Structure of PDB 1qv6 Chain B Binding Site BS04

Receptor Information
>1qv6 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
QVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKC
RVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYT
VVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGL
GGVGLSVIMGCKAAGAARIIGVDINKDRFAKAKEVGATECVNPQDYKKPI
QEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQN
LSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVL
PFEKINEGFDLLRSGESIRTILTF
Ligand information
Ligand ID24B
InChIInChI=1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
InChIKeyNIJZBWHOHNWJBX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCc1ccc(F)cc1F
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)F)CO
ACDLabs 10.04Fc1cc(F)ccc1CO
FormulaC7 H6 F2 O
Name(2,4-DIFLUOROPHENYL)METHANOL;
2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHYL)BENZENE
ChEMBL
DrugBankDB04448
ZINCZINC000000409278
PDB chain1qv6 Chain B Residue 378 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qv6 Participation of histidine-51 in catalysis by horse liver alcohol dehydrogenase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S48 H67 F93 L116 C174 V294
Binding residue
(residue number reindexed from 1)		S48 H67 F93 L116 C174 V294
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C46 R47 S48 Q51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Catalytic site (residue number reindexed from 1) C46 R47 S48 Q51 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:1qv6, PDBe:1qv6, PDBj:1qv6
PDBsum1qv6
PubMed15023053
UniProtP00327|ADH1E_HORSE Alcohol dehydrogenase E chain

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