Lai Peter C, Crasto Chiquito J
Division of Research, Department of Genetics, University of Alabama at Birmingham Birmingham, AL, USA.
Front Genet. 2012 May 3;3:61. doi: 10.3389/fgene.2012.00061. eCollection 2012.
Olfactory receptors (ORs) are a type of GTP-binding protein-coupled receptor (GPCR). These receptors are responsible for mediating the sense of smell through their interaction with odor ligands. OR-odorant interactions marks the first step in the process that leads to olfaction. Computational studies on model OR structures can generate focused and novel hypotheses for further bench investigation by providing a view of these interactions at the molecular level beyond inferences that are drawn merely from static docking. Here we have shown the specific advantages of simulating the dynamic environment associated with OR-odorant interactions. We present a rigorous protocol which ranges from the creation of a computationally derived model of an olfactory receptor to simulating the interactions between an OR and an odorant molecule. Given the ubiquitous occurrence of GPCRs in the membranes of cells, we anticipate that our OR-developed methodology will serve as a model for the computational structural biology of all GPCRs.
嗅觉受体（ORs）是一种GTP结合蛋白偶联受体（GPCR）。这些受体通过与气味配体相互作用来介导嗅觉。OR与气味剂的相互作用是导致嗅觉过程的第一步。对模型OR结构的计算研究可以通过在分子水平上提供这些相互作用的视图，而不仅仅是从静态对接得出的推断，从而产生有针对性的新颖假设，以供进一步的实验研究。在这里，我们展示了模拟与OR-气味剂相互作用相关的动态环境的具体优势。我们提出了一个严格的方案，其范围从创建嗅觉受体的计算衍生模型到模拟OR与气味剂分子之间的相互作用。鉴于GPCR在细胞膜中普遍存在，我们预计我们开发的OR方法将成为所有GPCR计算结构生物学的模型。
