PDB 3LKA deposited: 2010-01-27 modified: 2010-08-11
Title Catalytic domain of human MMP-12 complexed with hydroxamic acid and paramethoxy-sulfonyl amide
Authors Borsi, V., Calderone, V., Fragai, M., Luchinat, C., Sarti, N.
Structure factors resolution 1.8 rfactor 0.16907 rfree 0.20996
DPI 0.40 theoretical min: 0.13

For several drug leads obtained by tethering weak binding ligands, the dissociation constant is smaller than the product of those of the individual fragments by a factor named the linking coefficient, E. This favorable contribution is attributed to the entropic gain that is realized when two weak binding ligands are tethered. Here we show a case study where the linking coefficient is strikingly small (E = 2.1 x 10(-3) M(-1)) and its totally entropic nature is demonstrated.

J.Med.Chem. 2010 May; 53(10):4285-4289 doi:10.1021/jm901723z

Cross References
Database source Identifier Description
PubMed 20415416 JMCMAR
Biomolecule Structure Assembly Serial Assembly Type Conformational State Chains Ligands Atoms
3LKA/0 3LKA 0 monomer 0 1 7 1277