常见蛋白质翻译后修饰的精选旋转异构体库
A Curated Rotamer Library for Common Post-Translational Modifications of Proteins
AI总结：
本文基于RCSB PDB构建了常见翻译后修饰的精选侧链旋转异构体库，覆盖磷酸化、甲基化和乙酰化修饰，并在折叠蛋白结构预测及无序蛋白系综生成中验证其优于SIDEpro和Rosetta。
摘要：
蛋白质常见氨基酸的侧链旋转异构体库对于折叠蛋白结构测定以及生成固有无序蛋白（IDP）系综非常有用。然而，蛋白质功能的很大一部分是在翻译序列之外通过引入翻译后修饰（PTM）来调控的。在这项工作中，我们基于RCSB PDB数据库，为最常见的PTM提供了一套精选的侧链旋转异构体，包括磷酸化、甲基化和乙酰化侧链。我们的旋转异构体库在预测折叠蛋白中PTM的实验结构方面优于SIDEpro和Rosetta等现有方法。此外，我们展示了PTM库的完整应用：利用蒙特卡洛侧链熵（MCSCE）为折叠蛋白生成系综，并在IDPConformerGenerator中将MCSCE与局部无序区域采样算法相结合，用于具有固有无序区域的蛋白质。
英文摘要：
Sidechain rotamer libraries of the common amino acids of a protein are useful for folded protein structure determination and for generating ensembles of intrinsically disordered proteins (IDPs). However much of protein function is modulated beyond the translated sequence through thFiguree introduction of post-translational modifications (PTMs). In this work we have provided a curated set of side chain rotamers for the most common PTMs derived from the RCSB PDB database, including phosphorylated, methylated, and acetylated sidechains. Our rotamer libraries improve upon existing methods such as SIDEpro and Rosetta in predicting the experimental structures for PTMs in folded proteins. In addition, we showcase our PTM libraries in full use by generating ensembles with the Monte Carlo Side Chain Entropy (MCSCE) for folded proteins, and combining MCSCE with the Local Disordered Region Sampling algorithms within IDPConformerGenerator for proteins with intrinsically disordered regions.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
