Structure of PDB 3fne Chain C Binding Site BS02

Receptor Information
>3fne Chain C (length=265) 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
IVGGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATT
GDIIYADGGAHTQLL
Ligand information
Ligand ID8PC
InChIInChI=1S/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2
InChIKeyAOVDSWPGWPRTSR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(Cc2ccccn2)ccc1Oc3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.5.0c1ccnc(c1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl
ACDLabs 10.04Clc3ccc(Oc1ccc(cc1O)Cc2ncccc2)c(Cl)c3
FormulaC18 H13 Cl2 N O2
Name2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL
ChEMBLCHEMBL260585
DrugBankDB07287
ZINCZINC000029060814
PDB chain3fne Chain C Residue 420 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fne Triclosan Derivatives: Towards Potent Inhibitors of Drug-Sensitive and Drug-Resistant Mycobacterium tuberculosis.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		G96 M98 F149 Y158 M161 A198 I202 L218
Binding residue
(residue number reindexed from 1)		G95 M97 F148 Y157 M160 A197 I201 L214
Annotation score1
Binding affinityMOAD: ic50=29nM
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:3fne, PDBe:3fne, PDBj:3fne
PDBsum3fne
PubMed19130456
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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