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Structure of PDB 4bqp Chain D Binding Site BS01

Receptor Information >4bqp Chain D (length=268) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRIT DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT GMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDP SRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSA IVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLP ATTGDIIYADGGAHTQLL

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 4bqp Chain D Residue 1270 [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 4bqp Methyl-Thiazoles: A Novel Mode of Inhibition with the Potential to Develop Novel Inhibitors Targeting Inha in Mycobacterium Tuberculosis. Resolution 1.89 Å Binding residue (original residue number in PDB) G14 I16 S20 I21 F41 D64 V65 S94 I95 I122 M147 D148 F149 K165 I194 T196 Binding residue (residue number reindexed from 1) G13 I15 S19 I20 F40 D63 V64 S93 I94 I121 M146 D147 F148 K164 I193 T195 Annotation score 4

Enzymatic activity Catalytic site (original residue number in PDB) Y158 K165 Catalytic site (residue number reindexed from 1) Y157 K164 Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).

Gene Ontology Molecular Function GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity GO:0005504 fatty acid binding GO:0016491 oxidoreductase activity GO:0050343 trans-2-enoyl-CoA reductase (NADH) activity GO:0070403 NAD+ binding

	Biological Process
GO:0006633	fatty acid biosynthetic process
GO:0030497	fatty acid elongation
GO:0046677	response to antibiotic
GO:0071768	mycolic acid biosynthetic process

	Cellular Component
GO:0005886	plasma membrane
GO:0009274	peptidoglycan-based cell wall

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