Structure of PDB 4gwe Chain A Binding Site BS02

Receptor Information
>4gwe Chain A (length=398) Species: 27292 (Saccharomyces pastorianus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVKDFKPQALGDTNLFKPIKIGNNELLHRAVIPPLTRMRALHPGNIPNR
DWAVEYYTQRAQRPGTMIITEGAFISPQAGGYDNAPGVWSEEQMVEWTKI
FNAIHEKKSFVWVQLLVLGWAAFPDNLARDGLRYDSASDNVFMDAEQEAK
AKKANNPQHSLTKDEIKQYIKEYVQAAKNSIAAGADGVEIHSANGYLLNQ
FLDPHSNTRTDEYGGSIENRARFTLEVVDALVEAIGHEKVGLRLSPYGVF
NSMSGGAETGIVAQYAYVAGELEKRAKAGKRLAFVHLVEPRVTNPFLTEG
EGEYEGGSNDFVYSIWKGPVIRAGNFALHPEVVREEVKDKRTLIGYGRFF
ISNPDLVDRLEKGLPLNKYDRDTFYQMSAHGYIDYPTYEEALKLGWDK
Ligand information
Ligand ID07V
InChIInChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1
InChIKeyULDHMXUKGWMISQ-SECBINFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=C)[C@@H]1CC=C(C)C(=O)C1
OpenEye OEToolkits 1.7.6CC1=CC[C@H](CC1=O)C(=C)C
ACDLabs 12.01O=C1C(=CCC(C(=C)\C)C1)C
CACTVS 3.370CC(=C)[CH]1CC=C(C)C(=O)C1
OpenEye OEToolkits 1.7.6CC1=CCC(CC1=O)C(=C)C
FormulaC10 H14 O
Name(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one;
R-carvone
ChEMBLCHEMBL2229268
DrugBank
ZINCZINC000014588455
PDB chain4gwe Chain A Residue 409 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4gwe X‑ray Crystallography Reveals How Subtle Changes Control the Orientation of Substrate Binding in an Alkene Reductase
Resolution1.45 Å
Binding residue
(original residue number in PDB)		T37 H191 N194 Y196 F250 P295 F296
Binding residue
(residue number reindexed from 1)		T37 H191 N194 Y196 F250 P295 F296
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:4gwe, PDBe:4gwe, PDBj:4gwe
PDBsum4gwe
PubMed
UniProtQ02899|OYE1_SACPS NADPH dehydrogenase 1 (Gene Name=OYE1)

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