Kinase Atlas: Druggability Analysis of Potential Allosteric Sites in Kinases.
Kinase Atlas: Druggability Analysis of Potential Allosteric Sites in Kinases.
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DOI：
10.1021/acs.jmedchem.9b00089
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发表时间：
2019-06
影响因子：
7.3
通讯作者：
C. Yueh;J. Rettenmaier;B. Xia;D. Hall;Andrey Alekseenko;Kathryn A. Porter;Krister J. Barkovich;G. Keserű;A. Whitty;J. Wells;S. Vajda;D. Kozakov
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文献类型：
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作者：
C. Yueh;J. Rettenmaier;B. Xia;D. Hall;Andrey Alekseenko;Kathryn A. Porter;Krister J. Barkovich;G. Keserű;A. Whitty;J. Wells;S. Vajda;D. Kozakov
制药行业已经追求了20多年的激酶对激酶的抑制作用。虽然在5'-三磷酸腺苷的结合位点或附近结合II型和III型抑制剂的位置的位置已很好地定义对于IV型抑制剂。激酶地图集是一个系统的结合热点集合，位于4910个结构中的十个位置，可在蛋白质数据库中提供376个不同的激酶。热点是通过FTMAP识别的，FTMAP是实验片段筛选的计算类似物。激酶图集的用户（https://kinase-atlas.bu.edu）可以查看特定激酶的所有结构的摘要结果，例如存在哪些绑定站点以及它们的可吸毒方式，或者他们可能会查看热点信息以查看热点信息的热点信息。特定的激酶结构。
The inhibition of kinases has been pursued by the pharmaceutical industry for over 20 years. While the locations of the sites that bind type II and III inhibitors at or near the adenosine 5'-triphosphate binding sites are well defined, the literature describes 10 different regions that were reported as regulatory hot spots in some kinases and thus are potential target sites for type IV inhibitors. Kinase Atlas is a systematic collection of binding hot spots located at the above ten sites in 4910 structures of 376 distinct kinases available in the Protein Data Bank. The hot spots are identified by FTMap, a computational analogue of experimental fragment screening. Users of Kinase Atlas ( https://kinase-atlas.bu.edu ) may view summarized results for all structures of a particular kinase, such as which binding sites are present and how druggable they are, or they may view hot spot information for a particular kinase structure of interest.