Structure of PDB 1a71 Chain B Binding Site BS04

Receptor Information
>1a71 Chain B (length=374) Species: 9796 (Equus caballus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDD
HVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLWTPQCGKC
RVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYT
VVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGL
GGAGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPI
QEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQN
LSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVL
PFEKINEGFDLLRSGESIRTILTF
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 chain1a71 Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1a71 Active site modifications in a double mutant of liver alcohol dehydrogenase: structural studies of two enzyme-ligand complexes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S48 W93 C174
Binding residue
(residue number reindexed from 1)		S48 W93 C174
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C46 R47 S48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Catalytic site (residue number reindexed from 1) C46 R47 S48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0004745 all-trans-retinol dehydrogenase (NAD+) activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0042572 retinol metabolic process
GO:0042573 retinoic acid metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1a71, PDBe:1a71, PDBj:1a71
PDBsum1a71
PubMed9649310
UniProtP00327|ADH1E_HORSE Alcohol dehydrogenase E chain

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