Structure of PDB 3sdg Chain A Binding Site BS01

Receptor Information
>3sdg Chain A (length=184) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTL
LDRVVNQADMALQTLAEDRENMWRTGINVFFETFGSHKAVTRAGQAARAT
SVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNE
RTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand ID3SE
InChIInChI=1S/C14H15F3N4O2S/c15-14(16,17)4-1-10(22)21-6-2-9(3-7-21)12-19-11(20-23-12)13-18-5-8-24-13/h5,8-9H,1-4,6-7H2
InChIKeyHHWOKDABGQJATF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)CCC(=O)N3CCC(c1onc(n1)c2nccs2)CC3
OpenEye OEToolkits 1.7.2c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F
CACTVS 3.370FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3
FormulaC14 H15 F3 N4 O2 S
Name4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
ChEMBLCHEMBL1945701
DrugBank
ZINCZINC000073199854
PDB chain3sdg 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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PDB3sdg 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.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		M102 G106 F110 W145 Y148 T149 N176 N179 E180 W207
Binding residue
(residue number reindexed from 1)		M72 G76 F80 W115 Y118 T119 N146 N149 E150 W177
Annotation score1
Binding affinityMOAD: ic50=2.8uM
PDBbind-CN: -logKd/Ki=5.55,IC50=2.8uM
BindingDB: IC50=2800nM,EC50=500nM
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:3sdg, PDBe:3sdg, PDBj:3sdg
PDBsum3sdg
PubMed22098589
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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