首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >Assessment of the putative binding conformation of a pyrazolopyridine class of inhibitors of MAPKAPK2 using computational studies.
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Assessment of the putative binding conformation of a pyrazolopyridine class of inhibitors of MAPKAPK2 using computational studies.

机译:使用计算研究评估MAPKAPK2吡唑吡啶类抑制剂的推定结合构象。

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The Ser/Thr protein kinase MAPKAP kinase2 (MAPKAPK2 or MK2) plays an important role in inflammation. A comparison of several crystal structures of MK2 shows that differences in active and inactive conformations result in large part from structural variations within the conformations of the glycine rich loop (p-loop) regions. We propose the most preferred binding conformation of two classes of MK2 inhibitors and suggest plausible critical interactions with active site residues. The predicted binding conformations of the two classes of MK2 inhibitors depend upon their orientation in the active site and activities were well correlated with the sum of D and G scores. A qualitative relationship between the sum of D and G scores and the measured activities can be demonstrated.
机译:Ser / Thr蛋白激酶MapKap Kinase2(MapKapk2或MK2)在炎症中起重要作用。 MK2的几种晶体结构的比较表明,活性和无活性构象的差异导致甘氨酸富环(P环)区域的构象内的结构变化的大部分。 我们提出了两类MK2抑制剂的最优选结合构象,并表明了与活性位点残留物的合理关键相互作用。 两类MK2抑制剂的预测结合构象取决于它们在活性位点中的取向,并且活动与D和G分数的总和良好相关。 可以证明D和G分数和测量活动之间的定性关系。

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