Structure of PDB 4gbu Chain A Binding Site BS01

Receptor Information
>4gbu 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
FNAIHEKKSFVWVQLAVLGWAAFPDNLARDGLRYDSASDNVFMDAEQEAK
AKKANNPQHSLTKDEIKQYIKEYVQAAKNSIAAGADGVEIHSANGYLLNQ
FLDPHSNTRTDEYGGSIENRARFTLEVVDALVEAIGHEKVGLRLSPYGVF
NSMSGGAETGIVAQYAYVAGELEKRAKAGKRLAFVHLVEPRVTNPFLTEG
EGEYEGGSNDFVYSIWKGPVIRAGNFALHPEVVREEVKDKRTLIGYGRFF
ISNPDLVDRLEKGLPLNKYDRDTFYQMSAHGYIDYPTYEEALKLGWDKK
Ligand information
Ligand ID0WV
InChIInChI=1S/C10H12O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-6,11H,1H2,2-3H3
InChIKeyHHTWOMMSBMNRKP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Oc1cc(\C(=C)C)ccc1C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1O)C(=C)C
CACTVS 3.370CC(=C)c1ccc(C)c(O)c1
FormulaC10 H12 O
Name2-methyl-5-(prop-1-en-2-yl)phenol
ChEMBL
DrugBank
ZINC
PDB chain4gbu Chain A Residue 402 [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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PDB4gbu X‑ray Crystallography Reveals How Subtle Changes Control the Orientation of Substrate Binding in an Alkene Reductase
Resolution1.179 Å
Binding residue
(original residue number in PDB)		T37 Y82 H191 N194 Y196 Y375
Binding residue
(residue number reindexed from 1)		T37 Y82 H191 N194 Y196 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:4gbu, PDBe:4gbu, PDBj:4gbu
PDBsum4gbu
PubMed
UniProtQ02899|OYE1_SACPS NADPH dehydrogenase 1 (Gene Name=OYE1)

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