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Literature summary for 3.4.24.B4 extracted from

  • Filomia, F.; Saxena, P.; Durante, C.; De Rienzo, F.; Cocchi, M.; Menziani, M.
    Computational insights into ADAMTS4, ADAMTS5 and MMP13 inhibitor selectivity (2012), Mol. Inform., 31, 421-430.
    View publication on PubMed

Crystallization (Commentary)

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

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

Organism UniProt Comment Textmining
Homo sapiens P45452
-
-

Ki Value [mM]

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