Crystal structure of the ATP binding domain of S. aureus gyrb complexed with LMD62

Structure

x-ray diffraction · 2 distinct chains · 34% helix, 31% strand (DSSP).

Ligands and binding sites

• NWK · 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-(2-morpholin-4-ylethoxy)-1,3-benzothiazole-6-carboxylic acid · ligand · 2 copies · chains A, B
• CA · Calcium ion · metal · chains A
• CL · Chloride ion · ion · 2 copies · chains A, B
• MPD · (4S)-2-methyl-2,4-pentanediol · additive · 5 copies · chains A, B
• GOL · Glycerol · additive · chains A
• IMD · Imidazole · additive · chains B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 252 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 6TTG · Crystal structure of the ATP binding domain of S. aureus GyrB complexed with LMD62 · 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 B against A, TM-score 0.98

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 6TTG · PDBe 6TTG · UniProt P0A0K8