Simulation report

Technical information

General information

Name: Human smoothened receptor in complex with sag

PDB id: 4QIN

Activation state: Inactive

Submitted by: Ainoleena Turku, Karolinska Institutet

System setup

Solvent type: TIP3P

Membrane type: Homogeneous

Membrane composition: POPC

Ionic composition: Chloride (164 mM), Sodium ion (149 mM)

Number of molecules:

Water: 14940

POPC: 160

Chloride: 44

Sodium ion: 40

Protonated smoothened agonist: 1

Smoothened homolog: 1

Total number of atoms: 72107

Simulation details

Software and version: GROMACS, 2016.5

Forcefield and version: CHARMM, 36m

Time step : 2.0 fs

Delta : 0.2 ns

Replicates: 3

Accumulated simulation time: 0.6006 µs

Additonal parameters: Available at "Simulation protocol & starting files"



References

Kozielewicz P, Turku A, Bowin C-F, Petersen J, Valnohova J, Consuelo Alonso Cañizal M, Ono Y, Inoue A, Hoffmann C, Schulte G. 2020. Structural insight into small molecule action on Frizzleds. Nature communications 1 (11). doi: 10.1038/s41467-019-14149-3. (https://doi.org/10.1038/s41467-019-14149-3)


Simulation components

Ligands

Orthosteric ligand(s)

Protonated smoothened agonist

(1 molecule)


Receptor

PDB id: 4QIN
Smoothened homolog

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Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



Sodium ion

Specific State ID: 5016

(40 molecules)

Na+


Chloride

Specific State ID: 5017

(44 molecules)

Cl-


Protonated smoothened agonist (orthosteric lig.)

Specific State ID: 5138

(1 molecule)


Water

Specific State ID: 5019

(14940 molecules)

H2O


POPC

Specific State ID: 5018

(160 molecules)