The Cambridge Crystallographic Data Centre (CCDC), Cambridge, UK.
J Comput Aided Mol Des. 2012 Feb;26(2):169-83. doi: 10.1007/s10822-011-9538-6. Epub 2012 Jan 14.
The protein databank now contains the structures of over 11,000 ligands bound to proteins. These structures are invaluable in applied areas such as structure-based drug design, but are also the substrate for understanding the energetics of intermolecular interactions with proteins. Despite their obvious importance, the careful analysis of ligands bound to protein structures lags behind the analysis of the protein structures themselves. We present an analysis of the geometry of ligands bound to proteins and highlight the role of small molecule crystal structures in enabling molecular modellers to critically evaluate a ligand model's quality and investigate protein-induced strain.
蛋白质数据库现在包含了超过 11000 种与蛋白质结合的配体的结构。这些结构在基于结构的药物设计等应用领域非常有价值，但也是理解蛋白质分子间相互作用的能量学的基础。尽管它们非常重要，但对与蛋白质结构结合的配体的仔细分析落后于对蛋白质结构本身的分析。我们对与蛋白质结合的配体的几何形状进行了分析，并强调了小分子晶体结构在使分子建模人员能够批判性地评估配体模型的质量和研究蛋白质诱导的应变方面的作用。
