CAS OpenIR  > 中科院上海应用物理研究所2011-2020年
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
2011
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume115Issue:25Pages:12322
AbstractThe 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.
Indexed BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000291896000012
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/9466
Collection中科院上海应用物理研究所2011-2020年
Recommended Citation
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.
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