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Simulation report

Technical information

General information

Name: Cysteinyl leukotriene receptor 2 in complex with jcuvqojhurmrkb-sanmltnesa-n

PDB id: 6RZ7

Description: Classical unbiased (NVT ensemble) complex flexibility assay.

Submitted by: GPCRmd community

System setup

Solvent type: TIP3P

Membrane type: Homogeneous

Membrane composition: POPC (99.5%), CLR (0.5%)

Ionic composition: Sodium ion (161 mM), Chloride (224 mM)

Number of molecules:

Water: 13416

POPC: 183

Chloride: 54

Sodium ion: 39

(2~{s})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid: 1

Cholesterol: 1

Cysteinyl leukotriene receptor 2: 1

Total number of atoms: 70004

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

Other molecules


Specific State ID: 5152

(183 molecules)

Sodium ion

Specific State ID: 5153

(39 molecules)



Specific State ID: 5154

(54 molecules)


(2~{s})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (orthosteric lig.)

Specific State ID: 5181

(1 molecule)


Specific State ID: 5166

(1 molecule)


Specific State ID: 5151

(13416 molecules)