Table 1.
Overview of simulations performed
| System | A2aR state | No. of copies of protein | Duration (μs) × repeats | Lipid bilayer composition |
|---|---|---|---|---|
| 9-Copy | inactive | 9 | 50 × 10 |
Extracellular side: POPC (20%), DOPC (20%), POPE (5%), DOPE (5%), Sph (15%), GM3 (10%), CHOL (25%) Intracellular side: POPC (5%), DOPC (5%), POPE (20%), DOPE (20%), POPS (8%), DOPS (7%), PIP2 (10%), CHOL (25%) |
| active | 50 × 10 | |||
| active + mini Gs | 50 × 10 | |||
| 16-Copy | inactive | 16 | 50 × 5 | |
| active | 50 × 5 | |||
| active + mini Gs | 50 × 5 | |||
| 9-Copy NoPIP2 | inactive | 9 | 25 × 5 |
Extracellular side: POPC (20%), DOPC (20%), POPE (5%), DOPE (5%), Sph (15%), GM3 (10%), CHOL (25%) Intracellular side: POPC (5%), DOPC (5%), POPE (25%), DOPE (25%), POPS (8%), DOPS (7%), CHOL (25%) |
| active | 25 × 5 | |||
| active + mini Gs | 25 × 5 |
All simulation boxes were 45 × 45 × 25 nm3. Tails: PO: C16:0/18:1 tails. DO: C16:1, C18:1 tails. PIP2 molecules had PO tails.