Activation of Candida rugosa lipase at alkane–aqueous interfaces: A molecular dynamics study
- 作者：Jayasundar Jayant James ; Baddireddi Subadhra Lakshmi ; Aswin Sai Narain Seshasayee ; Pennathur Gautam
- 关键词：Molecular dynamics simulation ; Interfacial activation ; Hydrophobic effect ; Essential dynamics ; Alkane– ; aqueous interface ; Candida rugosa lipase
- 刊名：FEBS Letters
- 出版年：2007
- 期刊代码：70_00145793
- 类别：bio
- 出版时间：18 September 2007
- 卷：581
- 期：23
- 页码：4377-4383
- 文件大小：2598 K
摘要
The effect of solvent hydrophobicity on activation of Candida rugosa lipase (CRL) was investigated by performing molecular dynamics simulations for four nano seconds (ns). The closed/inactive conformer of CRL (PDB code 1TRH) was solvated in three alkane–aqueous environments. The alkanes aggregated in a predominantly aqueous environment and by 1 ns a stable spherical alkane–aqueous interface had formed. This led to the interfacial activation of CRL. On analyzing the simulated conformers with the closed conformer of CRL, the flap was found to have opened from a closed state by 7.7 Å, 10.2 Å, 13.1 Å at hexane–aqueous, octane–aqueous, and decane–aqueous interfaces. Further, essential dynamics analysis revealed that major anharmonic fluctuations were confined to residues 64–81, the flap of CRL.