The abundance of symmetrical oligomeric protein complexes participating in various bi- ological systems has not been matched by efforts from the research community of theoretical molecular modeling. Up to this point, only a handful of studies have been devoted to the structure prediction of symmetrical oligomers. While these studies emphasize docking algo- rithms focusing on structures conforming to certain type of symmetries, the prediction of symmetry has largely been overlooked. In responding to this issue, we proposed and im- plemented a framework for both symmetry and structure prediction of homotetramers that is built on developed algorithms. In particular, we adapted ITScorePP, a knowledge-based scoring function originally intended for assessment of protein-protein interactions, for sym- metry prediction. Based on the currently largest database of symmetrical homotetramers consisting of about 700 test cases in either rotational and dihedral symmetries, we measured a success rate of 80% for structure prediction and of 86% in symmetry prediction, hence, validated the extension of applications of ITScorePP to symmetrical homotetramers. With the ability of symmetry prediction, our framework is completely functional for symmetrical homotetrameric protein complex structure prediction with the minimum requirement of the structure of a subunit.

Docking-based symmetry prediction for homotetramers

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.