Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008

作     者：Michino, Mayako Abola, Enrique Brooks, Charles L., III Dixon, J. Scott Moult, John Stevens, Raymond C. Olson, Arthur Jurkowski, Wiktor Elofsson, Arne Filipek, Slawomir Pogozheva, Irina Lomize, Andrei Maigret, Bernard Horst, Jeremy Bernard, Brady Iyer, Shyamala Samudrala, Ram Roy, Ambrish Zhang, Yang Sezerman, Osman Ugur Nikiforovich, Gregory V. Taylor, Christina M. Costanzi, Stefano Vorobjev, Y. Bakulina, N. Solovyev, V. Kanou, Kazuhiko Takaya, Daisuke Terashi, Genki Takeda-Shitaka, Mayuko Umeyama, Hideaki Goddard, William A., III Li, Youyong Kim, Soo-Kyung Trzaskowski, Bartosz Abrol, Ravinder Griffith, Adam Katritch, Vsevolod Rueda, Manuel Davis, Ian Barth, Patrick Baker, David Feig, Michael Brylinski, Michal Zhou, Hongyi Lee, Seung Yup Skolnick, Jeffrey Ostopovici-Halip, Liliana Bologa, Cristian Lam, Polo Abagyan, Ruben Dawson, Eric S. Kaufmann, Kristian Woetzel, Nils Meiler, Jens Ding, Feng Serohijos, Adrian Yin, Shuangye Dokholyan, Nikolay V. Rodriguez, David Gutierrez-de-Teran, Hugo Xhaard, Henri 

作者机构：Scripps Res Inst Dept Mol Biol 10666 N Torrey Pines Rd La Jolla CA 92037 USA Scripps Res Inst Dept Chem La Jolla CA 92037 USA Univ Michigan Dept Chem Ann Arbor MI 48109 USA Univ Michigan Biophys Program Ann Arbor MI 48109 USA Daylight Chem Informat Syst Inc Aliso Viejo CA 92656 USA Univ Maryland Inst Biotechnol Ctr Adv Res Biotechnol Rockville MD 20850 USA Stockholm Univ Ctr Biomembrane Res Dept Biochem & Biophys S-10691 Stockholm Sweden Int Inst Mol & Cell Biol Lab Biomodelling Warsaw Poland Univ Michigan Peptide Synth & Mol Recognit Lab Ann Arbor MI 48109 USA Nancy Univ LORIA Orpailleur Team Nancy France Univ Washington Computat Biol Grp Seattle WA 98195 USA Univ Kansas Dept Mol Biosci Ctr Bioinformat Lawrence KS 66045 USA Sabanci Univ Biol Sci & Bioengn Istanbul Turkey MolLife Design LLC St Louis MO USA Washington Univ Dept Biochem & Mol Biophys St Louis MO 63130 USA NIH Lab Biol Modeling NIDDKD Bethesda MD 20892 USA Univ London Royal Holloway Dept Comp Sci London TW20 0EX England Softberry Inc Mt Kisco NY 10549 USA Kitasato Univ Sch Pharm Tokyo 1088641 Japan RIKEN Syst & Struct Biol Ctr Yokohama Kanagawa 2300045 Japan CALTECH Mat & Proc Simulat Ctr Pasadena CA 91125 USA Molsoft LLC San Diego CA USA Univ Washington Dept Biochem Seattle WA 98195 USA Michigan State Univ Dept Biochem & Mol Biol E Lansing MI 48824 USA Georgia Inst Technol Ctr Study Syst Biol Atlanta GA 30332 USA Univ New Mexico Div Biocomp Albuquerque NM 87131 USA Vanderbilt Univ Ctr Struct Biol Nashville TN 37235 USA Univ N Carolina Dept Biochem & Biophys Chapel Hill NC USA Complejo Hosp Univ Santiago de Compostela Fdn Publ Galega Med Xen Santiago De Compostela Spain Univ Helsinki Fac Pharm Ctr Drug Res FIN-00014 Helsinki Finland 

出 版 物：《NATURE REVIEWS DRUG DISCOVERY》 (自然评论：药物发现)

年 卷 期：2009年第8卷第6期

页      面：455-463页

核心收录：

学科分类：1007[医学-药学(可授医学、理学学位)] 0836[工学-生物工程] 10[医学] 

基　　金：Protein Structure Initiative [U54 GM074961] NIH [P50 GM073197] Multiscale Modeling Tools for Structural Biology NCRR [P41 RR012255] 

主　　题：CRYSTALS G proteins LIGANDS (Biochemistry) ADENOSINE BIOCHEMISTRY SULFIDES 

摘      要：Recent breakthroughs in the determination of the crystal structures of G protein-coupled receptors (GPCRs) have provided new opportunities for structure-based drug design strategies targeting this protein family. With the aim of evaluating the current status of GPCR structure prediction and ligand docking, a community-wide, blind prediction assessment - GPCR Dock 2008 - was conducted in coordination with the publication of the crystal structure of the human adenosine A(2A) receptor bound to the ligand ZM241385. Twenty-nine groups submitted 206 structural models before the release of the experimental structure, which were evaluated for the accuracy of the ligand binding mode and the overall receptor model compared with the crystal structure. This analysis highlights important aspects for success and future development, such as accurate modelling of structurally divergent regions and use of additional biochemical insight such as disulphide bridges in the extracellular loops.