TABLE 1.
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 |