Structure of PDB 4oxy Chain A Binding Site BS02

Receptor Information
>4oxy Chain A (length=268) Species: 1773 (Mycobacterium tuberculosis) [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 ID1TN
InChIInChI=1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3
InChIKeyASCHWJRXPZBPHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCc1ccc(Oc2ccccc2[N+]([O-])=O)c(O)c1
OpenEye OEToolkits 1.9.2CCCCCCc1ccc(c(c1)O)Oc2ccccc2[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c2c(Oc1ccc(cc1O)CCCCCC)cccc2
FormulaC18 H21 N O4
Name5-hexyl-2-(2-nitrophenoxy)phenol
ChEMBLCHEMBL264415
DrugBank
ZINCZINC000029050100
PDB chain4oxy 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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PDB4oxy A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Resolution2.3501 Å
Binding residue
(original residue number in PDB)		G96 F149 Y158 M161 M199 I202
Binding residue
(residue number reindexed from 1)		G95 F148 Y157 M160 M198 I201
Annotation score1
Binding affinityMOAD: Ki=129nM
BindingDB: IC50=180nM,Ki=129nM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4oxy, PDBe:4oxy, PDBj:4oxy
PDBsum4oxy
PubMed24527857
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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