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 · 29% helix, 30% strand (DSSP).

Ligands and binding sites

• CJC · 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one · ligand · chains A
• GOL · Glycerol · additive · chains A

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Compared structures

• 4GGL · 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
• Q839Z1 · AlphaFold monomer V2.0 prediction for DNA gyrase subunit B (Q839Z1) · a predicted model of the same protein · chain A against A, TM-score 0.97

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 Q839Z1
• Elsewhere: RCSB PDB 4GGL · PDBe 4GGL · UniProt Q839Z1