Structure of PDB 7jqa Chain B Binding Site BS04

Receptor Information
>7jqa 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
HVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKC
RVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYT
VVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGL
GGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPI
QEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQN
LSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVL
PFEKINEGFDLLRSGESIRTILTF
Ligand information
Ligand IDBRB
InChIInChI=1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKeyVEDDBHYQWFOITD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc1ccc(cc1)CO
OpenEye OEToolkits 1.5.0c1cc(ccc1CO)Br
CACTVS 3.341OCc1ccc(Br)cc1
FormulaC7 H7 Br O
NamePARA-BROMOBENZYL ALCOHOL
ChEMBLCHEMBL184410
DrugBankDB02822
ZINCZINC000000404753
PDB chain7jqa 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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PDB7jqa Alternative binding modes in abortive NADH-alcohol complexes of horse liver alcohol dehydrogenase.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		S48 H67 L116 V294
Binding residue
(residue number reindexed from 1)		S48 H67 L116 V294
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:7jqa, PDBe:7jqa, PDBj:7jqa
PDBsum7jqa
PubMed33675814
UniProtP00327|ADH1E_HORSE Alcohol dehydrogenase E chain

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