Aurora-a in complex with shape-diverse fragment 58

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 19% strand (DSSP).

Ligands and binding sites

• ADP · Adenosine-5'-diphosphate · ligand · chains A
• JRW · (1~{S},10~{S})-12-cyclobutyl-5-methyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one · ligand · chains A
• MG · Magnesium ion · metal · 2 copies · chains A
• CL · Chloride ion · ion · chains A

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

Pockets

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

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

• 6R4D · Aurora-A in complex with shape-diverse fragment 58 · the same entry in another collection · chain A against A, TM-score 1.00
• O14965 · AlphaFold monomer V2.0 prediction for aurora kinase a (O14965) · 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 O14965
• Elsewhere: RCSB PDB 6R4D · PDBe 6R4D · UniProt O14965