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首页> 外文期刊>Acta crystallographica. Section D, Structural biology. >Ligand fitting with CCP CCP 4
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Ligand fitting with CCP CCP 4

机译：配体拟合与中共共产党4

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摘要

Crystal structures of protein–ligand complexes are often used to infer biology and inform structure‐based drug discovery. Hence, it is important to build accurate, reliable models of ligands that give confidence in the interpretation of the respective protein–ligand complex. This paper discusses key stages in the ligand‐fitting process, including ligand binding‐site identification, ligand description and conformer generation, ligand fitting, refinement and subsequent validation. The CCP 4 suite contains a number of software tools that facilitate this task: AceDRG for the creation of ligand descriptions and conformers, Lidia and JLigand for two‐dimensional and three‐dimensional ligand editing and visual analysis, Coot for density interpretation, ligand fitting, analysis and validation, and REFMAC 5 for macromolecular refinement. In addition to recent advancements in automatic carbohydrate building in Coot ( LO / Carb ) and ligand‐validation tools ( FLEV ), the release of the CCP 4 i 2 GUI provides an integrated solution that streamlines the ligand‐fitting workflow, seamlessly passing results from one program to the next. The ligand‐fitting process is illustrated using instructive practical examples, including problematic cases such as post‐translational modifications, highlighting the need for careful analysis and rigorous validation.
机译：protein-ligand复合物的晶体结构经常用来推断生物学和通知结构为基础的药物发现。重要建立准确、可靠的模型配体,给的信心各自的protein-ligand解释复杂。配体量拟合过程,包括配体绑定网站应承担的识别、配位体描述配体配件,构象异构体的一代改进和后续验证。套件包含一个软件工具的数量促进这个任务:AceDRG创建的配体的描述和矫形器,莉迪亚和JLigand两维,三维配体编辑和视觉分析,傻瓜密度解释,配体,分析和验证,并为大分子REFMAC 5细化。自动碳水化合物在傻瓜(LO /碳水化合物)和配体检测验证工具(FLEV)释放中共4我2 GUI提供了一个集成解决方案,简化了配体还是合适的工作流,无缝地传递结果从一个项目到下一个。配体的装配过程使用有益的实例,包括有问题的情况下如帖子的转化修改,强调需要小心分析和严格的验证。

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