Structure of PDB 1agn Chain C Binding Site BS03
Receptor Information
>1agn Chain C (length=373) Species:
9606
(Homo sapiens) [
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GTAGKVIKCKAAVLWEQKQPFSIEEIEVAPPKTKEVRIKILATGICRTDD
HVIKGTMVSKFPVIVGHEATGIVESIGEGVTTVKPGDKVIPLFLPQCREC
NACRNPDGNLCIRSDITGRGVLADGTTRFTCKGKPVHHFMNTSTFTEYTV
VDESSVAKIDDAAPPEKVCLIGCGFSTGYGAAVKTGKVKPGSTCVVFGLG
GVGLSVIMGCKSAGASRIIGIDLNKDKFEKAMAVGATECISPKDSTKPIS
EVLSEMTGNNVGYTFEVIGHLETMIDALASCHMNYGTSVVVGVPPSAKML
TYDPMLLFTGRTWKGCVFGGLKSRDDVPKLVTEFLAKKFDLDQLITHVLP
FKKISEGFELLNSGQSIRTVLTF
Ligand information
Ligand ID
NAD
InChI
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
Software
SMILES
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
1agn Chain C Residue 377 [
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Receptor-Ligand Complex Structure
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PDB
1agn
X-ray structure of human class IV sigmasigma alcohol dehydrogenase. Structural basis for substrate specificity.
Resolution
3.0 Å
Binding residue
(original residue number in PDB)
R47 T48 H51 C174 T178 L200 G201 G202 V203 D223 K228 I269 V292 G293 V294
Binding residue
(residue number reindexed from 1)
R47 T48 H51 C173 T177 L199 G200 G201 V202 D222 K227 I268 V291 G292 V293
Annotation score
4
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1agn
,
PDBe:1agn
,
PDBj:1agn
PDBsum
1agn
PubMed
9228021
UniProt
P40394
|ADH7_HUMAN All-trans-retinol dehydrogenase [NAD(+)] ADH7 (Gene Name=ADH7)
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