Structure of PDB 3rj9 Chain E Binding Site BS01

Receptor Information
>3rj9 Chain E (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
ERTIAINFTGLVNVTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPV
YSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEP
RVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHW
DSHI
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 chain3rj9 Chain E Residue 850 [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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PDB3rj9 An intact eight-membered water chain in drosophilid alcohol dehydrogenases is essential for optimal enzyme activity.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		A12 G15 G16 I17 D37 R38 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 R38 D63 V64 G91 A92 G93 I106 I136 S138 Y151 K155 P181 G182 I183 T184 T186 L188
Annotation score4
Binding affinityMOAD: Kd=24uM
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:3rj9, PDBe:3rj9, PDBj:3rj9
PDBsum3rj9
PubMed22741949
UniProtP10807|ADH_DROLE Alcohol dehydrogenase (Gene Name=Adh)

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