Structure of PDB 7wbc Chain A Binding Site BS02

Receptor Information
>7wbc Chain A (length=250) Species: 1830 (Rhodococcus ruber) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLRGKTAVVTGGAGGIGRAVTRVFVREGARVLFVDVDDDRGRALESELT
GAGGEAKFLQADISRRESADQIRDAAVAAFGGIDILVNNAHASRQALLVE
HTPEMFELSFGTGFYPTVHLMQACYPQLKQARGSVVNFGSGSALDGMPTQ
TSYAAAKEAIRAVSRVAANEWAADGIRVNVVCPFAATEGVQAWQQAFPDR
AAAAAAKVPLQRIGDPETDIAPVVVFLASDDSKYMTGQTLMADGGSIKLR
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 chain7wbc Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wbc Hydroxysteroid dehydrogenase wild-type complexed with NAD+ and (4S)-2-2-methyl-2,4-pentanediol
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y115 P116 H119
Binding residue
(residue number reindexed from 1)		Y115 P116 H119
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7wbc, PDBe:7wbc, PDBj:7wbc
PDBsum7wbc
PubMed
UniProtA0A098BU97

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