Structure of PDB 3tx9 Chain A Binding Site BS02

Receptor Information
>3tx9 Chain A (length=399) Species: 27292 (Saccharomyces pastorianus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVKDFKPQALGDTNLFKPIKIGNNELLHRAVIPPLTRMRALHPGNIPNR
DWAVEYYTQRAQRPGTMIITEGAFISPQAGGYDNAPGVWSEEQMVEWTKI
FNAIHEKKSFVWVQLWVLGWAAFPDNLARDGLRYDSASDNVFMDAEQEAK
AKKANNPQHSLTKDEIKQYIKEYVQAAKNSIAAGADGVEIHSANGYLLNQ
FLDPHSNTRTDEYGGSIENRARFTLEVVDALVEAIGHEKVGLRLSPYGVF
NSMSGGAETGIVAQYAYVAGELEKRAKAGKRLAFVHLVEPRVTNPFLTEG
EGEYEGGSNDFVYSIWKGPVIRAGNFALHPEVVREEVKDKRTLIGYGRFF
ISNPDLVDRLEKGLPLNKYDRDTFYQMSAHGYIDYPTYEEALKLGWDKK
Ligand information
Ligand ID3RN
InChIInChI=1S/C6H8O2/c7-4-5-2-1-3-6(5)8/h2,7H,1,3-4H2
InChIKeyDQTFESRTIZHRRO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(=CCC1)CO
OpenEye OEToolkits 1.7.2C1CC(=O)C(=C1)CO
CACTVS 3.370OCC1=CCCC1=O
FormulaC6 H8 O2
Name2-(hydroxymethyl)cyclopent-2-en-1-one
ChEMBL
DrugBank
ZINCZINC000001568570
PDB chain3tx9 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tx9 Studies of Enantioselectivity in OYE1
Resolution1.999 Å
Binding residue
(original residue number in PDB)		T37 W116 N194 Y196 F250 P295 Y375
Binding residue
(residue number reindexed from 1)		T37 W116 N194 Y196 F250 P295 Y375
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T37 H191 N194 Y196 R243 N251
Catalytic site (residue number reindexed from 1) T37 H191 N194 Y196 R243 N251
Enzyme Commision number 1.6.99.1: NADPH dehydrogenase.
Gene Ontology
Molecular Function
GO:0003959 NADPH dehydrogenase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:3tx9, PDBe:3tx9, PDBj:3tx9
PDBsum3tx9
PubMed
UniProtQ02899|OYE1_SACPS NADPH dehydrogenase 1 (Gene Name=OYE1)

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