Structure of PDB 4r9r Chain A Binding Site BS02

Receptor Information
>4r9r 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 ID3KX
InChIInChI=1S/C18H21NO2/c20-16-12-15(11-13-7-3-1-4-8-13)19-18(21)17(16)14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21)
InChIKeyUVVRYOIOMHFQGU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=C(C=C(NC2=O)CC3CCCCC3)O
CACTVS 3.385OC1=C(C(=O)NC(=C1)CC2CCCCC2)c3ccccc3
ACDLabs 12.01O=C2C(c1ccccc1)=C(O)C=C(N2)CC3CCCCC3
FormulaC18 H21 N O2
Name6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1H)-one
ChEMBLCHEMBL3742313
DrugBank
ZINCZINC000209498775
PDB chain4r9r Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r9r Direct inhibitors of InhA are active against Mycobacterium tuberculosis
Resolution2.9 Å
Binding residue
(original residue number in PDB)		G96 F149 Y158 M161 I215
Binding residue
(residue number reindexed from 1)		G94 F147 Y156 M159 I213
Annotation score1
Binding affinityBindingDB: Kd=560nM,IC50=590nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y158 K165
Catalytic site (residue number reindexed from 1) Y156 K163
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:4r9r, PDBe:4r9r, PDBj:4r9r
PDBsum4r9r
PubMed25568071
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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