NQ-Flipper：蛋白质晶体结构中天冬酰胺/谷氨酰胺酰胺旋转异构体的验证与校正
NQ-Flipper: validation and correction of asparagine/glutamine amide rotamers in protein crystal structures.
作者信息
Weichenberger Christian X, Sippl Manfred J
机构信息
Center of Applied Molecular Engineering, University of Salzburg, Jakob Haringerstrasse 5, 5020 Salzburg, Austria.
出版信息
Bioinformatics. 2006 Jun 1;22(11):1397-8. doi: 10.1093/bioinformatics/btl128. Epub 2006 Apr 4.
The error rate of asparagine (Asn) and glutamine (Gln) amide rotamers in protein crystal structures is in the order of 20% and as a consequence the current Protein Database (PDB) contains approximately half a million incorrect Asn and Gln side-chain rotamers. Here we present NQ-Flipper, a web service based on knowledge-based potentials of mean force to automatically detect and correct erroneous rotamers. We achieve excellent agreement with expert curated data.
蛋白质晶体结构中天冬酰胺（Asn）和谷氨酰胺（Gln）酰胺旋转异构体的错误率约为20%，因此当前的蛋白质数据库（PDB）中包含约50万个错误的Asn和Gln侧链旋转异构体。在此，我们展示了NQ-Flipper，这是一种基于知识平均力势的网络服务，用于自动检测和纠正错误的旋转异构体。我们与专家整理的数据达成了高度一致。
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