Structure of PDB 3zof Chain B Binding Site BS01

Receptor Information
>3zof Chain B (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 IDHQE
InChIInChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
InChIKeyQIGBRXMKCJKVMJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.370		Oc1ccc(O)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1O)O
FormulaC6 H6 O2
Namebenzene-1,4-diol
ChEMBLCHEMBL537
DrugBankDB09526
ZINCZINC000005133378
PDB chain3zof Chain B Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zof Identification of Promiscuous Ene-Reductase Activity by Mining Structural Databases Using Active Site Constellations.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y17 V38 W39 R58 H131
Binding residue
(residue number reindexed from 1)		Y17 V38 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:3zof, PDBe:3zof, PDBj:3zof
PDBsum3zof
PubMed24954722
UniProtQ72HI0

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