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Simulation report

Technical information

General information

Name: Free fatty acid receptor 1 in complex with adyyyltwzyygnx-ljyiqkjhsa-n

PDB id: 5TZY

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 (158 mM), Chloride (206 mM)

Number of molecules:

Water: 11591

POPC: 150

Chloride: 43

Sodium ion: 33

(2s,3r)-3-cyclopropyl-3-[(2r)-2-(1-{(1s)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihydro-2h-1-benzopyran-7-yl]-2-methylpropanoic acid: 1

CHEMBL4297471: 1

Free fatty acid receptor 1: 1

Total number of atoms: 59361

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



POPC

Specific State ID: 5152

(150 molecules)


(2s,3r)-3-cyclopropyl-3-[(2r)-2-(1-{(1s)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihydro-2h-1-benzopyran-7-yl]-2-methylpropanoic acid (orthosteric lig.)

Specific State ID: 5201

(1 molecule)


Chloride

Specific State ID: 5154

(43 molecules)

Cl-


Sodium ion

Specific State ID: 5153

(33 molecules)

Na+


CHEMBL4297471 (orthosteric lig.)

Specific State ID: 5179

(1 molecule)


Water

Specific State ID: 5151

(11591 molecules)

H2O