Fig 1: Molecular docking interactions of 7g (green sticks) into (A, B) MMP-10 active site (PDB ID: 1Q3A117) and (C, D) MMP-13 active site (PDB ID: 1XUD118). Molecular surfaces of the catalytic domains (grey) of (E) MMP-10 and (F) MMP-13 showing S1’ subunit (red), active site Zn2+ (light blue ball), zinc-chelating histidine residues (orange) and the docked 7g (green sticks). Binding interactions of the reference co-crystallized inhibitors are illustrated in the Supplementary Data (Figures S89 and S96).
Fig 2: Contact frequency (CF) analysis of (A) 7g-MMP-10 (PDB ID: 1Q3A117) (mod I) and (B) 7g-MMP-13 (PDB ID: 1XUD118) (mod III) complexes during 50 ns MDs simulation.
Fig 3: The center-of-mass distance (COM) of (A) 7g-MMP-10 (PDB ID: 1Q3A117) (mod I) and (B) 7g-MMP-13 (PDB ID: 1XUD118) (mod III) complexes during 50 ns MDs simulation.
Fig 4: (A) RMSD, (B) RMSF, (C) rGyr, and (D) Hydrogen bonding of 7g-MMP-10 (PDB ID: 1Q3A117) complex (mod I) during 50 ns MDs simulation. Results of MDs simulations of other mods are illustrated in the Supplementary Data.
Supplier Page from Abcam for MMP10 Inhibitor Screening Assay Kit (Fluorometric)