Pyrrolopyrimidine inhibitors of DNA gyrase B and topoisomerase IV, part I: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.

Structure

x-ray diffraction · 1 distinct chain · 27% helix, 34% strand (DSSP).

Ligands and binding sites

• 1AV · 7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-amine · ligand · 2 copies · chains A, B
• MG · Magnesium ion · metal · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 219 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 4HZ0 · Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure… · the same entry in another collection · chain A against A, TM-score 1.00
• P20083 · AlphaFold monomer V2.0 prediction for DNA topoisomerase 4 subunit B (P20083) · a predicted model of the same protein · chain A against A, TM-score 0.91

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P20083
• Elsewhere: RCSB PDB 4HZ0 · PDBe 4HZ0 · UniProt P20083