Structure of PDB 5ioz Chain A Binding Site BS01

Receptor Information

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

GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAV
LLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVT
RAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHEL
ATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE

Ligand information

• Ligand ID: 6C4
• InChI: InChI=1S/C12H21NO/c14-12(11-7-3-4-8-11)13-9-10-5-1-2-6-10/h10-11H,1-9H2,(H,13,14)
• InChIKey: XMMIVGOEEFBRNJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: O=C(NCC1CCCC1)C2CCCC2
  OpenEye OEToolkits 2.0.4: C1CCC(C1)CNC(=O)C2CCCC2
  ACDLabs 12.01: C2(C(=O)NCC1CCCC1)CCCC2
• Formula: C12 H21 N O
• Name: N-(cyclopentylmethyl)cyclopentanecarboxamide
• PDB chain: 5ioz Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ioz Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
• Resolution: 2.02 Å
• Binding residue (original residue number in PDB): F110 W145 T149 N176 N179 E180 W207
• Binding residue (residue number reindexed from 1): F89 W124 T128 N155 N158 E159 W186
• Annotation score: 1
• Binding affinity: MOAD: Kd=11uM
  PDBbind-CN: -logKd/Ki=4.96,Kd=11uM

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:5ioz, PDBe:5ioz, PDBj:5ioz
• PDBsum: 5ioz
• PubMed: 28314097
• UniProt: A5U9I4