Structure of PDB 1u9n Chain A Binding Site BS01

Receptor Information
>1u9n 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 IDCNS
InChIInChI=1S/C24H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-26-24(25)22-20-18-8-6-4-2/h3-23H2,1-2H3
InChIKeyDWMMZQMXUWUJME-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCCCCCCCCCOC(=O)CCCCCCC
ACDLabs 10.04O=C(OCCCCCCCCCCCCCCCC)CCCCCCC
FormulaC24 H48 O2
NameHEXADECYL OCTANOATE
ChEMBL
DrugBank
ZINCZINC000014880345
PDB chain1u9n Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1u9n Structure of EthR in a Ligand Bound Conformation Reveals Therapeutic Perspectives against Tuberculosis
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W103 G106 I107 F110 T121 G124 Q125 R128 W138 N176 E180 F184
Binding residue
(residue number reindexed from 1)		W82 G85 I86 F89 T100 G103 Q104 R107 W117 N155 E159 F163
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:1u9n, PDBe:1u9n, PDBj:1u9n
PDBsum1u9n
PubMed15494316
UniProtP9WMC1|ETHR_MYCTU HTH-type transcriptional regulator EthR (Gene Name=ethR)

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