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Simulation report

Technical information

General information

Name: Cysteinyl leukotriene receptor 1 in complex with pranlukast

PDB id: 6RZ4

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 (231 mM)

Number of molecules:

Water: 14663

POPC: 189

Chloride: 61

Sodium ion: 42

Azlaire: 1

Cysteinyl leukotriene receptor 1: 1

Total number of atoms: 74580

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

Orthosteric ligand(s)

Azlaire

(1 molecule)


Receptor

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Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



POPC

Specific State ID: 5152

(189 molecules)


Sodium ion

Specific State ID: 5153

(42 molecules)

Na+


Chloride

Specific State ID: 5154

(61 molecules)

Cl-


Azlaire (orthosteric lig.)

Specific State ID: 5278

(1 molecule)


Water

Specific State ID: 5151

(14663 molecules)

H2O