Structure of PDB 6hry Chain A Binding Site BS01

Receptor Information

>6hry Chain A (length=191) Species: 83332 (Mycobacterium tuberculosis H37Rv)

RSAATREALITGARKLWGLRGYAEVGTPEIATEAGVTRGAMYHQFADKAA
LFRDVVEVVEQDVMARMATLVAASGAATPADAIRAAVDAWLEVSGDPEVR
QLILLDAPVVLGWAGFRDVAQRYSLGMTEQLITEAIRAGQLARQPVRPLA
QVLIGALDEAAMFIATADDPKRARRETRQVLRRLIDGMLNG

Ligand information

• Ligand ID: GOE
• InChI: InChI=1S/C10H15N3O/c1-3-7-11-10(14)13-9-6-4-5-8(2)12-9/h4-6H,3,7H2,1-2H3,(H2,11,12,13,14)
• InChIKey: AVNDEIYLNKRJSM-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CCCNC(=O)Nc1cccc(n1)C
  CACTVS 3.385: CCCNC(=O)Nc1cccc(C)n1
• Formula: C10 H15 N3 O
• Name: 1-(6-methylpyridin-2-yl)-3-propyl-urea
• ChEMBL: CHEMBL4440058
• ZINC: ZINC000006715532
• PDB chain: 6hry Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hry A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
• Resolution: 1.84 Å
• Binding residue (original residue number in PDB): E70 M74 W100 L114 A130 S134 D168
• Binding residue (residue number reindexed from 1): E60 M64 W90 L104 A120 S124 D158
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.00,IC50>100uM

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

Cellular Component

• GO:0005886 plasma membrane

External links

• PDB: RCSB:6hry, PDBe:6hry, PDBj:6hry
• PDBsum: 6hry
• PubMed: 30784877
• UniProt: O53623