Table 1.
Crystallographic and simulated geometries for pY, cpY and fpY in the respective ligand complex with v-Src SH2, and for +1 E φ.
| Dihedral (degrees) | Src SH2-pYEEI | Src SH2-cpYEEI | Src SH2-fpYEEI |
|---|---|---|---|
| φ (x-ray)a | −116.3 (7.4) | −136.9 (2.3) | - |
| φ (MD)b | −116.3 (14.6) | −138.9 (5.3) | −129.5 (46.3) |
| ψ (x-ray)a | 143.7 (6.9) | 146.3 (5.6) | - |
| ψ (MD)b | 151.0 (15.8) | 150.9 (18.5) | 128.5 (18.8) |
| χ1 (x-ray)a | −72.6 (7.1) | −116.2 (0.8) | - |
| χ1 (MD)b | −72.1 (9.8) | −116.0 (4.2) | −83.2 (12.5) |
| χ2 (x-ray)a | 83.6 (19.0) | 134.0 (1.9) | - |
| χ2 (MD)b | 90.5 (10.4) | 137.3 (12.5) | 106.1 (10.8) |
| Cε-Cζ-O-P (x-ray)a | −75.6 (19.5) | −69.7 (4.8) | - |
| Cε-Cζ-O-P (MD)b | −78.1 (53.4) | −46.7 (−36.0) | −74.4 (48.4) |
| Cζ-Oη-P-O (x-ray)a | −137.6 (6.3) | −167.4 (3.5) | - |
| Cζ-Oη-P-O (MD)b | −146.1 (30.0) | −166.7 (14.7) | −151.8 (23.3) |
| pY+1 E φ (x-ray)a | −79.4 (11.1) | −63.9 (1.7) | - |
| pY+1 E φ (MD)b | −94.5 (19.6) | −85.4 (20.7) | −86.4 (18.3) |
a
standard deviation over multiple crystallographic chains in parentheses
b
standard deviation over MD snapshots in parentheses