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. 2021 Nov 4;29(11):1312–1325.e3. doi: 10.1016/j.str.2021.06.015

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.