Experimental and computational insights into the conformations of tunicyclin E, a new cycloheptapeptide from Psammosilene tunicoides
Tian, Jun-Mian1; Ou-Yang, Si-Sheng2; Zhang, Xu3; Di, Ying-Tong4; Jiang, Hua-Liang2,5; Li, Hong-Lin5; Dai, Wei-Xing1; Chen, Ke-Yu1; Liu, Mai-Li3; Hao, Xiao-Jiang4; Shen, Yun-Heng1; Luo, Cheng2; Zhang, Wei-Dong1
Corresponding AuthorTian, JM (reprint author), Mil Med Coll 2, Sch Pharm, Dept Phytochem, 325 Guohe Rd, Shanghai 200433, Peoples R China, shenyunheng9217018@yahoo.com.cn ; cluo@mail.shcnc.ac.cn ; wdzhangy@hotmail.com
2012
Source PublicationRSC ADVANCES
ISSN2046-2069
Volume2Issue:3Pages:1126-1135
AbstractTunicyclin E (1), a new cyclic heptapeptide, cyclo(Pro(1)-Ser(2)-Trp(3)-Leu(4)-Val(5)-Gly(6)-Ser(7)), was isolated from the root of Psammosilene tunicoides. The presence of two sets of resonance signals in its NMR spectra (1a:1b, similar to 3 : 1 abundance) indicated that it has two conformations in solution, while only one conformation was found in its crystal state by X-ray diffraction. To explore the molecular basis of the two conformations of 1 in solution and their interconversion mechanism, X-ray diffraction, NMR experiments, and theoretical calculations were performed. The results disclosed that two conformers of 1 in solution were derived from the cis/trans isomers of the Ser(7)-Pro(1) peptide bond (1a, trans; 1b, cis). The fast interconversion of the two conformations in solution is explained by an intramolecular catalysis mechanism and solvent effects. Furthermore, the existence of several unusual pseudo turns characterized for the first time plays a key role for dominant trans conformation in solution.
KeywordHuman-induced Erosion Land Degradation Logistic Regression Natural Erosion Soil Conservation Policy Highlands Decision Ethiopia Behavior China Area Risk
Subject AreaChemistry, Multidisciplinary
DOI10.1039/c1ra00593f
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000299177000055
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.kib.ac.cn/handle/151853/10429
Collection植物化学与西部植物资源持续利用国家重点实验室
Affiliation1.Second Mil Med Univ, Sch Pharm, Dept Phytochem, Shanghai 200433, Peoples R China
2.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China
3.Chinese Acad Sci, Wuhan Inst Phys & Math, Sate Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China
4.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources W China, Kunming 650204, Peoples R China
5.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China
Recommended Citation
GB/T 7714
Tian, Jun-Mian,Ou-Yang, Si-Sheng,Zhang, Xu,et al. Experimental and computational insights into the conformations of tunicyclin E, a new cycloheptapeptide from Psammosilene tunicoides[J]. RSC ADVANCES,2012,2(3):1126-1135.
APA Tian, Jun-Mian.,Ou-Yang, Si-Sheng.,Zhang, Xu.,Di, Ying-Tong.,Jiang, Hua-Liang.,...&Zhang, Wei-Dong.(2012).Experimental and computational insights into the conformations of tunicyclin E, a new cycloheptapeptide from Psammosilene tunicoides.RSC ADVANCES,2(3),1126-1135.
MLA Tian, Jun-Mian,et al."Experimental and computational insights into the conformations of tunicyclin E, a new cycloheptapeptide from Psammosilene tunicoides".RSC ADVANCES 2.3(2012):1126-1135.
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