Structure of PDB 6hrz Chain A Binding Site BS01

Receptor Information

>6hrz Chain A (length=195) Species: 83332 (Mycobacterium tuberculosis H37Rv)

TQEERSAATREALITGARKLWGLRGYAEVGTPEIATEAGVTRGAMYHQFA
DKAALFRDVVEVVEQDVMARMATLVAASGAATPADAIRAAVDAWLEVSGD
PEVRQLILLDAPVVLGWAGFRDVAQRYSLGMTEQLITEAIRAGQLARQPV
RPLAQVLIGALDEAAMFIATADDPKRARRETRQVLRRLIDGMLNG

Ligand information

• Ligand ID: GO2
• InChI: InChI=1S/C8H8N4S/c9-7(10)12-8-11-5-3-1-2-4-6(5)13-8/h1-4H,(H4,9,10,11,12)
• InChIKey: QMHWARSFUCGBJK-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: NC(=N)Nc1sc2ccccc2n1
  OpenEye OEToolkits 2.0.6: c1ccc2c(c1)nc(s2)NC(=N)N
  OpenEye OEToolkits 2.0.6: [H]/N=C(/N)\Nc1nc2ccccc2s1
• Formula: C8 H8 N4 S
• Name: 1-(1,3-benzothiazol-2-yl)guanidine
• ChEMBL: CHEMBL4573600
• ZINC: ZINC000019595252
• PDB chain: 6hrz Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hrz A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
• Resolution: 1.57 Å
• Binding residue (original residue number in PDB): W100 T138 I164 L167 D168
• Binding residue (residue number reindexed from 1): W94 T132 I158 L161 D162
• 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:6hrz, PDBe:6hrz, PDBj:6hrz
• PDBsum: 6hrz
• PubMed: 30784877
• UniProt: O53623