Structure of PDB 3sfi Chain A Binding Site BS01

Receptor Information
>3sfi Chain A (length=193) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAV
LLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVT
RAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHEL
ATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand ID3SF
InChIInChI=1S/C15H17F3N4O2S/c16-15(17,18)5-1-2-11(23)22-7-3-10(4-8-22)13-20-12(21-24-13)14-19-6-9-25-14/h6,9-10H,1-5,7-8H2
InChIKeyWIFDOUQOJULUSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)CCCC(=O)N3CCC(c1onc(n1)c2nccs2)CC3
CACTVS 3.370FC(F)(F)CCCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3
OpenEye OEToolkits 1.7.2c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCCC(F)(F)F
FormulaC15 H17 F3 N4 O2 S
Name5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one
ChEMBLCHEMBL1946956
DrugBank
ZINCZINC000082155298
PDB chain3sfi Chain A Residue 217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sfi Ethionamide Boosters. 2. Combining Bioisosteric Replacement and Structure-Based Drug Design To Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		M102 G106 F110 F114 W138 W145 Y148 T149 N176 N179 E180 W207
Binding residue
(residue number reindexed from 1)		M81 G85 F89 F93 W117 W124 Y127 T128 N155 N158 E159 W186
Annotation score1
Binding affinityMOAD: ic50=0.4uM
PDBbind-CN: -logKd/Ki=6.40,IC50=0.4uM
BindingDB: IC50=400nM,EC50=60nM
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:3sfi, PDBe:3sfi, PDBj:3sfi
PDBsum3sfi
PubMed22098589
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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