Structure of PDB 4w6z Chain A Binding Site BS04

Receptor Information
>4w6z Chain A (length=347) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAW
HGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMAC
EYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAP
ILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGI
DGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEA
AIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRAD
TREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK
Ligand information
Ligand IDETF
InChIInChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
InChIKeyRHQDFWAXVIIEBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCC(F)(F)F
ACDLabs 10.04FC(F)(F)CO
OpenEye OEToolkits 1.5.0C(C(F)(F)F)O
FormulaC2 H3 F3 O
NameTRIFLUOROETHANOL
ChEMBLCHEMBL116675
DrugBankDB03226
ZINCZINC000003860799
PDB chain4w6z Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4w6z Yeast alcohol dehydrogenase structure and catalysis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		T45 W54 H66 W92 C153
Binding residue
(residue number reindexed from 1)		T45 W54 H66 W92 C153
Annotation score1
Binding affinityMOAD: Ki=2.8mM
Enzymatic activity
Catalytic site (original residue number in PDB) C43 H44 T45 H48 H66 E67 C97 C100 C103 C111 D115 C153 R340
Catalytic site (residue number reindexed from 1) C43 H44 T45 H48 H66 E67 C97 C100 C103 C111 D115 C153 R340
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
1.1.1.54: allyl-alcohol dehydrogenase.
1.1.1.78: methylglyoxal reductase (NADH).
Gene Ontology
Molecular Function
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0004552 octanol dehydrogenase (NAD+) activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0019170 methylglyoxal reductase (NADH) activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0047655 allyl-alcohol dehydrogenase activity
GO:1904408 melatonin binding
GO:1990362 butanol dehydrogenase (NAD+) activity
Biological Process
GO:0000947 amino acid catabolic process to alcohol via Ehrlich pathway
GO:0006116 NADH oxidation
GO:0019655 glycolytic fermentation to ethanol
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4w6z, PDBe:4w6z, PDBj:4w6z
PDBsum4w6z
PubMed25157460
UniProtP00330|ADH1_YEAST Alcohol dehydrogenase 1 (Gene Name=ADH1)

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