Crystal structure of a hydroxamate based inhibitor ARP101 (EN73) in complex with the mmp-9 catalytic domain.

Structure

x-ray diffraction · 1 distinct chain · 25% helix, 17% strand (DSSP).

Ligands and binding sites

• N73 · (2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide · ligand · chains A
• BUD · (2S,3S)-butane-2,3-diol · ligand · chains A
• CA · Calcium ion · metal · 3 copies · chains A
• ZN · Zinc ion · metal · 2 copies · chains A
• EDO · 1,2-ethanediol · additive · 4 copies · chains A
• DMS · Dimethyl sulfoxide · additive · 2 copies · chains A
• PGO · S-1,2-propanediol · additive · 2 copies · chains A
• GOL · Glycerol · additive · chains A

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

Pockets

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

Compared structures

• 4XCT · Crystal structure of a hydroxamate based inhibitor ARP101 (EN73) in complex with the… · the same entry in another collection · chain A against A, TM-score 1.00
• P14780 · AlphaFold monomer V2.0 prediction for matrix metalloproteinase-9 (P14780) · 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 P14780
• Elsewhere: RCSB PDB 4XCT · PDBe 4XCT · UniProt P14780