CheckMyMetal: a macromolecular metal-binding validation tool.
CheckMyMetal: a macromolecular metal-binding validation tool.
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DOI：
10.1107/s2059798317001061
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发表时间：
2017-03-01
期刊：
影响因子：
--
通讯作者：
Minor W
中科院分区：
文献类型：
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作者：
Zheng H;Cooper DR;Porebski PJ;Shabalin IG;Handing KB;Minor W
描述了金属站点验证工具CheckMyMetal，并提供了示例。金属在许多生物过程中是必不可少的，在蛋白质数据库（PDB）中，金属离子在大约40%的大分子结构中被建模。然而，这些结构的一个显着的部分包含不良建模的金属结合位点。CheckMyMetal（CMM）是一个易于使用的大分子金属结合位点验证服务器，可在http://csgid.org/csgid/metal_sites上免费获得。CMM服务器可以检测不正确的金属分配以及金属结合部位中的几何和其他不规则性。在大分子金属网站建模和验证的指导方针说明了几个实际的例子，按金属的类型分组。这些例子向CMM用户（和晶体学家）展示了他们在特定金属离子建模过程中可能遇到的问题。
The metal-site validation tool CheckMyMetal is described, with examples to follow. Metals are essential in many biological processes, and metal ions are modeled in roughly 40% of the macromolecular structures in the Protein Data Bank (PDB). However, a significant fraction of these structures contain poorly modeled metal-binding sites. CheckMyMetal (CMM) is an easy-to-use metal-binding site validation server for macromolecules that is freely available at http://csgid.org/csgid/metal_sites. The CMM server can detect incorrect metal assignments as well as geometrical and other irregularities in the metal-binding sites. Guidelines for metal-site modeling and validation in macromolecules are illustrated by several practical examples grouped by the type of metal. These examples show CMM users (and crystallographers in general) problems they may encounter during the modeling of a specific metal ion.