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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >PURY: a database of geometric restraints of hetero compounds for refinement in complexes with macromolecular structures.
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PURY: a database of geometric restraints of hetero compounds for refinement in complexes with macromolecular structures.

机译：普瑞:异性的几何约束数据库化合物复合物与细化大分子的结构。

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摘要

The number and variety of macromolecular structures in complex with ;hetero' ligands is growing. The need for rapid delivery of correct geometric parameters for their refinement, which is often crucial for understanding the biological relevance of the structure, is growing correspondingly. The current standard for describing protein structures is the Engh-Huber parameter set. It is an expert data set resulting from selection and analysis of the crystal structures gathered in the Cambridge Structural Database (CSD). Clearly, such a manual approach cannot be applied to the vast and ever-growing number of chemical compounds. Therefore, a database, named PURY, of geometric parameters of chemical compounds has been developed, together with a server that accesses it. PURY is a compilation of the whole CSD. It contains lists of atom classes and bonds connecting them, as well as angle, chirality, planarity and conformation parameters. The current compilation is based on CSD 5.28 and contains 1978 atom classes and 32,702 bonding, 237,068 angle, 201,860 dihedral and 64,193 improper geometric restraints. Analysis has confirmed that the restraints from the PURY database are suitable for use in macromolecular crystal structure refinement and should be of value to the crystallographic community. The database can be accessed through the web server http://pury.ijs.si/, which creates topology and parameter files from deposited coordinates in suitable forms for the refinement programs MAIN, CNS and REFMAC. In the near future, the server will move to the CSD website http://pury.ccdc.cam.ac.uk/.
机译：大分子的数量和种类结构复杂,异性恋的配体增长。几何参数的改进,这些改进往往是至关重要的对于理解生物吗结构的相关性,正在增长相应的。描述Engh-Huber蛋白质结构参数设置。从晶体的选择和分析结构聚集在剑桥的结构数据库(CSD)。不能应用于庞大且不断增长化合物的数量。数据库,名为普瑞的几何参数化合物已经被开发出来,在一起服务器访问它。编译整个CSD的。原子类和债券连接它们的角、手性、平面性构象参数。5.28基于CSD,包含1978个原子237068类和32702键,角度,201860二面角和64193不适当的几何限制。限制从普瑞数据库是合适的用于大分子晶体结构细化和应该的价值晶体的社区。通过web服务器创建拓扑和http://pury.ijs.si/从沉积坐标参数文件合适的改进计划的主要形式,中枢神经系统和REFMAC。将搬到南韩的网站http://pury.ccdc.cam.ac.uk/。

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