A holistic molecular docking approach for predicting protein-protein complex structure  

作　　者：GONG XinQi LIU Bin CHANG Shan LI ChunHua CHEN WeiZu WANG CunXin 

机构地区：[1]College of Life Science and Bioengineering,Beijing University of Technology,Beijing 100124,China

出　　处：《Science China(Life Sciences)》2010年第9期1152-1161,共10页中国科学(生命科学英文版)

基　　金：supported by grants from the National Natural Science Foundation of China (Grant Nos. 10974008 and 20773006);the Specialized Research Fund for the Doctoral Program of Higher Education (Grant No. 200800050003);the National Basic Research Program of China (Grant No. 2009CB930200);the Beijing Natural Science Foundation (Grant No. 4102006)

摘　　要：A holistic protein-protein molecular docking approach,HoDock,was established,composed of such steps as binding site prediction,initial complex structure sampling,refined complex structure sampling,structure clustering,scoring and final structure selection.This article explains the detailed steps and applications for CAPRI Target 39.The CAPRI result showed that three predicted binding site residues,A191HIS,B512ARG and B531ARG,were correct,and there were five submitted structures with a high fraction of correct receptor-ligand interface residues,indicating that this docking approach may improve prediction accuracy for protein-protein complex structures.A holistic protein-protein molecular docking approach,HoDock,was established,composed of such steps as binding site prediction,initial complex structure sampling,refined complex structure sampling,structure clustering,scoring and final structure selection.This article explains the detailed steps and applications for CAPRI Target 39.The CAPRI result showed that three predicted binding site residues,A191HIS,B512ARG and B531ARG,were correct,and there were five submitted structures with a high fraction of correct receptor-ligand interface residues,indicating that this docking approach may improve prediction accuracy for protein-protein complex structures.

关 键 词：PROTEIN-PROTEIN complex structure prediction BINDING SITE molecular DOCKING CAPRI 

分 类 号：Q51[生物学—生物化学]