Simulation report
Technical information
General information
Name: Frizzled-7 in complex with minigs393 (apoform)
PDB id: 7EVW
Activation state: Active
Submitted by: Schulte lab, Karolinska Institutet
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Sodium ion (717 mM), Chloride (772 mM)
Number of molecules:
Water: 10000
POPC: 302
Chloride: 139
Sodium ion: 129
Guanine nucleotide-binding protein G(s) subunit alpha isoforms short: 1
Total number of atoms: 193332
Simulation details
Software and version: GROMACS, 2020.4
Forcefield and version: CHARMM, CHARMM36
Time step : 2.0 fs
Delta : 0.06 ns
Replicates: 10
Accumulated simulation time: 0.5004 µs
Additonal parameters: Available at "Simulation protocol & starting files"
References
Lu Xu; Bo Chen; Hannes Schihada; Shane C. Wright; Ainoleena Turku; Yiran Wu; Gye-Won Han; Maria Kowalski-Jahn; Pawel Kozielewicz; Carl-Fredrik Bowin; Xianjun Zhang; Chao Li; Michel Bouvier; Gunnar Schulte; Fei Xu. 2021. Cryo-EM structure of constitutively active human Frizzled 7 in complex with heterotrimeric Gs. Cell Research. doi: 10.1038/s41422-021-00525-6. (https://doi.org/10.1038/s41422-021-00525-6)
GPCRmd publication page: 1475
Simulation components
Receptor
Mutations
Table of simulated mutations
(Mutations shown in blue at the viewer)
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|---|---|---|---|
| 386 | 21 | - | A | - |
| 388 | 23 | - | K | L |
| 389 | 24 | - | K | Y |
| 390 | 25 | - | - | F |
| 391 | 26 | - | - | Q |
| 392 | 27 | - | - | G |
| 416 | 51 | - | G | D |
| 417 | 52 | - | E | N |
| 431 | 66 | - | V | - |
| 431 | 66 | - | N | - |
| 432 | 67 | - | F | - |
| 432 | 67 | - | N | - |
| 434 | 69 | - | E | S |
| 447 | 82 | - | D | - |
