Table 4.
Hydrogen bonds formed between intra- and inter- flaps in both the chains of HIV-PR.[a]
| Acceptor | Donor | WT | I50V | V82A | I84V | ||||
|---|---|---|---|---|---|---|---|---|---|
| Distance(Å) | %occup. | Distance(Å) | %occup. | Distance(Å) | %occup. | Distance(Å) | %occup. | ||
| Intra- flap H-bonding | |||||||||
| Gly52-O | Gly49-N-H | 2.95 (0.17) | 90.85 | 3.12 (0.25) | 88.07 | 3.06 (0.22) | 94.74 | 3.08 (0.23) | 87.24 |
| Gly49-O | Gly52-N-H | 3.50 (0.31) | 36.38 | 3.40 (0.30) | 21.45 | 3. 30 (0.28) | 34.05 | 3.30 (0.28) | 48.33 |
| Gly49-O | Gly51-N-H | 3.04 (0.22) | 0.43 | - | - | 2.93 (0.28) | 0.20 | 2.94 (0.17) | 0.43 |
| Inter- flap H-bonding | |||||||||
| Gly51-O | Ile50’-N-H | - | - | 3.27 (0.30) | 8.32 | 2.96 (0.19) | 7.90 | 3.38 (0.29) | 0.84 |
[a]
The H-bonds are determined by the donor….acceptor atom distance of ≤ 3.5 Å and acceptor….H-donor angle of ≥ 120°.