A geometry-based generic predictor for catalytic and allosteric sites

作者：Mitternacht Simon; Berezovsky Igor N^*

来源：Protein Engineering Design and Selection, 2011, 24(4): 405-409.

DOI：10.1093/protein/gzq115

• alignment
• amyloid
• computation
• matrix
• simulation

An important aspect of understanding protein allostery, and of artificial effector design, is the characterization and prediction of substrate- and effector-binding sites. To find binding sites in allosteric enzymes, many of which are oligomeric with allosteric sites at domain interfaces, we devise a local centrality measure for residue interaction graphs, which behaves well for both small/monomeric and large/multimeric proteins. The measure is purely structure based and has a clear geometrical interpretation and no free parameters. It is not biased towards typically catalytic residues, a property that is crucial when looking for non-catalytic effector sites, which are potent drug targets.

• 出版日期2011-4