Structure of PDB 1p45 Chain A Binding Site BS02

Receptor Information
>1p45 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 IDTCL
InChIInChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
InChIKeyXEFQLINVKFYRCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O
OpenEye OEToolkits 1.5.0c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl
CACTVS 3.341Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
FormulaC12 H7 Cl3 O2
NameTRICLOSAN
ChEMBLCHEMBL849
DrugBankDB08604
ZINCZINC000000002216
PDB chain1p45 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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PDB1p45 Targeting tuberculosis and malaria through inhibition of Enoyl reductase: compound activity and structural data.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G96 M98 M103 F149 Y158
Binding residue
(residue number reindexed from 1)		G95 M97 M102 F148 Y157
Annotation score1
Binding affinityBindingDB: Ki=220nM,IC50=1000nM
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:1p45, PDBe:1p45, PDBj:1p45
PDBsum1p45
PubMed12606558
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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