Structure of PDB 3zoe Chain A Binding Site BS01

Receptor Information
>3zoe Chain A (length=175) Species: 262724 (Thermus thermophilus HB27) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRSYRAQGPLPGFYHYYPGVPAVVGVRVEERVNFCPAVWNTGLSADPPLF
GVSISPKRFTHGLLLKARRFSASFHPFGQKDLVHWLGSHSGREVDKGQAP
HFLGHTGVPILEGAYAAYELELLEVHTFGDHDLFVGRVVAVWEEEGLLDR
PKPGLALLYYGKGLYGRPAEETFAP
Ligand information
Ligand IDHBA
InChIInChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
InChIKeyRGHHSNMVTDWUBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C=O)O
CACTVS 3.341Oc1ccc(C=O)cc1
ACDLabs 10.04O=Cc1ccc(O)cc1
FormulaC7 H6 O2
NameP-HYDROXYBENZALDEHYDE
ChEMBLCHEMBL14193
DrugBankDB03560
ZINCZINC000000156709
PDB chain3zoe Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zoe Identification of Promiscuous Ene-Reductase Activity by Mining Structural Databases Using Active Site Constellations.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Y17 V38 W39 R58 H131 Y162
Binding residue
(residue number reindexed from 1)		Y17 V38 W39 R58 H131 Y159
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:3zoe, PDBe:3zoe, PDBj:3zoe
PDBsum3zoe
PubMed24954722
UniProtQ72HI0

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