Simulation report
Technical information
General information
Name: Endothelin b receptor in complex with mtnfannlcumcnb-uhfffaoysa-n
PDB id: 5X93
Activation state: Inactive
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 (212 mM)
Number of molecules:
Water: 17552
POPC: 197
Chloride: 67
Sodium ion: 51
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-n-(2,6-dimethylphenyl)propanamide: 1
Cholesterol: 1
Endothelin receptor type B: 1
Total number of atoms: 84641
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
(1 molecule)
Receptor
Mutations
No mutations found
Other molecules
3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-n-(2,6-dimethylphenyl)propanamide (orthosteric lig.)
Specific State ID: 5264(1 molecule)
