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Simulation report

Technical information

General information

Name: Endothelin receptor type b in complex with sarafotoxin-b

PDB id: 6LRY

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 (156 mM), Chloride (274 mM)

Number of molecules:

Water: 17421

POPC: 188

Chloride: 86

Sodium ion: 49

Endothelin receptor type B: 1

Sarafotoxin [Cleaved into: Sarafotoxin-A, Ser-isoform: 1

Total number of atoms: 83246

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



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No mutations found

Other molecules


Specific State ID: 5152

(188 molecules)

Sodium ion

Specific State ID: 5153

(49 molecules)



Specific State ID: 5154

(86 molecules)



Specific State ID: 5151

(17421 molecules)