Structure of PDB 4ko2 Chain M Binding Site BS03

Receptor Information
>4ko2 Chain M (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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain4ko2 Chain M Residue 503 [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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PDB4ko2 Structural foundations for the O2 resistance of Desulfomicrobium baculatum [NiFeSe]-hydrogenase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		E51 I444 H498
Binding residue
(residue number reindexed from 1)		E42 I435 H489
Annotation score1
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 1.18.99.1: Transferred entry: 1.12.7.2.
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:4ko2, PDBe:4ko2, PDBj:4ko2
PDBsum4ko2
PubMed23811828
UniProtC7LN88

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