Structure of PDB 5ipa Chain A Binding Site BS02

Receptor Information
>5ipa Chain A (length=193) Species: 419947 (Mycobacterium tuberculosis H37Ra) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAV
LLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVT
RAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHEL
ATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
Ligand information
Ligand ID6C8
InChIInChI=1S/C11H13NO2/c13-11(12-6-1-2-7-12)4-3-10-5-8-14-9-10/h3-5,8-9H,1-2,6-7H2/b4-3+
InChIKeyGAMDFDCJGGCXFH-ONEGZZNKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(C=Cc1cocc1)N2CCCC2
ACDLabs 12.01
CACTVS 3.385		O=C(\C=C\c1cocc1)N2CCCC2
OpenEye OEToolkits 2.0.4c1cocc1C=CC(=O)N2CCCC2
OpenEye OEToolkits 2.0.4c1cocc1/C=C/C(=O)N2CCCC2
FormulaC11 H13 N O2
Name(2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
ChEMBL
DrugBank
ZINC
PDB chain5ipa Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ipa Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		I107 F110 T149 N176 N179 E180 W207
Binding residue
(residue number reindexed from 1)		I86 F89 T128 N155 N158 E159 W186
Annotation score1
Binding affinityMOAD: Kd=20uM
PDBbind-CN: -logKd/Ki=4.70,Kd=20uM
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
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:5ipa, PDBe:5ipa, PDBj:5ipa
PDBsum5ipa
PubMed28314097
UniProtA5U9I4

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