Structure of PDB 5ioy Chain A Binding Site BS02

Receptor Information
>5ioy 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 ID6C5
InChIInChI=1S/C11H20N2O/c14-11(13-7-3-4-8-13)12-9-10-5-1-2-6-10/h10H,1-9H2,(H,12,14)
InChIKeyOWSBTCNFAQNXTJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(NCC1CCCC1)N2CCCC2
OpenEye OEToolkits 2.0.4C1CCC(C1)CNC(=O)N2CCCC2
ACDLabs 12.01C1CCCN1C(NCC2CCCC2)=O
FormulaC11 H20 N2 O
NameN-(cyclopentylmethyl)pyrrolidine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5ioy 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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PDB5ioy Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		F114 R128 W138 E180 F184
Binding residue
(residue number reindexed from 1)		F93 R107 W117 E159 F163
Annotation score1
Binding affinityMOAD: Kd=6uM
PDBbind-CN: -logKd/Ki=5.22,Kd=6uM
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:5ioy, PDBe:5ioy, PDBj:5ioy
PDBsum5ioy
PubMed28314097
UniProtA5U9I4

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