Structure of PDB 7dqh Chain A Binding Site BS02

Receptor Information

>7dqh Chain A (length=185) Species: 83333 (Escherichia coli K-12)

LDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHA
DNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLGVGVSVVNALSQKLELV
IQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFE
YEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHY

Ligand information

• Ligand ID: OHB
• InChI: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
• InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc(c(c1)C(=O)N)O
  CACTVS 3.370: NC(=O)c1ccccc1O
  ACDLabs 12.01: O=C(c1ccccc1O)N
• Formula: C7 H7 N O2
• Name: salicylamide;
  2-hydroxybenzamide
• ChEMBL: CHEMBL27577
• DrugBank: DB08797
• ZINC: ZINC000000002055
• PDB chain: 7dqh Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7dqh Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
• Resolution: 1.91 Å
• Binding residue (original residue number in PDB): N46 E50 V71 D73 T165 V167
• Binding residue (residue number reindexed from 1): N31 E35 V56 D58 T132 V134
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).

Gene Ontology

Molecular Function

• GO:0003677 DNA binding
• GO:0003918 DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
• GO:0005524 ATP binding

Biological Process

• GO:0006265 DNA topological change

External links

• PDB: RCSB:7dqh, PDBe:7dqh, PDBj:7dqh
• PDBsum: 7dqh
• PubMed: 34098257
• UniProt: P0AES6|GYRB_ECOLI DNA gyrase subunit B (Gene Name=gyrB)