Carbon Nanotube Wins the Competitive Binding over Proline-Rich Motif Ligand on SH3 Domain

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	Carbon Nanotube Wins the Competitive Binding over Proline-Rich Motif Ligand on SH3 Domain
	Zuo, Guanghong ; Gu, Wei ; Fang, Haiping（方海平） ; Zhou, Ruhong
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2011
卷号	115 期号:25 页码:12322
ISSN号	1932-7447
英文摘要	The binding competition between a proline-rich motif (PRM) ligand and a hydrophobic nanoparticle, the single-wall carbon nanotube (SWCNT), at the binding pocket of SH3 domain, has been investigated by molecular dynamics simulations. It is found that the SWCNT has a very high probability of occupying the binding pocket of the SH3 domain, which prevents the PRM ligand from binding to the pocket. The binding free energy landscapes show that the SWCNT has similar to 0.6 kcal/mol stronger binding affinity than the ligand in the three-way binding competition (SWCNT + ligand + protein). The potent binding affinity between the SWCNT and the SH3 domain is shown to be mainly from the pi-pi stacking interactions between the CNT and aromatic residues in the binding pocket. Our findings show that the existence of hydrophobic particles can greatly reduce the possibility of the regular binding of the ligand with the target protein, suggesting potential toxicity to proteins by hydrophobic nanoscale particles.
收录类别	SCI
语种	英语
WOS记录号	WOS:000291896000012
公开日期	2012-07-04
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/9466]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Zuo, Guanghong,Gu, Wei,Fang, Haiping,et al. Carbon Nanotube Wins the Competitive Binding over Proline-Rich Motif Ligand on SH3 Domain[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2011,115(25):12322.
APA	Zuo, Guanghong,Gu, Wei,Fang, Haiping,&Zhou, Ruhong.(2011).Carbon Nanotube Wins the Competitive Binding over Proline-Rich Motif Ligand on SH3 Domain.JOURNAL OF PHYSICAL CHEMISTRY C,115(25),12322.
MLA	Zuo, Guanghong,et al."Carbon Nanotube Wins the Competitive Binding over Proline-Rich Motif Ligand on SH3 Domain".JOURNAL OF PHYSICAL CHEMISTRY C 115.25(2011):12322.