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Simulation report

Technical information

General information

Name: Angiotensin ii type 1 receptor incomplex with trv023

PDB id: 6DO1

Activation state: Active

Submitted by: GPCRmd community

System setup

Solvent type: TIP3P

Membrane type: Homogeneous

Membrane composition: POPC

Ionic composition: Chloride (294 mM), Potassium ion (233 mM)

Number of molecules:

Water: 10000

POPC: 154

Chloride: 53

Potassium ion: 42

2-(methylamino)ethanol: 1

Type-1 angiotensin II receptor: 1

Angiotensinogen: 1

Total number of atoms: 73244

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

Visualization and trajectory sharing powered by NGL viewer and MDSrv

Open with GPCRmd Workbench

Mutations

Table of simulated mutations

(Mutations shown in blue at the viewer)

261

Residue ID Residue seq. position Generic num. From To
23 23 - H -
130 130 3x55 H -
163 163 4x63 H -
179 179 45x52 H -
223 223 - - D
224 224 - - L
226 226 - I D
226 226 - Q -
226 226 - K -
227 227 - K -
227 227 - P -
227 227 - R -
248 248 6x50 H -

262

Residue ID Residue seq. position Generic num. From To
34 34 1x39 D X
38 38 1x43 I K
41 41 1x46 F A


Other molecules



2-(methylamino)ethanol

Specific State ID: 5163

(1 molecule)


Chloride

Specific State ID: 5017

(53 molecules)

Cl-


POPC

Specific State ID: 5018

(154 molecules)


Potassium ion

Specific State ID: 5159

(42 molecules)

K+


Water

Specific State ID: 5019

(10000 molecules)

H2O


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