title: Dynamic scenario of membrane binding process of kalata b1.
abstract: 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.
authors.affiliation: Biological Engineering Program, Faculty of Engineering, King Mongkut's University of Technology Thonburi, Thung Khru, Bangkok, Thailand.
authors.forename: Wanapinun
authors.initials: W
authors.lastname: Nawae
authors.affiliation: Department of Chemistry, Faculty of Science, Kasetsart University, Chatuchak, Bangkok, Thailand.
authors.forename: Supa
authors.initials: S
authors.lastname: Hannongbua
authors.affiliation: Bioinformatics and Systems Biology program, King Mongkut's University of Technology Thonburi (Bang Khun Thian), Bang Khun Thian, Bangkok, Thailand; Biotechnology Program, School of Bioresources and Technology, King Mongkut's University of Technology Thonburi (Bang Khun Thian), Bang Khun Thian, Bangkok, Thailand.
authors.forename: Marasri
authors.initials: M
authors.lastname: Ruengjitchatchawalya
mesh_terms: D002462:Cell Membrane / Q000737:chemistry*; D047169:Cyclotides / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D032067:Oldenlandia; D010940:Plant Proteins / Q000737:chemistry*; D011485:Protein Binding; D054730:Protein Interaction Domains and Motifs; D020836:Protein Structure, Quaternary
chemical_list: D047169:Cyclotides; D010940:Plant Proteins; C091930:kalata B1