Simulation report
Technical information
General information
Name: Cysteinyl leukotriene receptor 2 in complex with jcuvqojhurmrkb-sanmltnesa-n
PDB id: 6RZ7
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC (99.5%), CLR (0.5%)
Ionic composition: Sodium ion (161 mM), Chloride (224 mM)
Number of molecules:
Water: 13416
POPC: 183
Chloride: 54
Sodium ion: 39
(2~{s})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid: 1
Cholesterol: 1
Cysteinyl leukotriene receptor 2: 1
Total number of atoms: 70004
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
Other molecules
(2~{s})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (orthosteric lig.)
Specific State ID: 5181(1 molecule)
