Crystal structure of a dimeric based inhibitor JG34 in complex with the mmp-12 catalytic domain

Structure

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

Ligands and binding sites

• 2IF · ~{N}1,~{N}3-bis[4-[[(4~{R})-4-[[4-[[3,5-bis(bromanyl) phenyl]methoxy]phenyl]sulfonylamino]-5-(oxidanylamino)-5-oxidanylidene-pentyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide · ligand · chains A
• CA · Calcium ion · metal · 3 copies · chains A
• ZN · Zinc ion · metal · 2 copies · chains A
• EDO · 1,2-ethanediol · additive · chains A
• PGR · R-1,2-propanediol · additive · 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.

Compared structures

• 7OVY · Crystal structure of a dimeric based inhibitor JG34 in complex with the MMP-12 catalytic… · the same entry in another collection · chain A against A, TM-score 1.00

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 P39900
• Elsewhere: RCSB PDB 7OVY · PDBe 7OVY · UniProt P39900