Ethosuximide: subunit- and Gβγ-dependent blocker and reporter of allosteric changes in GIRK channels

<p><strong>Classical MD simulation of the GIRK2 channel (PDB: 3SYA) in a POPC membrane in presence of the inhibitor Ethosuximide.&nbsp;</strong></p> <p>The scope of the study was to find the ETX binding site. We conducted 5 (run1-5 ) runs each 1.5 &mu;s long. The upload contains a .gro, .a tpr, and an .xtc file of each run.&nbsp; The .xtc files were processed before the upload and contain every 100th frame of the original data.</p> <p>The corresponding manuscript was uploaded on the bioRxiv (doi: https://doi.org/10.1101/2024.06.04.597296 ).</p> <p>&nbsp;</p> <p>Simulation paramters:<br>FFs: Amber99sb, Berger lipids, SPC/E water, GAFF2 (ETX), corrected monovalent Lennard&ndash;Jones parameters&nbsp;for ions<br>Software: Gromacs 5.1.2.</p> <p>Time step: 2fs<br>Lennard&ndash;Jones / electrostatic interactions cut-off: 1.0&thinsp;nm<br>Long-range electrostatic interactions: Particle-Mesh Ewald algorithm&nbsp;<br>Bonds were constrained with the LINCS algorithm<br>Temperature: 310 K, V-rescale, &tau; = 0.1&thinsp;ps<br>Pressure: 1 bar,&nbsp; Parirnello-Rahma, &tau; = 2&thinsp;ps</p> <p>&nbsp;</p> <p>Composition of the system:<br>1 GIRK2 channel (PDB: 3SYA), consisting of 4 chains A, B, C, D<br>4 PIP2 bound to the channel, residue name MOL<br>588 POPC Berger lipids, residue name POPC<br>60897 SPC/E water, residue name SOL<br>322 K+,&nbsp; residue name K<br>274 Cl-, residue name CL<br>10 R-Ethosuximide, residue name ETR<br>10 S-Ethosuximide, residue name ETS</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p>