作者
Marc F Lensink, Iain H Moal, Paul A Bates, Panagiotis L Kastritis, Adrien SJ Melquiond, Ezgi Karaca, Christophe Schmitz, Marc van Dijk, Alexandre MJJ Bonvin, Miriam Eisenstein, Brian Jiménez‐García, Solene Grosdidier, Albert Solernou, Laura Pérez‐Cano, Chiara Pallara, Juan Fernández‐Recio, Jianqing Xu, Pravin Muthu, Krishna Praneeth Kilambi, Jeffrey J Gray, Sergei Grudinin, Georgy Derevyanko, Julie C Mitchell, John Wieting, Eiji Kanamori, Yuko Tsuchiya, Yoichi Murakami, Joy Sarmiento, Daron M Standley, Matsuyuki Shirota, Kengo Kinoshita, Haruki Nakamura, Matthieu Chavent, David W Ritchie, Hahnbeom Park, Junsu Ko, Hasup Lee, Chaok Seok, Yang Shen, Dima Kozakov, Sandor Vajda, Petras J Kundrotas, Ilya A Vakser, Brian G Pierce, Howook Hwang, Thom Vreven, Zhiping Weng, Idit Buch, Efrat Farkash, Haim J Wolfson, Martin Zacharias, Sanbo Qin, Huan‐Xiang Zhou, Shen‐You Huang, Xiaoqin Zou, Justyna A Wojdyla, Colin Kleanthous, Shoshana J Wodak
发表日期
2014/4
期刊
Proteins: Structure, Function, and Bioinformatics
卷号
82
期号
4
页码范围
620-632
简介
We report the first assessment of blind predictions of water positions at protein–protein interfaces, performed as part of the critical assessment of predicted interactions (CAPRI) community‐wide experiment. Groups submitting docking predictions for the complex of the DNase domain of colicin E2 and Im2 immunity protein (CAPRI Target 47), were invited to predict the positions of interfacial water molecules using the method of their choice. The predictions—20 groups submitted a total of 195 models—were assessed by measuring the recall fraction of water‐mediated protein contacts. Of the 176 high‐ or medium‐quality docking models—a very good docking performance per se—only 44% had a recall fraction above 0.3, and a mere 6% above 0.5. The actual water positions were in general predicted to an accuracy level no better than 1.5 Å, and even in good models about half of the contacts represented false …
学术搜索中的文章
MF Lensink, IH Moal, PA Bates, PL Kastritis… - Proteins: Structure, Function, and Bioinformatics, 2014
