Structure of PDB 5ioy Chain A Binding Site BS01

Receptor Information

>5ioy Chain A (length=193) Species: 419947 (Mycobacterium tuberculosis H37Ra)

GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAV
LLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVT
RAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHEL
ATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE

Ligand information

• Ligand ID: 6C5
• InChI: InChI=1S/C11H20N2O/c14-11(13-7-3-4-8-13)12-9-10-5-1-2-6-10/h10H,1-9H2,(H,12,14)
• InChIKey: OWSBTCNFAQNXTJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: O=C(NCC1CCCC1)N2CCCC2
  OpenEye OEToolkits 2.0.4: C1CCC(C1)CNC(=O)N2CCCC2
  ACDLabs 12.01: C1CCCN1C(NCC2CCCC2)=O
• Formula: C11 H20 N2 O
• Name: N-(cyclopentylmethyl)pyrrolidine-1-carboxamide
• PDB chain: 5ioy Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ioy Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
• Resolution: 1.77 Å
• Binding residue (original residue number in PDB): F110 W145 N176 N179 W207
• Binding residue (residue number reindexed from 1): F89 W124 N155 N158 W186
• Annotation score: 1
• Binding affinity: MOAD: Kd=6uM
  PDBbind-CN: -logKd/Ki=5.22,Kd=6uM

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

External links

• PDB: RCSB:5ioy, PDBe:5ioy, PDBj:5ioy
• PDBsum: 5ioy
• PubMed: 28314097
• UniProt: A5U9I4