Structure of PDB 4m3e Chain A Binding Site BS01

Receptor Information
>4m3e Chain A (length=193) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAV
LLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVT
RAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHEL
ATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand ID2B3
InChIInChI=1S/C17H20F3N3O3S2/c1-2-9-28(25,26)22-10-15-23-14(11-27-15)12-3-5-13(6-4-12)16(24)21-8-7-17(18,19)20/h3-6,11,22H,2,7-10H2,1H3,(H,21,24)
InChIKeyYJYLYLYZLFRVRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)NCc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F
ACDLabs 12.01O=S(=O)(NCc1nc(cs1)c2ccc(C(=O)NCCC(F)(F)F)cc2)CCC
CACTVS 3.385CCC[S](=O)(=O)NCc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F
FormulaC17 H20 F3 N3 O3 S2
Name4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
ChEMBLCHEMBL3286508
DrugBank
ZINCZINC000098208122
PDB chain4m3e Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m3e Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
Resolution2.109 Å
Binding residue
(original residue number in PDB)		L90 P94 M102 W103 I107 F110 W138 M142 W145 Y148 N176 N179 E180 W207
Binding residue
(residue number reindexed from 1)		L69 P73 M81 W82 I86 F89 W117 M121 W124 Y127 N155 N158 E159 W186
Annotation score1
Binding affinityMOAD: ic50=0.56uM
PDBbind-CN: -logKd/Ki=6.25,IC50=0.56uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0005515 protein binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0045892 negative regulation of DNA-templated transcription
GO:0046677 response to antibiotic
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4m3e, PDBe:4m3e, PDBj:4m3e
PDBsum4m3e
PubMed24818704
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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