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Simulation report

Technical information

General information

Name: Angiotensin ii type 1 receptor

PDB id: 6DO1

Activation state: Active

Submitted by: GPCRmd community

System setup

Solvent type: TIP3P

Membrane type: Homogeneous

Membrane composition: POPC

Ionic composition: Chloride (317 mM), Potassium ion (261 mM)

Number of molecules:

Water: 10000

POPC: 178

Chloride: 57

Potassium ion: 47

Angiotensinogen: 1

Type-1 angiotensin II receptor: 1

Total number of atoms: 82917

Simulation details

Software and version: GROMACS, 2016.4

Forcefield and version: CHARMM, CHARMM36

Time step : 2.0 fs

Delta : 0.6 ns

Replicates: 1

Accumulated simulation time: 2.0082 µs

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



Simulation components

Ligands

Peptidic ligand(s)

Angiotensinogen

(1 molecule)

Receptor

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Open with GPCRmd Workbench

Mutations

Table of simulated mutations

(Mutations shown in blue at the viewer)

257

Residue ID Residue seq. position Generic num. From To
219 227 - - D
220 228 - - L
222 230 - I D
222 230 - Q -
222 230 - K -


Other molecules



Chloride

Specific State ID: 5017

(57 molecules)

Cl-


POPC

Specific State ID: 5018

(178 molecules)


Water

Specific State ID: 5019

(10000 molecules)

H2O


Potassium ion

Specific State ID: 5159

(47 molecules)

K+