Structure of PDB 5ipa Chain A Binding Site BS01

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 301 [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)		F114 R128 W138 E180 L183
Binding residue
(residue number reindexed from 1)		F93 R107 W117 E159 L162
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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