Structure of PDB 1b16 Chain A Binding Site BS01

Receptor Information
>1b16 Chain A (length=254) Species: 7225 (Scaptodrosophila lebanonensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKA
INPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQI
ERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPV
YSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEP
RVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHW
DSHI
Ligand information
Ligand IDNAQ
InChIInChI=1S/C26H35N7O15P2/c1-3-14(34)11(2)12-4-5-32(6-13(12)23(28)39)25-20(37)18(35)15(46-25)7-44-49(40,41)48-50(42,43)45-8-16-19(36)21(38)26(47-16)33-10-31-17-22(27)29-9-30-24(17)33/h4-6,9-11,15-16,18-21,25-26,35-38H,3,7-8H2,1-2H3,(H5-,27,28,29,30,39,40,41,42,43)/t11-,15+,16+,18+,19+,20+,21+,25+,26+/m0/s1
InChIKeyBZJFKYRGSZWSLT-YLIVDTKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(=O)[C@@H](C)c1cc[n+](cc1C(=O)N)[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
CACTVS 3.341CCC(=O)[CH](C)c1cc[n+](cc1C(N)=O)[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 1.5.0CCC(=O)C(C)c1cc[n+](cc1C(=O)N)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O
CACTVS 3.341CCC(=O)[C@@H](C)c1cc[n+](cc1C(N)=O)[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
FormulaC26 H35 N7 O15 P2
NameNICOTINAMIDE ADENINE DINUCLEOTIDE 3-PENTANONE ADDUCT
ChEMBL
DrugBankDB04421
ZINC
PDB chain1b16 Chain A Residue 600 [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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PDB1b16 The catalytic reaction and inhibition mechanism of Drosophila alcohol dehydrogenase: observation of an enzyme-bound NAD-ketone adduct at 1.4 A resolution by X-ray crystallography.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		A12 G15 G16 I17 D37 D63 V64 G91 A92 G93 I106 I136 S138 Y151 K155 P181 G182 I183 T184 T186 L188
Binding residue
(residue number reindexed from 1)		A12 G15 G16 I17 D37 D63 V64 G91 A92 G93 I106 I136 S138 Y151 K155 P181 G182 I183 T184 T186 L188
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) N107 S138 Y151 K155
Catalytic site (residue number reindexed from 1) N107 S138 Y151 K155
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
Biological Process
GO:0006066 alcohol metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1b16, PDBe:1b16, PDBj:1b16
PDBsum1b16
PubMed10366509
UniProtP10807|ADH_DROLE Alcohol dehydrogenase (Gene Name=Adh)

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