Crystal structure of the catalytic domain of adamts-5 in complex with marimastat

Structure

x-ray diffraction · 1 distinct chain · 37% helix, 16% strand (DSSP).

Ligands and binding sites

• 097 · (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide · ligand · 2 copies · chains A, B
• CA · Calcium ion · metal · 6 copies · chains A, B
• ZN · Zinc ion · metal · 2 copies · 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 · 137 Ų buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

• 3HY7 · Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with Marimastat · the same entry in another collection · chain A against A, TM-score 1.00
• Q9UNA0 · AlphaFold monomer V2.0 prediction for a disintegrin and metalloproteinase with… · 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 Q9UNA0
• Elsewhere: RCSB PDB 3HY7 · PDBe 3HY7 · UniProt Q9UNA0