Status of GPCR modeling and docking as reflected by community-wide GPCR Dock 2010 assessment.
Status of GPCR modeling and docking as reflected by community-wide GPCR Dock 2010 assessment.
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DOI：
10.1016/j.str.2011.05.012
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发表时间：
2011-08-10
期刊：
影响因子：
5.7
通讯作者：
Nikiforovich, Gregory V.
中科院分区：
文献类型：
--
作者：
Kufareva, Irina;Rueda, Manuel;Katritch, Vsevolod;Stevens, Raymond C.;Abagyan, Ruben;Yoshikawa, Yasushi;Furuya, Toshio;Lee, Huisun;Roy, Ambrish;Grime, John;Rebehmed, Joseph;Zhang, Yang;Roumen, Luc;de Esch, Iwan J. P.;Leurs, Rob;de Graaf, Chris;Li, Youyong;Hou, Tingjun;Mysinger, Michael M.;Weiss, Dahlia R.;Irwin, John J.;Shoichet, Brian K.;McRobb, Fiona M.;Capuano, Ben;Crosby, Ian T.;Chalmers, David K.;Yuriev, Elizabeth;Wang, Qi;Mach, Robert H.;Reichert, David E.;Chuang, Gwo-Yu;Rognan, Didier;Simms, John;Sexton, Patrick;Wootten, Denise;Latek, Dorota;Ghoshdastider, Umesh;Filipek, Slawomir;Kirkpatrick, Andrea;Trzaskowski, Bartosz;Griffith, Adam;Kim, Soo-Kyung;Abrol, Ravinder;Goddard, William A., III;Vaidehi, Nagarajan;Lam, Alfonso;Bhattacharya, Supriyo;Li, Hubert;Balaraman, Gouthaman;Niesen, Michiel;Pal, Sandeep;Vorobjev, Yrii;Bakulina, Natalia;Solovyev, Victor;Beuming, Thijs;Costanzi, Stefano;Shi, Lei;Higgs, Chris;Salam, Noeris;Lupyan, Dmitry;Sherman, Woody;Ding, Feng;Kota, Pradeep;Ramachandran, Srinivas;Dokholyan, Nikolay V.;Carlsson, Jens;Coleman, Ryan G.;Fan, Hao;Schlessinger, Avner;Sali, Andrej;Tikhonova, Irina;Pogozheva, Irina;Lomize, Andrei;Hall, Nathan E.;Muddassar, Muhammad;Zhang, Yang;Pae, Ae Nim;Lee, Jooyoung;Lopez, Laura;Obiol-Pardo, Cristian;Selent, Jana;Mahboob, Sadia;Werner, Tim;Church, W. Bret;Brylinski, Michal;Ando, Tadashi;Guerler, Aysam;Zhou, Hongyi;Skolnick, Jeffrey;Xhaard, Henri;Jurkowski, Wiktor;Elofsson, Arne;Murad, Ahsan K.;Drwal, Malgorzata;Dupree, Tom B.;Griffith, Renate;Ostopovici-Halip, Liliana;Bologa, Cristian;Chen, K. M.;Sun, J.;Barth, Patrick;Yarov-Yarovoy, Vladimir;Baker, David;Vroling, Bas;Sanders, Marijn P. A.;Nabuurs, Sander B.;Nikiforovich, Gregory V.
进行社区范围的GPCR对接评估，以评估人类G蛋白偶联受体的分子建模和配体对接的状态。本轮评估是基于多巴胺D3和CXCR 4趋化因子受体结合小分子拮抗剂和CXCR 4与合成环肽的最新结构。35个小组在晶体学坐标发布之前提交了他们的受体-配体复合物结构预测。与密切相关的实验确定的同源模板，多巴胺D3受体，并与生化和QSAR数据的结合，现代计算技术预测复杂的细节与准确性接近实验。相比之下，具有较少表征的相互作用并且仅与已知GPCR结构具有远端同源性的CXCR 4复合物仍然非常具有挑战性。评估结果为建模和晶体学界在方法开发和目标选择方面提供了指导，以进一步扩大气相化学还原领域的结构覆盖范围。
The community-wide GPCR Dock assessment is conducted to evaluate the status of molecular modeling and ligand docking for human G-protein coupled receptors. The present round of the assessment was based on the recent structures of dopamine D3 and CXCR4 chemokine receptors bound to small molecule antagonists and CXCR4 with a synthetic cyclopeptide. Thirty five groups submitted their receptor-ligand complex structure predictions prior to the release of the crystallographic coordinates. With closely related experimentally determined homology templates, as for dopamine D3 receptor, and with incorporation of biochemical and QSAR data, modern computational techniques predicted complex details with accuracy approaching experimental. In contrast, CXCR4 complexes that had less characterized interactions and only distant homology to the known GPCR structures still remained very challenging. The assessment results provide guidance for modeling and crystallographic communities in method development and target selection for further expansion of the structural coverage of the GPCR universe.
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影响因子：
15
作者：
Bhattacharya, Supriyo;Vaidehi, Nagarajan
通讯作者：
Vaidehi, Nagarajan
影响因子：
3.5
作者：
Bottegoni, Giovanni;Kufareva, Irina;Abagyan, Ruben
通讯作者：
Abagyan, Ruben
影响因子：
5.6
作者：
ABAGYAN, R;TOTROV, M
通讯作者：
TOTROV, M
影响因子：
2.9
作者：
Chen, R;Li, L;Weng, ZP
通讯作者：
Weng, ZP
DOI：
10.1073/pnas.0808323106
发表时间：
2009-02-03
影响因子：
11.1
作者：
Barth, P.;Wallner, B.;Baker, D.
通讯作者：
Baker, D.