@article{APS6842,
author = {Shan-Rong Zhao and Kai-Xian Chen and Wei Wang and Jian-De Gu and Zeng-Jian Hu and Ru-Yun Ji},
title = {Molecular modeling of voltage-gated potassium channel pore},
journal = {Acta Pharmacologica Sinica},
volume = {18},
number = {4},
year = {2016},
keywords = {},
abstract = {AIM: To build a structure model for the pore of voltage-gated Shaker potassium
channel and examine its validity.
METHODS: (1) Structural restraints were derived from experimental and theoretical
studies; (2) An initial structural motif satisfying the derived restraints was
first constructed, and further refined by restrained molecular mechanics; (3) The
quality of the model was judged by the criterion that whether it could clarify
molecular mechanisms of channel functions and explain the known experimental
facts.
RESULTS: (1) A computer pore structure was proposed, in which the residues within
signature sequence (corresponding to Shaker 439-446) dipped into the membrane and
formed the narrow part of the pore in a non-periodic conformation, while the
other residues in the P region constituted the outer mouth of the pore; (2) The
ion selectivity was achieved through cation-pi orbital interaction mechanism at
position 445 and oxygen cage mechanism at position 447; (3) Different binding
modes led to different affinity of CTX and AgTx2 to channel; and (4) The inside
of pore was dominated by negative electrostatic potential.
CONCLUSION: The model proposed was consistent with the derived restraints from
the experimental results.},
issn = {1745-7254}, url = {http://www.chinaphar.com/article/view/6842}
}