Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2019 Sep 20;10:972. doi: 10.3389/fphar.2019.00972

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

Copyright © 2019 Shim, Brown, Singh, Singh, Fettinger, Yarov-Yarovoy and Wulff

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

PMC Copyright notice

Rosetta ligand docking models of the lowest energy-binding poses of SKA-130 (A, B) and SKA-230 (C, D) in the interface between CaM (pink) and CaM-BD (light green) of K_Ca3.1 and K_Ca2.2. Hydrogen bonds and van der Waals interactions are indicated by purple and black lines. (A, B) Molecular docking suggests that SKA-130 converged well and formed several van der Waals contacts in K_Ca2.2 but not in K_Ca3.1. (C, D) Both K_Ca3.1 and K_Ca2.2 models exhibited good structural convergence. The molecular docking model showed that while SKA-230 only formed 2 hydrogen bonds in K_Ca3.1, it formed four hydrogen bonds in K_Ca2.2 suggesting selectivity for K_Ca2.2.