Recognizing metal and acid radical ion-binding sites by integrating ab initio modeling with template-based transferals.

ABSTRACT:

Motivation

More than half of proteins require binding of metal and acid radical ions for their structure and function. Identification of the ion-binding locations is important for understanding the biological functions of proteins. Due to the small size and high versatility of the metal and acid radical ions, however, computational prediction of their binding sites remains difficult.

Results

We proposed a new ligand-specific approach devoted to the binding site prediction of 13 metal ions (Zn²⁺, Cu²⁺, Fe²⁺, Fe³⁺, Ca²⁺, Mg²⁺, Mn²⁺, Na⁺, K⁺) and acid radical ion ligands (CO3^2-, NO2^-, SO4^2-, PO4^3-) that are most frequently seen in protei

SUBMITTER: Hu X 

PROVIDER: S-EPMC5079472 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature