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Simulation report

Technical information

General information

Name: Beta-1 adrenergic receptor in complex with cqefaufoqscrmz-lbprgkrzsa-n

PDB id: 5F8U

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 (159 mM), Chloride (206 mM)

Number of molecules:

Water: 19944

POPC: 200

Chloride: 74

Sodium ion: 57

4-{[(2s)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3h-indole-2-carbonitrile: 1

Beta-1 adrenergic receptor: 1

Total number of atoms: 92001

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

Receptor

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Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



4-{[(2s)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3h-indole-2-carbonitrile (orthosteric lig.)

Specific State ID: 5224

(1 molecule)


Sodium ion

Specific State ID: 5153

(57 molecules)

Na+


Chloride

Specific State ID: 5154

(74 molecules)

Cl-


Water

Specific State ID: 5151

(19944 molecules)

H2O


POPC

Specific State ID: 5152

(200 molecules)