Structure of PDB 4m3g Chain A Binding Site BS01

Receptor Information
>4m3g Chain A (length=191) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAV
LLTLLDRVVNQADMALQTLAENPTDRENMWRTGINVFFETFGSHKAVTRA
GQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELAT
ALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand ID2G1
InChIInChI=1S/C13H13F3N2O2S2/c1-9-18-12(8-21-9)10-2-4-11(5-3-10)22(19,20)17-7-6-13(14,15)16/h2-5,8,17H,6-7H2,1H3
InChIKeyIQNRYHOPUGEBMI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)CCNS(=O)(=O)c2ccc(c1nc(sc1)C)cc2
OpenEye OEToolkits 1.7.6Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(F)(F)F
CACTVS 3.385Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(F)(F)F
FormulaC13 H13 F3 N2 O2 S2
Name4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
ChEMBLCHEMBL3286505
DrugBank
ZINCZINC000098208161
PDB chain4m3g 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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PDB4m3g Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M102 W103 G106 F110 M142 W145 Y148 T149 N176 N179 E180 W207
Binding residue
(residue number reindexed from 1)		M79 W80 G83 F87 M119 W122 Y125 T126 N153 N156 E157 W184
Annotation score1
Binding affinityMOAD: ic50=0.55uM
PDBbind-CN: -logKd/Ki=6.26,IC50=0.55uM
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:4m3g, PDBe:4m3g, PDBj:4m3g
PDBsum4m3g
PubMed24818704
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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