Structure of PDB 1agn Chain B Binding Site BS03

Receptor Information
>1agn Chain B (length=373) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTAGKVIKCKAAVLWEQKQPFSIEEIEVAPPKTKEVRIKILATGICRTDD
HVIKGTMVSKFPVIVGHEATGIVESIGEGVTTVKPGDKVIPLFLPQCREC
NACRNPDGNLCIRSDITGRGVLADGTTRFTCKGKPVHHFMNTSTFTEYTV
VDESSVAKIDDAAPPEKVCLIGCGFSTGYGAAVKTGKVKPGSTCVVFGLG
GVGLSVIMGCKSAGASRIIGIDLNKDKFEKAMAVGATECISPKDSTKPIS
EVLSEMTGNNVGYTFEVIGHLETMIDALASCHMNYGTSVVVGVPPSAKML
TYDPMLLFTGRTWKGCVFGGLKSRDDVPKLVTEFLAKKFDLDQLITHVLP
FKKISEGFELLNSGQSIRTVLTF
Ligand information
Ligand IDACT
InChIInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChIKeyQTBSBXVTEAMEQO-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]C(=O)C
OpenEye OEToolkits 1.5.0CC(=O)[O-]
CACTVS 3.341CC([O-])=O
FormulaC2 H3 O2
NameACETATE ION
ChEMBL
DrugBankDB14511
ZINC
PDB chain1agn 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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PDB1agn X-ray structure of human class IV sigmasigma alcohol dehydrogenase. Structural basis for substrate specificity.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		T48 H67 F93 C174
Binding residue
(residue number reindexed from 1)		T48 H67 F93 C173
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C46 R47 T48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Catalytic site (residue number reindexed from 1) C46 R47 T48 H51 H67 E68 C97 C100 C103 C111 D115 C173 T177 R368
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
1.1.1.105: all-trans-retinol dehydrogenase (NAD(+)).
1.1.1.66: omega-hydroxydecanoate dehydrogenase.
Gene Ontology
Molecular Function
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0004031 aldehyde oxidase activity
GO:0004745 all-trans-retinol dehydrogenase (NAD+) activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0019841 retinol binding
GO:0035276 ethanol binding
GO:0046872 metal ion binding
GO:0048019 receptor antagonist activity
GO:0050153 omega-hydroxydecanoate dehydrogenase activity
Biological Process
GO:0001523 retinoid metabolic process
GO:0006629 lipid metabolic process
GO:0009617 response to bacterium
GO:0010430 fatty acid omega-oxidation
GO:0042572 retinol metabolic process
GO:0042573 retinoic acid metabolic process
GO:0045471 response to ethanol
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
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:1agn, PDBe:1agn, PDBj:1agn
PDBsum1agn
PubMed9228021
UniProtP40394|ADH7_HUMAN All-trans-retinol dehydrogenase [NAD(+)] ADH7 (Gene Name=ADH7)

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