title: Simulating the interactions of toxins with K+ channels.
abstract: Toxins have been important tools to characterize the structures and functions of K+ channels in recent years due to their unique blockage of the K+ current and other physiological functions to the K+ channels, especially the voltage-gated K+ channels. Knowledge of the interacting surfaces between the toxins and the channels has been accumulated both from biological explorations and theoretical simulations. It has been found that the electrostatic potentials act as the driving force for the recognition of the toxins with the channels, and the orientation of the toxins over the channels follows the direction of the dipole moment. The binding site is composed most of the conservative residues of the negatively charged rings of Asp/Glu and residues around the edge of the central pore. The selectivity mainly comes from the type and distribution of the positive charged residues, and the whole topologies of the toxins. Based on the molecular determinants of the complex formation, and taking advantage of the structure-based methodologies of molecular design, it is hopefully to develop new generation of lead compounds specifically binding with subtypes of K+ channels.
authors.affiliation: Center for Drug Discovery and Design, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, PR China.
authors.forename: Xiaoqin
authors.initials: X
authors.lastname: Huang
authors.forename: Hong
authors.initials: H
authors.lastname: Liu
authors.forename: Meng
authors.initials: M
authors.lastname: Cui
authors.forename: Wei
authors.initials: W
authors.lastname: Fu
authors.forename: Kunqian
authors.initials: K
authors.lastname: Yu
authors.forename: Kaixian
authors.initials: K
authors.lastname: Chen
authors.forename: Xiaomin
authors.initials: X
authors.lastname: Luo
authors.forename: Jianhua
authors.initials: J
authors.lastname: Shen
authors.forename: Hualiang
authors.initials: H
authors.lastname: Jiang
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015221:Potassium Channels / Q000737:chemistry* / Q000187:drug effects / Q000502:physiology; D011485:Protein Binding; D055672:Static Electricity; D013329:Structure-Activity Relationship; D014118:Toxins, Biological / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D008024:Ligands; D015221:Potassium Channels; D014118:Toxins, Biological