Staphylococcus aureus gyrase B co-complex with methyl ({5-[4-(4- hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3- YL}METHYL)CARBAMATE inhibitor

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 33% strand (DSSP).

Ligands and binding sites

• B47 · methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate · ligand · 2 copies · chains A, B

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

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 573 Ų buried · 12 hydrogen bonds · protein-protein

Compared structures

• 3G7B · Staphylococcus aureus Gyrase B co-complex with METHYL… · the same entry in another collection · chain A against A, TM-score 1.00
• P0A0K8 · AlphaFold monomer V2.0 prediction for DNA gyrase subunit B (P0A0K8) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P0A0K8
• Elsewhere: RCSB PDB 3G7B · PDBe 3G7B · UniProt P0A0K8