Co-Occurring Atomic Contacts for the Characterization of Protein Binding Hot Spots.

ABSTRACT: A binding hot spot is a small area at a protein-protein interface that can make significant contribution to binding free energy. This work investigates the substantial contribution made by some special co-occurring atomic contacts at a binding hot spot. A co-occurring atomic contact is a pair of atomic contacts that are close to each other with no more than three covalent-bond steps. We found that two kinds of co-occurring atomic contacts can play an important part in the accurate prediction of binding hot spot residues. One is the co-occurrence of two nearby hydrogen bonds. For example, mutations of any residue in a hydrogen bond network consisting of multiple co-occurring hydrogen bonds could disrupt the interaction considerably. The other kind of co-occurring atomic contact is the co-oc

SUBMITTER: Liu Q 

PROVIDER: S-EPMC4684219 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature