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Simulation report

Technical information

General information

Name: Endothelin b receptor in complex with mtnfannlcumcnb-uhfffaoysa-n

PDB id: 5X93

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 (99.5%), CLR (0.5%)

Ionic composition: Sodium ion (161 mM), Chloride (212 mM)

Number of molecules:

Water: 17552

POPC: 197

Chloride: 67

Sodium ion: 51

3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-n-(2,6-dimethylphenyl)propanamide: 1

Cholesterol: 1

Endothelin receptor type B: 1

Total number of atoms: 84641

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

3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-n-(2,6-dimethylphenyl)propanamide (orthosteric lig.)

Specific State ID: 5264

(1 molecule)

Sodium ion

Specific State ID: 5153

(51 molecules)



Specific State ID: 5154

(67 molecules)



Specific State ID: 5152

(197 molecules)


Specific State ID: 5166

(1 molecule)


Specific State ID: 5151

(17552 molecules)