Parameters for ASCT2 substrates and inhibitors obtained by docking using Autodock Vina
| ASCT2 Homology Model | ΔG(2NWX)/ΔG(2NWW) | ||||||
|---|---|---|---|---|---|---|---|
| Based on 2NWX | Based on 2NWW | ||||||
| No. of Evaluated Poses | No. of Poses with Native α-NH2, COOH | ΔG | No. of Evaluated Poses | No. of Poses with Native α-NH2, COOH | ΔG | ||
| kcal/mol | kcal/mol | ||||||
| Serine | 9 | 1 | −4.3 (pose 4) | 5 | 2 | −3.7 (pose 1) | 1.16 |
| Asparagine | 9 | 1 | −4.5 (pose 8) | 5 | 2 | −4.1 (pose 3) | 1.10 |
| Glutamine | 9 | 1 | −5.4 (pose 2) | 5 | 2 | −4.4 (pose 3) | 1.23 |
| -Ethyl (6c) | 5 | 1 | −5.8 (pose 0) | 5 | 4 | −4.7 (pose 0) | 1.23 |
| -Isopropyl (4c) | 5 | 1 | −5.7 (pose 2) | 8 | 2 | −4.3 (pose 5) | 1.33 |
| -Cyclohexyl (1c) | 9 | 1 | −3.8 (pose 0) | 9 | 4 | −5.3 (pose 1) | 0.72 |
| -Bzl-Ser | 9 | 2 | −4.6 (pose 0) | 7 | 4 | −5.2 (pose 1) | 0.88 |
| -Naphthyl (3c) | 5 | 0 | 7 | 3 | −6.1 (pose 5) | ||
| -Biphenyl (5c) | 9 | 0 | 9 | 2 | −6.6 (pose 6) | ||
| -Fluorenyl (2c) | 6 | 0 | 8 | 2 | −6.4 (pose 5) | ||
| Aspartate transporter | |||||||
| Aspartate | 5 | 1 | −5.5 (pose 0) | 5 | 1 | −4.3 (pose 2) | 1.28 |