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Simulation report

Technical information

General information

Name: Free fatty acid receptor 1 in complex with codqkemyzzkqae-qpvynbjusa-n

PDB id: 5TZR

Activation state: Intermediate

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 (155 mM), Chloride (198 mM)

Number of molecules:

Water: 12884

POPC: 163

Chloride: 46

Sodium ion: 36

CHEMBL4297471: 1

Free fatty acid receptor 1: 1

Total number of atoms: 64914

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)

Chembl4297471

(1 molecule)


Receptor

Visualization and trajectory sharing powered by NGL viewer and MDSrv

Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



Water

Specific State ID: 5151

(12884 molecules)

H2O


POPC

Specific State ID: 5152

(163 molecules)


Sodium ion

Specific State ID: 5153

(36 molecules)

Na+


Chloride

Specific State ID: 5154

(46 molecules)

Cl-


CHEMBL4297471 (orthosteric lig.)

Specific State ID: 5179

(1 molecule)


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