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G蛋白偶联受体对特殊结构的识别。

Recognition of privileged structures by G-protein coupled receptors.

作者信息

Bondensgaard Kent, Ankersen Michael, Thøgersen Henning, Hansen Birgit S, Wulff Birgitte S, Bywater Robert P

机构信息

Protein Engineering, Medicinal Chemistry, and Discovery Biology, Novo Nordisk A/S, Novo Nordisk Park, DK-2760 Måløv, Denmark.

出版信息

J Med Chem. 2004 Feb 12;47(4):888-99. doi: 10.1021/jm0309452.

Abstract

Privileged structures are ligand substructures that are widely used to generate high-affinity ligands for more than one type of receptor. To explain this, we surmised that there must be some common feature in the target proteins. For a set of class A GPCRs, we found a good correlation between conservation patterns of residues in the ligand binding pocket and the privileged structure fragments in class A GPCR ligands. A major part of interior surface of the common ligand binding pocket of class A receptors, identified in many GPCRs, is lined with variable residues that are responsible for selectivity in ligand recognition, while other regions, typically located deeper into the binding pocket, are more conserved and retain a predominantly hydrophobic and aromatic character. The latter is reflected in the chemical nature of most GPCR privileged structures and is proposed to be the common feature that is recognized by the privileged structures. Further, we find that this subpocket is conserved even in distant orthologs within the class A family. Three pairs of ligands recognizing widely different receptor types were docked into receptor models of their target receptors utilizing available structure- activity relationships and mutagenesis data. For each pair of ligands, the ligand-receptor complexes reveal that the nature of the privileged structure binding pocket is conserved between the two complexes, in support of our hypothesis. Only part of the privileged structures can be accommodated within the conserved subpocket. Some contacts are established between the privileged structure and the nonconserved parts of the binding pocket. This implies that any one particular privileged structure can target only a subset of receptors, those complementary to the full privileged structure. Our hypothesis leads to a valuable novelty in that ligand libraries can be designed without any foreknowledge of the structure of the endogenous ligand, which in turn means that even orphan receptors can in principle now be addressed as potential drug targets.

摘要

特权结构是广泛用于为多种类型受体生成高亲和力配体的配体亚结构。为了解释这一点,我们推测目标蛋白中一定存在一些共同特征。对于一组A类G蛋白偶联受体(GPCRs),我们发现配体结合口袋中残基的保守模式与A类GPCR配体中的特权结构片段之间存在良好的相关性。在许多GPCR中鉴定出的A类受体共同配体结合口袋的内表面主要部分由负责配体识别选择性的可变残基构成,而其他区域,通常位于结合口袋更深的位置,更保守且主要保留疏水和芳香特性。后者反映在大多数GPCR特权结构的化学性质中,并被认为是特权结构所识别的共同特征。此外,我们发现即使在A类家族中距离较远的直系同源物中,这个亚口袋也是保守的。利用现有的构效关系和诱变数据,将三对识别广泛不同受体类型的配体对接至其靶受体的受体模型中。对于每对配体,配体 - 受体复合物表明特权结构结合口袋的性质在两个复合物之间是保守的,这支持了我们的假设。只有部分特权结构能够容纳在保守的亚口袋内。特权结构与结合口袋的非保守部分之间建立了一些接触。这意味着任何一个特定的特权结构只能靶向受体的一个子集,即那些与完整特权结构互补的受体。我们的假设带来了一个有价值的新颖之处,即可以在不预先了解内源性配体结构的情况下设计配体库,这反过来意味着现在原则上甚至孤儿受体也可以作为潜在的药物靶点来研究。

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