Structure of PDB 3g1l Chain A Binding Site BS01

Receptor Information
>3g1l Chain A (length=194) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAV
LLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVT
RAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHEL
ATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGEN
Ligand information
Ligand IDRF2
InChIInChI=1S/C14H10FN3/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)
InChIKeyKMGPJKOKSYGMJD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Fc1ccc(cc1)c2[nH]c(nn2)c3ccccc3
ACDLabs 10.04Fc3ccc(c2nnc(c1ccccc1)n2)cc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2[nH]c(nn2)c3ccc(cc3)F
FormulaC14 H10 F N3
Name3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole
ChEMBL
DrugBankDB08470
ZINC
PDB chain3g1l Chain A Residue 237 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g1l Synthetic EthR inhibitors boost antituberculous activity of ethionamide.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I107 F110 Y148 T149 N176 N179 E180 W207
Binding residue
(residue number reindexed from 1)		I86 F89 Y127 T128 N155 N158 E159 W186
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D23 Y64 A70 L73 T74 R78 R104 Q125 R128 Y148 T149 E156 E170 E190 D201
Catalytic site (residue number reindexed from 1) D2 Y43 A49 L52 T53 R57 R83 Q104 R107 Y127 T128 E135 E149 E169 D180
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:3g1l, PDBe:3g1l, PDBj:3g1l
PDBsum3g1l
PubMed19412174
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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