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: Potassium ion (233 mM), Chloride (294 mM)
Number of molecules:
Water: 10000
POPC: 154
Chloride: 53
Potassium ion: 42
2-(methylamino)ethanol: 1
Angiotensinogen: 1
Type-1 angiotensin II receptor: 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
Receptor
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 |
| 806 | 38 | - | I | K |
| 809 | 41 | - | F | A |
Other molecules
