Structure of AAC(6')-iy in complex with bisubstrate analog CoA-S- monomethyl-acetylneamine.

Structure

x-ray diffraction · 2 distinct chains · 37% helix, 34% strand (DSSP).

Ligands and binding sites

• BSJ · (3R,9Z)-17-[(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydroxytetrahydro-2H-pyran-2-yl]-3-hydroxy-2,2-dimethyl-4,8,15-trioxo-12-thia-5,9,16-triazaheptadec-9-en-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate · ligand · 2 copies · chains A, B
• NI · Nickel (II) ion · metal · chains A
• 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 · 2095 Ų buried · 49 hydrogen bonds · protein-protein

Compared structures

• 2VBQ · Structure of AAC(6')-Iy in complex with bisubstrate analog CoA-S… · the same entry in another collection · chain A against A, TM-score 1.00
• Q9R381 · AlphaFold monomer V2.0 prediction for aminoglycoside N(6')-acetyltransferase type 1… · a predicted model of the same protein · chain B against A, TM-score 0.96

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 Q9R381
• Elsewhere: RCSB PDB 2VBQ · PDBe 2VBQ · UniProt Q9R381