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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


PDB id: 5YQZ
Glucagon receptor

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Table of simulated mutations


Residue ID Residue seq. position Generic num. From To

Other molecules


Specific State ID: 5152

(270 molecules)

Sodium ion

Specific State ID: 5153

(100 molecules)



Specific State ID: 5154

(113 molecules)



Specific State ID: 5151

(35312 molecules)