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Structure of PDB 3rj9 Chain D Binding Site BS01

Receptor Information >3rj9 Chain D (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 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 3rj9 Chain D Residue 850 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 3rj9 An intact eight-membered water chain in drosophilid alcohol dehydrogenases is essential for optimal enzyme activity. Resolution 1.98 Å Binding residue (original residue number in PDB) A12 G15 G16 I17 D37 R38 D63 V64 G91 A92 G93 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 I136 S138 Y151 K155 P181 G182 I183 T184 T186 L188 Annotation score 4 Binding affinity MOAD: 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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