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Simulation report

Technical information

General information

Name: Smoothened homolog/soluble cytochrome b562 chimeric protein in complex with kswyjuifhpszol-uhfffaoysa-n

PDB id: 4QIM

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 (158 mM), Chloride (164 mM)

Number of molecules:

Water: 28182

POPC: 227

Chloride: 83

Sodium ion: 80

CHEMBL485870: 1

Smoothened homolog: 1

Total number of atoms: 121012

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)

Chembl485870

(1 molecule)


Receptor

PDB id: 4QIM
Smoothened homolog

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Open with GPCRmd Workbench

Mutations

No mutations found



Other molecules



POPC

Specific State ID: 5152

(227 molecules)


Sodium ion

Specific State ID: 5153

(80 molecules)

Na+


Chloride

Specific State ID: 5154

(83 molecules)

Cl-


CHEMBL485870 (orthosteric lig.)

Specific State ID: 5268

(1 molecule)


Water

Specific State ID: 5151

(28182 molecules)

H2O