Structure of XECO2 acetyltransferase domain bound to K105-CoA conjugate

Structure

x-ray diffraction · 4 distinct chains · 26% helix, 32% strand (DSSP).

Ligands and binding sites

• 8HB · (2~{S})-2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R}, 5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]p ropanoic acid · ligand · 2 copies · chains B, C, A, D
• MG · Magnesium ion · metal · 2 copies · chains B, A

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

Pockets

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

Interfaces

6 interfaces between chains.

• A–B · 1123 Ų buried · 17 hydrogen bonds · protein-protein
• A–D · 418 Ų buried · 10 hydrogen bonds · protein-protein
• B–C · 335 Ų buried · 10 hydrogen bonds · protein-protein
• C–D · 88 Ų buried · 0 hydrogen bonds · protein-protein
• B–D · 54 Ų buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

• 5N1W · Structure of xEco2 acetyltransferase domain bound to K105-CoA conjugate · 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 A8QZK6
• Elsewhere: RCSB PDB 5N1W · PDBe 5N1W · UniProt A8QZK6