Kincore:一个用于蛋白质激酶及其抑制剂的结构分类的网络资源。
Kincore: a web resource for structural classification of protein kinases and their inhibitors.
机构信息
Institute for Cancer Research, Fox Chase Cancer Center, Philadelphia, PA 19148, USA.
出版信息
Nucleic Acids Res. 2022 Jan 7;50(D1):D654-D664. doi: 10.1093/nar/gkab920.
The active form of kinases is shared across different family members, as are several commonly observed inactive forms. We previously performed a clustering of the conformation of the activation loop of all protein kinase structures in the Protein Data Bank (PDB) into eight classes based on the dihedral angles that place the Phe side chain of the DFG motif at the N-terminus of the activation loop. Our clusters are strongly associated with the placement of the activation loop, the C-helix, and other structural elements of kinases. We present Kincore, a web resource providing access to our conformational assignments for kinase structures in the PDB. While other available databases provide conformational states or drug type but not both, KinCore includes the conformational state and the inhibitor type (Type 1, 1.5, 2, 3, allosteric) for each kinase chain. The user can query and browse the database using these attributes or determine the conformational labels of a kinase structure using the web server or a standalone program. The database and labeled structure files can be downloaded from the server. Kincore will help in understanding the conformational dynamics of these proteins and guide development of inhibitors targeting specific states. Kincore is available at http://dunbrack.fccc.edu/kincore.
激酶的活性形式在不同的家族成员中是共享的,几种常见的非活性形式也是如此。我们之前根据将 DFG 基序的 Phe 侧链放置在激活环 N 端的二面角,将蛋白激酶结构的所有蛋白激酶结构在蛋白质数据库(PDB)中的激活环构象聚类成八个类别。我们的聚类与激活环、C 螺旋和其他激酶结构元件的位置密切相关。我们展示了 Kincore,这是一个提供对 PDB 中激酶结构构象分配的网络资源。虽然其他可用的数据库提供构象状态或药物类型,但不是两者都提供,KinCore 为每个激酶链都包括构象状态和抑制剂类型(1 型、1.5 型、2 型、3 型、别构)。用户可以使用这些属性查询和浏览数据库,或使用网络服务器或独立程序确定激酶结构的构象标签。数据库和标记结构文件可以从服务器下载。Kincore 可用于理解这些蛋白质的构象动力学,并指导针对特定状态的抑制剂的开发。Kincore 可在 http://dunbrack.fccc.edu/kincore 上获取。