Simulation report
Technical information
General information
Name: Beta-1 adrenergic receptor in complex with jblumbnibnhrso-jtqlqieisa-n
PDB id: 2YCZ
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 (160 mM), Chloride (207 mM)
Number of molecules:
Water: 20172
POPC: 195
Chloride: 75
Sodium ion: 58
4-{[(2s)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1h-indole-2-carbonitrile: 1
Beta-1 adrenergic receptor: 1
Total number of atoms: 92017
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}-3-iodo-1h-indole-2-carbonitrile
(1 molecule)
Receptor
Mutations
Table of simulated mutations
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|
Other molecules
4-{[(2s)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1h-indole-2-carbonitrile (orthosteric lig.)
Specific State ID: 5244(1 molecule)
