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Dependence of Kd on various single biophysical features.

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posted on 2014-10-16, 04:24 authored by Ariel Erijman, Eran Rosenthal, Julia M. Shifman

(A) Change in the accessible interface surface area (ASA); (B) ΔASA normalized to the total interface area; (C) percent of non-polar change in the accessible surface area; (D) the total number of interfacial H bonds, (E) the number of intermolecular interfacial H bonds, (F) the number of intra-molecular H bonds; (G) Van der Waals energy; (H) volume of cavities; (I) number of hotspots; (J) electrostatic columbic energy; (K) RMSD between bound and unbound structures for interface Cαs; (L) percentage of rotamers that do not change conformation upon binding. Each point represents one PDB file in the database and the line corresponds to a linear fit to all data points in the database.

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