Software for the use of protein fragment recombination and regression in protein structure determination and design

Abstract

Recombination of protein structural fragments, in combination with regression-based scoring schemes, provides an alternative to existing iterative strategies for conducting a search over protein conformations. We developed software to define astronomically large combinatorial protein conformation search spaces, and to efficiently search those spaces. We demonstrate that such methods may be applicable to the structure prediction of cytochrome P450 chimeras. More generally, we demonstrate that such methods can be used to produce high-quality protein structural models given only low-resolution X-ray diffraction data.