Dimitropoulos Dimitris, Ionides John, Henrick Kim
European Bioinformatics Institute, Hinxton, Cambridgeshire, United Kingdom.
Curr Protoc Bioinformatics. 2006 Oct;Chapter 14:14.3.1-14.3.21. doi: 10.1002/0471250953.bi1403s15.
The PDB ligand dictionary is the chemical reference database of all the small building block molecules (e.g., amino acids, nucleic acids, and bound ligands) in the Protein Data Bank (PDB) referenced by a distinct three-letter code identifier. Since PDB files have only three-dimensional coordinate data, the role of the dictionary that of a reference resource for the actual chemical properties of small molecules, shared consistently across all PDB entries. The ligand dictionary is maintained in all sites of the Worldwide Protein Data Bank (wwPDB), the Research Collaboratory for Structural Bioinformatics (RCSB) in U.S., the Macromolecular Structure Database (MSD) in Europe, and the Protein Data Bank in Japan (PDBj), and it is exchanged on a regular basis. The MSD group at the European BioInformatics Institute (EBI) extends the dictionary into the MSDchem ligand database, which utilizes chemo-informatics packages and incorporates additional curation work. MSDchem is publicly available on the Web through the MSDchem search system, the functionality of which is described in more detail in this unit.
PDB配体字典是蛋白质数据库(PDB)中所有小分子构建模块分子(如氨基酸、核酸和结合配体)的化学参考数据库,由独特的三字母代码标识符引用。由于PDB文件仅包含三维坐标数据,该字典的作用是作为小分子实际化学性质的参考资源,在所有PDB条目中保持一致。配体字典由全球蛋白质数据库(wwPDB)的所有站点维护,包括美国的结构生物信息学研究合作实验室(RCSB)、欧洲的大分子结构数据库(MSD)和日本的蛋白质数据库(PDBj),并定期进行交换。欧洲生物信息学研究所(EBI)的MSD小组将该字典扩展为MSDchem配体数据库,该数据库利用化学信息学软件包并纳入了额外的整理工作。MSDchem可通过MSDchem搜索系统在网上公开获取,本单元将更详细地描述其功能。