Mycobacterium tuberculosis adenosine kinase bound to (2R,3S,4R,5R)-2- (hydroxymethyl)-5-(6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl) tetrahydrofuran-3,4-diol

Structure

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

Ligands and binding sites

• ERS · (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3, 4-diol · ligand · 2 copies · chains A, B
• NA · Sodium ion · metal · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 2 copies · chains A, B
• GOL · Glycerol · additive · 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 · 1179 Ų buried · 16 hydrogen bonds · protein-protein

Compared structures

• 6C9V · Mycobacterium tuberculosis adenosine kinase bound to… · the same entry in another collection · chain A against A, TM-score 1.00
• A5U4N0 · AlphaFold monomer V2.0 prediction for adenosine kinase (A5U4N0) · a predicted model of the same protein · chain B 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 A5U4N0
• Elsewhere: RCSB PDB 6C9V · PDBe 6C9V · UniProt A5U4N0