Crystal structure of an mmp broad spectrum hydroxamate based inhibitor CC27 in complex with the mmp-9 catalytic domain

Structure

x-ray diffraction · 1 distinct chain · 25% helix, 19% strand (DSSP).

Ligands and binding sites

• 10B · N-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohydroxamic acid · ligand · 2 copies · chains A, B
• CA · Calcium ion · metal · 6 copies · chains A, B
• ZN · Zinc ion · metal · 4 copies · chains A, B
• GOL · Glycerol · additive · 7 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains B
• PGO · S-1,2-propanediol · 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.

Interfaces

1 interface between chains.

• A–B · 277 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 4H3X · Crystal structure of an MMP broad spectrum hydroxamate based inhibitor CC27 in complex… · 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 0.95

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 4H3X · PDBe 4H3X · UniProt P14780