Exploring the selectivity of inhibitor complexes with Bcl-2 and Bcl-XL: A molecular dynamics simulation approach

Naoki Wakui; Ryunosuke Yoshino; Nobuaki Yasuo; Masahito Ohue; Masakazu Sekijima

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Exploring the selectivity of inhibitor complexes with Bcl-2 and Bcl-XL: A molecular dynamics simulation approach

机译：用Bcl-2和Bcl-XL探索抑制剂复合物的选择性：分子动力学模拟方法

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?We conducted MD simulations of Bcl-2 and Bcl-XL proteins with their selective inhibitors.

?ASP103 of Bcl-2 was a key residue and that hydrogen bonding conferred the Bcl-2 specificity.

?PHE105, SER106, and LEU108 in the loose α-helix 3 conferred Bcl-XL specificity.

Abstract

B-cell lymphoma 2 (Bcl-2) family proteins are potential drug targets in cancer and have a relatively flat and flexible binding site. ABT-199 is one of the most promising selective Bcl-2 inhibitors, and A-1155463 selectively inhibits Bcl-XL. Although the amino acid sequences of the binding sites of these two inhibitors are similar, the inhibitors selectively bind the target protein. In order to de

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？我们用其选择性抑制剂进行了MD模拟Bcl-2和Bcl-XL蛋白。

？ Bcl-2的Asp103是一个钥匙残留物，那么垃圾n键合赋予Bcl-2特异性。

？ PHE105，SER106和LEU108在松散的α-Helix 3中赋予Bcl-XL特异性。

抽象

b细胞淋巴瘤2（bcl-2）家庭蛋白是癌症中的潜在药物靶标，具有相对平坦和柔性的结合位点。 ABT-199是最有前途的选择性Bcl-2抑制剂之一，A-1155463选择性地抑制Bcl-XL。尽管这两种抑制剂的结合位点的氨基酸序列类似，但抑制剂选择性地结合靶蛋白。为了de

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来源
《Journal of molecular graphics & modelling》 |2018年第2018期|共9页
作者
Naoki Wakui; Ryunosuke Yoshino; Nobuaki Yasuo; Masahito Ohue; Masakazu Sekijima;
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作者单位

Department of Computer Science School of Computing Tokyo Institute of Technology;

Education Academy of Computational Life Sciences Tokyo Institute of Technology;

Department of Computer Science School of Computing Tokyo Institute of Technology;

Department of Computer Science School of Computing Tokyo Institute of Technology;

Department of Computer Science School of Computing Tokyo Institute of Technology;

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原文格式 PDF
正文语种 eng
中图分类分子生物学;计算技术、计算机技术;
关键词
Bcl-2 family; Bcl-2; Bcl-XL; Selective inhibitors; Molecular dynamics;

机译：BCL-2家族;BCL-2;BCL-XL;选择性抑制剂;分子动力学;

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Exploring the selectivity of inhibitor complexes with Bcl-2 and Bcl-XL: A molecular dynamics simulation approach

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