Structure of PDB 5oiq Chain D Binding Site BS01

Receptor Information
>5oiq Chain D (length=262) 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
RAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAGGAL
GEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDI
IYADGGAHTQLL
Ligand information
Ligand ID9WB
InChIInChI=1S/C13H13NO/c1-9-8-12(15)13(10(2)14-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15)
InChIKeyOGQGCZKEXJDIHR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=CC(=O)C(=C(C)N1)c2ccccc2
OpenEye OEToolkits 2.0.6CC1=CC(=O)C(=C(N1)C)c2ccccc2
FormulaC13 H13 N O
Name2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one
ChEMBL
DrugBank
ZINCZINC000078169886
PDB chain5oiq Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5oiq Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		G96 F149 Y158
Binding residue
(residue number reindexed from 1)		G94 F147 Y156
Annotation score1
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5oiq, PDBe:5oiq, PDBj:5oiq
PDBsum5oiq
PubMed29399991
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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