGANY
LQSHILHFYHLAALDYVKGPDVSPFVPRYANADLLTDRIKDGAKADATNT
YGLNQYLKALEIRRICHEMVAMFGGRMPHVQGMVVGGATEIPTADKVAEY
AARFKEVQKFVIEEYLPLIYTLGSVYTDLFETGIGWKNVIAFGVFPEDDD
YKTFLLKPGVYIDGKDEEFDSKLVKEYVGHSFFDHSAPGGLHYSVGETNP
NPDKPGAYSFVKAPRYKDKPCEVGPLARMWVQNPELSPVGQKLLKELYGI
EAKNFRDLGDKAFSIMGRHVARAEETWLTAVAVEKWLKQVQPGAETYVKS
EIPDAAEGTGFTEAPRGALLHYLKIKDKKIENYQIVSATLWNANPRDDMG
QRGPIEEALIGVPVPDIKNPVNVGRLVRSYDPCLGCAVH
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain4kn9 Chain S Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4kn9 Structural foundations for the O2 resistance of Desulfomicrobium baculatum [NiFeSe]-hydrogenase.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		R68 H188
Binding residue
(residue number reindexed from 1)		R59 H179
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R425 T448 C492 C495
Catalytic site (residue number reindexed from 1) R416 T439 C483 C486
Enzyme Commision number 1.12.99.6: hydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0008901 ferredoxin hydrogenase activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4kn9, PDBe:4kn9, PDBj:4kn9
PDBsum4kn9
PubMed23811828
UniProtC7LN88

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