Mmp-13 in complex with selective tetrazole core inhibitor

Structure

x-ray diffraction · 1 distinct chain · 24% helix, 18% strand (DSSP).

Ligands and binding sites

• 3O2 · N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide · ligand · 4 copies · chains A, B, C, D
• ZN · Zinc ion · metal · 8 copies · chains A, B, C, D
• CA · Calcium ion · metal · 8 copies · chains A, B, C, D
• SO4 · Sulfate ion · ion · 9 copies · chains A, C, B, D
• EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 2 copies · chains A, B

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

Pockets

6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• A–C · 792 Ų buried · 15 hydrogen bonds · protein-protein
• B–D · 784 Ų buried · 13 hydrogen bonds · protein-protein
• C–D · 291 Ų buried · 0 hydrogen bonds · protein-protein
• A–D · 255 Ų buried · 2 hydrogen bonds · protein-protein
• A–B · 190 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 3O2X · MMP-13 in complex with selective tetrazole core inhibitor · 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 P45452
• Elsewhere: RCSB PDB 3O2X · PDBe 3O2X · UniProt P45452