Simulation report
Technical information
General information
Name: Beta-1 adrenergic receptor in complex with cqefaufoqscrmz-lbprgkrzsa-n
PDB id: 5F8U
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
Ionic composition: Sodium ion (159 mM), Chloride (206 mM)
Number of molecules:
Water: 19944
POPC: 200
Chloride: 74
Sodium ion: 57
4-{[(2s)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3h-indole-2-carbonitrile: 1
Beta-1 adrenergic receptor: 1
Total number of atoms: 92001
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
4-{[(2s)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3h-indole-2-carbonitrile
(1 molecule)
Receptor
Mutations
No mutations found
Other molecules
4-{[(2s)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3h-indole-2-carbonitrile (orthosteric lig.)
Specific State ID: 5224(1 molecule)
