Structure of PDB 4m3f Chain A Binding Site BS01

Receptor Information
>4m3f 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 ID2D1
InChIInChI=1S/C15H20N2O2S2/c1-11(2)8-9-16-21(18,19)14-6-4-13(5-7-14)15-10-20-12(3)17-15/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeySJDLWXZLGFYUCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CCN[S](=O)(=O)c1ccc(cc1)c2csc(C)n2
ACDLabs 12.01O=S(=O)(NCCC(C)C)c2ccc(c1nc(sc1)C)cc2
OpenEye OEToolkits 1.7.6Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(C)C
FormulaC15 H20 N2 O2 S2
NameN-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
ChEMBLCHEMBL3286496
DrugBank
ZINCZINC000098208129
PDB chain4m3f 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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PDB4m3f Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M102 W103 G106 I107 F110 W138 M142 Y148 T149 N176 N179 W207
Binding residue
(residue number reindexed from 1)		M81 W82 G85 I86 F89 W117 M121 Y127 T128 N155 N158 W186
Annotation score1
Binding affinityMOAD: ic50=4.9uM
PDBbind-CN: -logKd/Ki=5.31,IC50=4.9uM
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:4m3f, PDBe:4m3f, PDBj:4m3f
PDBsum4m3f
PubMed24818704
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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