Crystal structure of the catalytic domain of adamts-5 in complex with an amino-2-indanol compound

Structure

x-ray diffraction · 2 distinct chains · 37% helix, 16% strand (DSSP).

Ligands and binding sites

• 098 · (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide · 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

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

Interfaces

1 interface between chains.

• A–B · 110 Ų buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

• 3HY9 · Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol… · 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 3HY9 · PDBe 3HY9 · UniProt Q9UNA0