Simulation report
Technical information
General information
Name: Glucagon-like peptide 1 receptor in complex with pptkuljudjwtsa-uhfffaoysa-n
PDB id: 5VEX
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: Chloride (174 mM), Sodium ion (157 mM)
Number of molecules:
Water: 26533
POPC: 327
Chloride: 83
Sodium ion: 75
4-{[(4-cyclohexylphenyl){[3-(methylsulfonyl)phenyl]carbamoyl}amino]methyl}-n-(1h-tetrazol-5-yl)benzamide: 1
Glucagon-like peptide 1 receptor: 1
Total number of atoms: 128732
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
4-{[(4-cyclohexylphenyl){[3-(methylsulfonyl)phenyl]carbamoyl}amino]methyl}-n-(1h-tetrazol-5-yl)benzamide (orthosteric lig.)
Specific State ID: 5258(1 molecule)
