Structure of PDB 1d1s Chain B Binding Site BS03

Receptor Information
>1d1s 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 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 chain1d1s Chain B Residue 2377 [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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PDB1d1s Methionine-141 directly influences the binding of 4-methylpyrazole in human sigma sigma alcohol dehydrogenase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R47 T48 H51 C174 T178 G201 V203 D223 L224 K228 I269 H271 V292 G293 V294
Binding residue
(residue number reindexed from 1)		R47 T48 H51 C173 T177 G200 V202 D222 L223 K227 I268 H270 V291 G292 V293
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:1d1s, PDBe:1d1s, PDBj:1d1s
PDBsum1d1s
PubMed10631979
UniProtP40394|ADH7_HUMAN All-trans-retinol dehydrogenase [NAD(+)] ADH7 (Gene Name=ADH7)

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