Simulation report
Technical information
General information
Name: Ketansterine - 5ht2a complex
PDB id: 6A93
Activation state: Inactive
Description: -
Submitted by: Tomasz Stepniewski, IMIM
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Chloride (179 mM), Sodium ion (141 mM)
Number of molecules:
Water: 10265
POPC: 153
Chloride: 33
Sodium ion: 26
Ketanserin: 1
5-hydroxytryptamine receptor 2A: 1
Total number of atoms: 56025
Simulation details
Software and version: ACEMD, 5
Forcefield and version: Charmm, 36M
Time step : 4.0 fs
Delta : 1.0 ns
Replicates: 1
Accumulated simulation time: 0.011 µs
References
Tomasz Maciej Stepniewski, Jeong Seok Jia, Yaejin Yuna, Hye-Jin Yoona, Kyungjin Mina, Ramanuj Banerjeec, Arun K. Shuklac, Jana Selent, Hyung Ho Lee. 2023. Structure of an activation intermediate of β-arrestin reveals the arginine switch mechanism. . doi: ..
Find a list of all simulations published in this paper: GPCRmd publication id 1498
Patricia Miranda-Azpiazu Carolina Muguruza Tomasz Maciej Stepniewski Itziar Muneta-Arrate Luis Felipe Callado Javier Gonzalez-Maeso Jana Selent Rebeca Diez-Alarcia J. Javier Meana. 2023. Distinctive patterns of G protein coupling induced by the structurally similar 5-HT2A receptor ligands ketanserin and altanserin in human frontal cortex. None. doi: ketanserine.
Find a list of all simulations published in this paper: GPCRmd publication id 1505
Simulation components
Ligands
Receptor
Mutations
No mutations found
