Cargando…
Dynamic Scenario of Membrane Binding Process of Kalata B1
Kalata B1 (kB1), a cyclotide that has been used in medical applications, displays cytotoxicity related to membrane binding and oligomerization. Our molecular dynamics simulation results demonstrate that Trp19 in loop 5 of both monomeric and tetrameric kB1 is a key residue for initial anchoring in th...
Autores principales: | , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Public Library of Science
2014
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4256454/ https://www.ncbi.nlm.nih.gov/pubmed/25473840 http://dx.doi.org/10.1371/journal.pone.0114473 |
_version_ | 1782347587188162560 |
---|---|
author | Nawae, Wanapinun Hannongbua, Supa Ruengjitchatchawalya, Marasri |
author_facet | Nawae, Wanapinun Hannongbua, Supa Ruengjitchatchawalya, Marasri |
author_sort | Nawae, Wanapinun |
collection | PubMed |
description | Kalata B1 (kB1), a cyclotide that has been used in medical applications, displays cytotoxicity related to membrane binding and oligomerization. Our molecular dynamics simulation results demonstrate that Trp19 in loop 5 of both monomeric and tetrameric kB1 is a key residue for initial anchoring in the membrane binding process. This residue also facilitates the formation of kB1 tetramers. Additionally, we elucidate that kB1 preferentially binds to the membrane interfacial zone and is unable to penetrate into the membrane. In particular, significant roles of amino acid residues in loop 5 and loop 6 on the localization of kB1 to this membrane-water interface zone are found. This study reveals the roles of amino acid residues in the bioactivity of kB1, which is information that can be useful for designing new therapeutic cyclotides with less toxicity. |
format | Online Article Text |
id | pubmed-4256454 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | Public Library of Science |
record_format | MEDLINE/PubMed |
spelling | pubmed-42564542014-12-11 Dynamic Scenario of Membrane Binding Process of Kalata B1 Nawae, Wanapinun Hannongbua, Supa Ruengjitchatchawalya, Marasri PLoS One Research Article Kalata B1 (kB1), a cyclotide that has been used in medical applications, displays cytotoxicity related to membrane binding and oligomerization. Our molecular dynamics simulation results demonstrate that Trp19 in loop 5 of both monomeric and tetrameric kB1 is a key residue for initial anchoring in the membrane binding process. This residue also facilitates the formation of kB1 tetramers. Additionally, we elucidate that kB1 preferentially binds to the membrane interfacial zone and is unable to penetrate into the membrane. In particular, significant roles of amino acid residues in loop 5 and loop 6 on the localization of kB1 to this membrane-water interface zone are found. This study reveals the roles of amino acid residues in the bioactivity of kB1, which is information that can be useful for designing new therapeutic cyclotides with less toxicity. Public Library of Science 2014-12-04 /pmc/articles/PMC4256454/ /pubmed/25473840 http://dx.doi.org/10.1371/journal.pone.0114473 Text en © 2014 Nawae et al http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly credited. |
spellingShingle | Research Article Nawae, Wanapinun Hannongbua, Supa Ruengjitchatchawalya, Marasri Dynamic Scenario of Membrane Binding Process of Kalata B1 |
title | Dynamic Scenario of Membrane Binding Process of Kalata B1 |
title_full | Dynamic Scenario of Membrane Binding Process of Kalata B1 |
title_fullStr | Dynamic Scenario of Membrane Binding Process of Kalata B1 |
title_full_unstemmed | Dynamic Scenario of Membrane Binding Process of Kalata B1 |
title_short | Dynamic Scenario of Membrane Binding Process of Kalata B1 |
title_sort | dynamic scenario of membrane binding process of kalata b1 |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4256454/ https://www.ncbi.nlm.nih.gov/pubmed/25473840 http://dx.doi.org/10.1371/journal.pone.0114473 |
work_keys_str_mv | AT nawaewanapinun dynamicscenarioofmembranebindingprocessofkalatab1 AT hannongbuasupa dynamicscenarioofmembranebindingprocessofkalatab1 AT ruengjitchatchawalyamarasri dynamicscenarioofmembranebindingprocessofkalatab1 |