Structure of PDB 4oxy Chain D Binding Site BS02

Receptor Information
>4oxy Chain D (length=261) 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
IVGGALIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDII
YADGGAHTQLL
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 D 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 F97 F149 Y158 M161 A198 I202
Binding residue
(residue number reindexed from 1)		G95 F96 F148 Y157 M160 A197 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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