Structure of PDB 3zoh Chain D Binding Site BS01

Receptor Information
>3zoh Chain D (length=178) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRSYRAQGPLPGFYHYYPGVPAVVGVRVEERVNFCPAVWNTGLSADPPLF
GVSISPKRFTHGLLLKARRFSASFHPFGQKDLVHWLGSHSGREVDKGQAP
HFLGHTGVPILEGAYAAYELELLEVHTFGDHDLFVGRVVAVWEEEGLLDE
KGRPKPGLALLYYGKGLYGRPAEETFAP
Ligand information
Ligand IDA2Q
InChIInChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2
InChIKeyFWFSEYBSWVRWGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1CC=CC(=O)C1
CACTVS 3.385O=C1CCCC=C1
ACDLabs 12.01O=C1C=CCCC1
FormulaC6 H8 O
Namecyclohex-2-en-1-one;
cyclohex-2-enone
ChEMBLCHEMBL1439332
DrugBank
ZINCZINC000100004096
PDB chain3zoh Chain D Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zoh Identification of Promiscuous Ene-Reductase Activity by Mining Structural Databases Using Active Site Constellations.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		W39 R58 H131
Binding residue
(residue number reindexed from 1)		W39 R58 H131
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0010181 FMN binding
GO:0016646 oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:3zoh, PDBe:3zoh, PDBj:3zoh
PDBsum3zoh
PubMed24954722
UniProtQ72HI0

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