Structure of PDB 4r9s Chain E Binding Site BS02

Receptor Information
>4r9s Chain E (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 ID3KY
InChIInChI=1S/C20H25NO2/c1-20(2)10-8-14(9-11-20)12-16-13-17(22)18(19(23)21-16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H2,21,22,23)
InChIKeyWKDRRKVUJLNFSR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2C(c1ccccc1)=C(O)C=C(N2)CC3CCC(C)(C)CC3
OpenEye OEToolkits 1.7.6CC1(CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O)C
CACTVS 3.385CC1(C)CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O
FormulaC20 H25 N O2
Name6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one
ChEMBLCHEMBL3597020
DrugBank
ZINCZINC000222802300
PDB chain4r9s Chain E Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r9s Direct inhibitors of InhA are active against Mycobacterium tuberculosis
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G96 F149 Y158 M199
Binding residue
(residue number reindexed from 1)		G95 F148 Y157 M198
Annotation score1
Binding affinityBindingDB: IC50=570nM
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:4r9s, PDBe:4r9s, PDBj:4r9s
PDBsum4r9s
PubMed25568071
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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