Simulation report
Technical information
General information
Name: Cysteinyl leukotriene receptor 1 in complex with pranlukast
PDB id: 6RZ4
Activation state: Intermediate
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Sodium ion (159 mM), Chloride (231 mM)
Number of molecules:
Water: 14663
POPC: 189
Chloride: 61
Sodium ion: 42
Azlaire: 1
Cysteinyl leukotriene receptor 1: 1
Total number of atoms: 74580
Simulation details
Software and version: ACEMD3, GPUGRID
Forcefield and version: CHARMM, c36 Jul 2020
Time step : 4.0 fs
Delta : 0.2 ns
Replicates: 3
Accumulated simulation time: 1.5 µs
Additonal parameters: Available at "Simulation protocol & starting files"
Simulation components
Ligands
Receptor
Mutations
No mutations found
