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Structure of PDB 5oir Chain A Binding Site BS02

Receptor Information >5oir Chain A (length=267) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITD RLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTG MGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPS RAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAI VGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPA TTGDIIYADGGAHTQLL

Ligand information Ligand ID 9W8 InChI InChI=1S/C16H20N4O/c1-11-10-14(21)15(12(2)19-11)13-4-8-20(9-5-13)16-17-6-3-7-18-16/h3,6-7,10,13H,4-5,8-9H2,1-2H3,(H,19,21) InChIKey XTTKCROQZXMTBG-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)C(=C(N1)C)C2CCN(CC2)c3ncccn3 CACTVS 3.385 CC1=CC(=O)C(=C(C)N1)C2CCN(CC2)c3ncccn3 Formula C16 H20 N4 O Name 2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one ChEMBL DrugBank ZINC PDB chain 5oir Chain A Residue 302 [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 5oir Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. Resolution 1.97 Å Binding residue (original residue number in PDB) G96 F97 M98 M103 F149 Y158 M199 Binding residue (residue number reindexed from 1) G94 F95 M96 M101 F147 Y156 M197 Annotation score 1 Binding affinity MOAD: Kd=6.3uM

Enzymatic activity 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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