A1AR residues that interact with DPCPX or NECA through the course of each MD simulation
Values represent the percentage of the MD simulation time (40 ns) that the residue and ligand heavy atoms are within 3.5 Å of one another.
| Residue | DPCPX | NECA | |
|---|---|---|---|
| Site 1 | Site 2 | ||
| V622.56 | — | 5.7 | — |
| I692.63 | 14.1 | — | — |
| N70ECL1 | 8.9 | — | 5.4 |
| V873.32 | 54.0 | 26.6 | — |
| L883.33 | — | 20.3 | — |
| T913.36 | 14.7 | 99.6 (L-RS: 44.4) | — |
| Q923.37 | — | 22.3 | — |
| E170ECL2 | — | — | 46 (L-RS: 19.7) |
| F171ECL2 | 81.5 | 65.9 | 11.4 |
| E172ECL2 | 6.9 | 16.5 | 64.8 |
| M177ECL2 | — | — | 25.6 |
| M1805.40 | 38.7 | 40.3 | — |
| N1845.43 | — | 37.9 | — |
| W2476.48 | 34.2 | 63.9 | — |
| L2506.51 | 22.9 | 9.0 | — |
| H2516.52 | — | 9.1 | — |
| L2536.54 | 8.9 | — | — |
| N2546.55 | 90.8 (L-RS: 38.7; RS-L: 14.4) | 57.6 (L-RS: 12.9; RS-L: 10.2) | 27.8 |
| T2576.58 | 51.8 | — | 15.1 |
| H264ECL3 | — | — | 32.4 |
| K265ECL3 | — | — | 98.1 (L-RM: 39.4; RM-L: 13.2) |
| P266ECL3 | — | — | 98.1 |
| S267ECL3 | — | — | 57.5 |
| T2707.35 | 6.8 | — | 76.4 (L-RS: 5.8; RS-L: 14.1) |
| Y2717.36 | — | — | 44.9 |
| I2747.39 | 18.6 | 29.8 | — |
| T2777.42 | — | 42.9 (L-RS: 1.2; RS-L:4.5) | — |
| H2787.43 | — | 12.1 | — |
Residues were considered to interact with the ligand if they were in contact with the ligand for >5% of the simulation time. Hydrogen bond interactions (in parentheses) were defined with the donor acceptor distance < 3.5 Å, and an angle cutoff of 20° and are displayed as a percentage of MD simulation time. All values were calculated for one frame per 10 ps using VMD software (version 1.9.2). L-RM, hydrogen bond interaction between ligand (donor) and residue main chain (acceptor); L-RS, hydrogen bond interaction between ligand (donor) and residue side chain (acceptor); RM-L, hydrogen bond interaction between residue main chain (donor) and ligand (acceptor); RS-L, hydrogen bond interaction between residue side chain (donor) and ligand (acceptor).