Structure of PDB 3fnh Chain A Binding Site BS02

Receptor Information
>3fnh 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 IDJPJ
InChIInChI=1S/C20H16Cl2O2/c21-16-9-11-19(17(22)13-16)24-20-10-8-15(12-18(20)23)7-6-14-4-2-1-3-5-14/h1-5,8-13,23H,6-7H2
InChIKeySOSAEWQXZFTNAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc3cc(Cl)ccc3Oc1ccc(cc1O)CCc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl
CACTVS 3.341Oc1cc(CCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl
FormulaC20 H16 Cl2 O2
Name2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL
ChEMBLCHEMBL260061
DrugBank
ZINCZINC000016052312
PDB chain3fnh Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fnh Triclosan Derivatives: Towards Potent Inhibitors of Drug-Sensitive and Drug-Resistant Mycobacterium tuberculosis.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G96 M98 F149 Y158 A198 I215
Binding residue
(residue number reindexed from 1)		G95 M97 F148 Y157 A197 I214
Annotation score1
Binding affinityBindingDB: IC50=21nM
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:3fnh, PDBe:3fnh, PDBj:3fnh
PDBsum3fnh
PubMed19130456
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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