Crystal structure of meta-AAC0038, an environmental aminoglycoside resistance enzyme, mutant H168A in abortive complex with gentamicin- CoA

Structure

x-ray diffraction · 2 distinct chains · 37% helix, 23% strand (DSSP).

Ligands and binding sites

• COA · Coenzyme A · ligand · 2 copies · chains A, B
• LLL · (2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-diamino-3-((2R, 3R,6S)-3-amino-6-(aminomethyl)-tetrahydro-2H-pyran-2-yloxy)-2-hydroxycyclohexyloxy)-5-methyl-4-(methylamino)-tetrahydro-2H-pyran-3,5-diol · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 4 copies · chains A, B
• CL · Chloride ion · ion · 2 copies · chains A, B
• GOL · Glycerol · additive · 7 copies · chains A, B
• PE3 · 3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxahentetracontane-1,41-diol · additive · 2 copies · chains A

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 1038 Ų buried · 13 hydrogen bonds · protein-protein

Compared structures

• 6MN1 · Crystal structure of meta-AAC0038, an environmental aminoglycoside resistance enzyme… · the same entry in another collection · chain A against A, TM-score 1.00

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 A0A059X981
• Elsewhere: RCSB PDB 6MN1 · PDBe 6MN1 · UniProt A0A059X981