Structure of PDB 1agn Chain A Binding Site BS04

Receptor Information
>1agn Chain A (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 IDNAD
InChIInChI=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
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=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 1.5.0c1cc(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 3.341NC(=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 1.5.0c1cc(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
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1agn Chain A Residue 377 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		C46 R47 T48 H51 C174 T178 L200 G201 G202 V203 D223 L224 K228 I269 H271 V292 G293 R369
Binding residue
(residue number reindexed from 1)		C46 R47 T48 H51 C173 T177 L199 G200 G201 V202 D222 L223 K227 I268 H270 V291 G292 R368
Annotation score4
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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