在细胞P450cam氧激活中Thr 252的作用
1Molecular Research Institute, Palo Alto, California 94304, USA.
Journal of the American Chemical Society
|December 28, 1994
概括
分子动力学模拟显示,细胞染色体P450cam中的Threonine 252 (T252) 具有动态作用. 这种残留物与甘氨酸248 (G248) 和氧气相互作用,稳定了酶-二氧化物复合体.
科学领域:
- 生物化学 生物化学
- 计算化学的计算化学
- 酶学 是一种酶学.
背景情况:
- 细胞染色体P450酶对于生物氧化反应至关重要.
- 了解氧气激活的机制是P450功能的关键.
- 野生类型的细胞染色体P450cam作为研究这些酶的模型系统.
研究的目的:
- 为了研究T252残留物与细胞染色体P450cam中的绑定二氧化物和邻近残留物的动态相互作用.
- 阐明T252在初始二氧化物结合复合物的稳定中的作用.
主要方法:
- 在野生类型细胞染色体P450cam.cam的铁氧二氧化物结合形式上进行分子动力学模拟.
- 分析T252,G248和结合的二氧化物分子之间的时间依赖相互作用.
主要成果:
- 观察到T252与G248和二氧化的末端氧的时间依赖的双模相互作用.
- T252和G248之间的键与T252-二氧化物相互作用具有"反相关性",键断裂和形成同时发生.
- 这些动态相互作用表明,T252在稳定二氧化物结合复合物方面发挥着作用.
结论:
- 这些发现支持T252在稳定细胞染色体P450cam的初始二氧化物结合复合物的作用.
- 这种T252的稳定可能促进了随后的化合物I的形成,这与实验数据相一致.
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