Structure of PDB 4m3d Chain A Binding Site BS01

Receptor Information
>4m3d Chain A (length=192) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVL
LTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTR
AGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELA
TALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand ID2H2
InChIInChI=1S/C19H17F3N2O3S/c20-19(21,22)12-14-23-18(25)16-10-8-15(9-11-16)5-4-13-24-28(26,27)17-6-2-1-3-7-17/h1-3,6-11,24H,12-14H2,(H,23,25)
InChIKeyDQYDOIDOCLZFRS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)C(=O)NCCC(F)(F)F
CACTVS 3.385FC(F)(F)CCNC(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2
ACDLabs 12.01O=S(=O)(NCC#Cc1ccc(C(=O)NCCC(F)(F)F)cc1)c2ccccc2
FormulaC19 H17 F3 N2 O3 S
Name4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide
ChEMBLCHEMBL3286509
DrugBank
ZINCZINC000098208174
PDB chain4m3d 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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PDB4m3d Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M102 W103 G106 I107 F110 Y148 T149 V152 N176 N179 E180 W207
Binding residue
(residue number reindexed from 1)		M80 W81 G84 I85 F88 Y126 T127 V130 N154 N157 E158 W185
Annotation score1
Binding affinityMOAD: ic50=3.9uM
PDBbind-CN: -logKd/Ki=5.41,IC50=3.9uM
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:4m3d, PDBe:4m3d, PDBj:4m3d
PDBsum4m3d
PubMed24818704
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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