Crystallization (Comment) | Organism |
---|---|
molecular dynamics simulations and multiway explorative data analysis on MMP13 complexed with Marimastat and two cis-1(S)2(R)-amino-2-indanol ligands, and comparison with proteases ADAMTS4, ADAMTS5. Determinant characteristics for ligand binding and selectivity among the three enzymes are to be found in the different protein conformation flexibility | Homo sapiens |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
(2R)-N4-hydroxy-2-(3-hydroxybenzyl)-N1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide | - |
Homo sapiens | |
(2S,3R)-2-[(cyclopropylmethyl)amino]-N1-hydroxy-N4-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methylbutanediamide | - |
Homo sapiens | |
marimastat | the intact peptide backbone scaffold is optimum to fix the inhibitor into the rigid environment of the MMP13 binding site | Homo sapiens |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | P45452 | - |
- |
Ki Value [mM] | Ki Value maximum [mM] | Inhibitor | Comment | Organism | Structure |
---|---|---|---|---|---|
0.0000003 | - |
marimastat | pH not specified in the publication, temperature not specified in the publication | Homo sapiens | |
0.0029 | - |
(2S,3R)-2-[(cyclopropylmethyl)amino]-N1-hydroxy-N4-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methylbutanediamide | or above, pH not specified in the publication, temperature not specified in the publication | Homo sapiens | |
0.005 | - |
(2R)-N4-hydroxy-2-(3-hydroxybenzyl)-N1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide | or above, pH not specified in the publication, temperature not specified in the publication | Homo sapiens |