Simulation report
Technical information
General information
Name: Glucagon receptor in complex with glucagon analogue
PDB id: 5YQZ
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 (157 mM), Chloride (178 mM)
Number of molecules:
Water: 35312
POPC: 270
Chloride: 113
Sodium ion: 100
Pro-glucagon [Cleaved into: Glicentin; Glicentin-related polypeptide: 1
Glucagon receptor: 1
Total number of atoms: 149432
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
Pro-glucagon [Cleaved into: Glicentin; Glicentin-related polypeptide
(1 molecule)
Receptor
Mutations
Table of simulated mutations
1017
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|
Other molecules
