Table 5.
Distances (Å) between the amino acid of the protease and the PI heteroatoms
| |
|
Protease |
|
aa/Chain-PIs | |
Protease |
|
|---|---|---|---|---|---|---|---|
| aa/Chain-PIs | Wild type | Resistant | Emergent | Wild type | Resistant | Emergent | |
|
PR-IDV |
[2R5P] |
[1K6C] |
D29V |
PR-LPV |
[2Q5K] |
[1RV7] |
D29V |
| 29/A-N2 |
6.1 |
6.1 |
5.4 |
25/A-O4 |
5.4 |
6.8 |
9.1 |
| 29/B-O4 |
3.9 |
4.2 |
4.8 |
25/B-O4 |
5.5 |
7.8 |
9.9 |
| 30/A-N2 |
6.5 |
6.6 |
6.3 |
29/A-O1 |
5.8 |
10.8 |
6 |
| 30/B-O4 |
6.3 |
6.4 |
7 |
29/B-O3 |
6 |
10.3 |
5.3 |
| 82/A-O2 |
10.1 |
10.7 |
11.2 |
30/A-O1 |
3.7 |
9.8 |
7.1 |
| 82/B-N1 |
6.1 |
6.2 |
7.5 |
30/B-O3 |
6.7 |
10.1 |
5.3 |
| 84/A-O2 |
8.3 |
8.2 |
9.3 |
84/A-O4 |
8.2 |
10.1 |
10.4 |
| 84/B-N1 |
7.9 |
7.9 |
8.4 |
84/B-O3 |
7.6 |
8.1 |
8.2 |
|
PR-SQV |
[3OXC] |
[3CYW] |
D29V |
PR-RTV |
[3NDX] |
[1RL8] |
D29V |
| 29/A-OD1 |
4.1 |
5.3 |
3.5 |
29/A-O76 |
4 |
3.8 |
4.9 |
| 29/B-N3 |
6.1 |
6 |
7.5 |
29/B-N5 |
5.6 |
4 |
5.1 |
| 30/A-OD1 |
3.8 |
4.2 |
3.8 |
30/A-O76 |
6.1 |
6.1 |
6.9 |
| 30/B-N3 |
6.5 |
6.4 |
7.5 |
30/B-S3 |
4 |
5.5 |
8.8 |
| 48/A-ND2 |
3.4 |
5.6 |
7.9 |
82/A-N11 |
9.4 |
9.5 |
9.6 |
| 48/B-N3 |
4 |
6.3 |
6.3 |
82/B-O7 |
10.5 |
10.3 |
11.6 |
|
PR-APV |
[3NU3] |
[3NU4] |
D29V |
PR-DRV |
[IT3R] |
[2HS1] |
D29V |
| 29/A-O6 |
4.5 |
4.2 |
4 |
29/A-O26 |
3.9 |
4.1 |
10.4 |
| 29/B-N3 |
4.3 |
4.6 |
7.6 |
29/B-N1 |
4.6 |
4.4 |
7.3 |
| 30/A-O6 |
4.5 |
3.8 |
3.8 |
30/A-O26 |
3.8 |
3.8 |
12.3 |
| 30/B-N3 |
3.3 |
3.7 |
10.7 |
30/B-N1 |
3.8 |
3.7 |
9.5 |
| 32/A-O6 |
6.6 |
6.6 |
6.9 |
32/A-O26 |
7.2 |
7.5 |
13.9 |
| 32/B-N3 |
6.3 |
6.3 |
15 |
32/B-N1 |
6.1 |
7.6 |
13.3 |
|
PR-TPV |
[2O4P] |
[1DS4] |
D29V |
PR-ATV |
[3EKY] |
[3OXX] |
D29V |
| 29/A-N28 |
6.1 |
6.2 |
9.6 |
29/A-OAI |
3.9 |
5.1 |
5.6 |
| 29/B-O1 |
9.1 |
9.4 |
8.4 |
29/B-OAJ |
3.9 |
4 |
8.3 |
| 30/A-N28 |
6.2 |
6 |
8.7 |
30/A-OAI |
6.1 |
6 |
8.7 |
| 30/B-O1 |
10 |
10.2 |
8.6 |
30/B-OAJ |
6 |
6 |
8.5 |
| 82/A-O8 |
10.7 |
10 |
10.2 |
50/A-O1 |
5.7 |
5.6 |
4.8 |
| 82/B-O7 |
10.3 |
9.9 |
7.7 |
50/B-O1 |
5.3 |
5.4 |
3.6 |
| 84/A-O8 |
8.3 |
8.1 |
8.5 |
|
|
|
|
| 84/B-O8 |
8.4 |
7.8 |
8.1 |
|
|
|
|
|
PR-NFV |
[3EKX] |
[2PYM] |
D29V |
|
|
|
|
| 29/A-N12 |
5.9 |
6.3 |
5.8 |
|
|
|
|
| 29/B-O38 |
5 |
4.4 |
3.8 |
|
|
|
|
| 30/A-N12 |
6.4 |
6.7 |
6.3 |
|
|
|
|
| 30/B-O38 | 3.9 | 3.7 | 3.7 |
The classification of atoms corresponds to the PDB file visualized in PyMOL. Measurements correspond to the distance between the alpha carbon of the PR amino acids and the heteroatoms of the inhibitor, and are expressed as number of amino acids/chain PR − PI heteroatom.
PIs, protease inhibitors; aa, amino acid; PR, protease; APV, amprenavir; ATV, atazanavir; DRV, darunavir; IDV, indinavir; LPV, lopinavir; RTV, ritonavir; SQV, saquinavir; TPV, tipranavir.