Staphylococcus aureus type II pantothenate kinase in complex with a pantothenate analog

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 23% strand (DSSP).

Ligands and binding sites

• 2GH · N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-pentyl-beta-alaninamide · ligand · 2 copies · chains A, B
• ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
• UNX · Unknown atom or ion · ion · 22 copies · chains A, B
• PO4 · Phosphate ion · ion · 7 copies · chains A, 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, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2295 Ų buried · 18 hydrogen bonds · protein-protein

Compared structures

• 4M7Y · Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog · the same entry in another collection · chain A against A, TM-score 1.00
• Q8NVG0 · AlphaFold monomer V2.0 prediction for type II pantothenate kinase (Q8NVG0) · a predicted model of the same protein · chain A 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 Q8NVG0
• Elsewhere: RCSB PDB 4M7Y · PDBe 4M7Y · UniProt Q8NVG0