Structure of PDB 7ngg Chain C Binding Site BS01

Receptor Information
>7ngg Chain C (length=194) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEA
VLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAV
TRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHE
LATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand IDU9W
InChIInChI=1S/C13H17ClN2O/c1-10-6-8-16(9-7-10)13(17)15-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3,(H,15,17)
InChIKeyWMWBLCFXKIUSDK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1CCN(CC1)C(=O)Nc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7CC1CCN(CC1)C(=O)Nc2ccc(cc2)Cl
FormulaC13 H17 Cl N2 O
Name~{N}-(4-chlorophenyl)-4-methyl-piperidine-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000000392867
PDB chain7ngg Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ngg Systematic exploration of the hydrophobic capacity of the EthR binding site for lead compound optimization
Resolution1.17 Å
Binding residue
(original residue number in PDB)		I107 F110 F114 W138 Y148 T149 N176 N179 F184 W207
Binding residue
(residue number reindexed from 1)		I87 F90 F94 W118 Y128 T129 N156 N159 F164 W187
Annotation score1
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:7ngg, PDBe:7ngg, PDBj:7ngg
PDBsum7ngg
PubMed
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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