Table 6.
Interactions of the r76/d44 salt-bridge and its equivalent.a
| ΔΔGgroup | = ΔΔGelec | + ΔΔGvdw | + ΔΔGhϕ | |
|---|---|---|---|---|
| R76 Side Chain (B) | ||||
| α-(1,2), α-(1,2), α-Man3 | −9.5/−9.3 | −4.3/−4.1 | −4.8/−4.8 | −0.4/−0.4 |
| α-(1,2), α-(1,3), α-Man3 | −6.0/−5.1 | −1.7/−1.4 | −4.1/−3.5 | −0.2/−0.2 |
| α-(1,2), α-(1,6), α-Man3 | −4.6/−7.3 | −0.7/−2.4 | −3.7/−4.4 | −0.2/−0.5 |
| D44 Side Chain (B) | ||||
| α-(1,2), α-(1,2), α-Man3 | +0.4/ 0.0 | +1.0/+0.4 | −0.6/−0.4 | 0.0/ 0.0 |
| α-(1,2), α-(1,3), α-Man3 | 0.0/−0.8 | +0.5/−0.8 | −0.5/ 0.0 | 0.0/ 0.0 |
| α-(1,2), α-(1,6), α-Man3 | −0.9/−3.8 | −0.8/−4.7 | −0.1/+0.9 | 0.0/ 0.0 |
| Domain B Subtotal | ||||
| α-(1,2), α-(1,2), α-Man3 | −8.2/−8.4 | −2.4/−2.8 | −5.4/−5.2 | −0.4/−0.4 |
| α-(1,2), α-(1,3), α-Man3 | −5.2/−4.7 | −0.4/−1.0 | −4.6/−3.5 | −0.2/−0.2 |
| α-(1,2), α-(1,6), α-Man3 | −4.6/−8.9 | −0.6/−4.9 | −3.8/−3.5 | −0.2/−0.5 |
| T25 Side Chain (A) | ||||
| α-(1,2), α-(1,2), α-Man3b | −1.2/−1.4 | −0.1/−0.2 | −1.0/−1.1 | −0.1/−0.1 |
| α-(1,2), α-(1,3), α-Man3 | −2.1/−2.4 | −0.2/−0.5 | −1.7/−1.7 | −0.2/−0.2 |
| α-(1,2), α-(1,6), α-Man3 | −2.4/−2.0 | −0.4/ 0.0 | −1.7/−1.8 | −0.3/−0.2 |
| D95 Side Chain (A) | ||||
| α-(1,2), α-(1,2), α-Man3b | +0.2/ +0.3 | +0.7/+0.8 | −0.5/−0.5 | 0.0/ 0.0 |
| α-(1,2), α-(1,3), α-Man3 | +0.5/ +0.4 | +1.0/+0.9 | −0.5/−0.5 | 0.0/ 0.0 |
| α-(1,2), α-(1,6), α-Man3 | +0.4/ +0.6 | +0.9/+1.0 | −0.5/−0.4 | 0.0/ 0.0 |
| Domain A Subtotal | ||||
| α-(1,2), α-(1,2), α-Man3b | −1.1/−1.3 | +0.5/+0.4 | −1.5/−1.6 | −0.1/−0.1 |
| α-(1,2), α-(1,3), α-Man3 | −1.9/−2.3 | +0.5/+0.1 | −2.2/−2.2 | −0.2/−0.2 |
| α-(1,2), α-(1,6), α-Man3 | −2.2/−1.7 | +0.3/+0.7 | −2.2/−2.2 | −0.3/−0.2 |
a
All energies are in kcal/mol; for each entry, the two values given are those from the singly and doubly-bound simulations, respectively.
b
For Domain A, the α-(1,2), α-(1,2)-linked sugar is bound in the internal orientation; all other sugars are bound in the terminal mode.