Type | Dataset |
|
Crystal
structures of space group P21212 |
120
PDB entries |
|
Crystal
structures of space group P212121 |
106
PDB entries |
|
Crystal
structures of space group P61 |
64
PDB entries |
|
Crystal
structures of other space groups |
32
PDB entries |
|
NMR models | 2
PDB entries (28 + 20 models) |
Fragment
coverage |
Alternative
conformations (Different D2 code assignments) |
|
Superimposition of the 57 chains that assume the
same D2 code assignment as the major D2 code assignment of the N37S mutant |
|
(Front view) | (Top view) |
28 NMR models of
a liganded triple mutant (1BVE, dimer) (480 residues with a minor D2 code / 56 chains = 8.6) |
Superimposition
of the chains (front view / top view) |
20 NMR models of
a HIV-1 PR monomer
(1Q9P) (367 residues with a minor D2 code / 20 chains = 18.4) |
Superimposition
of the chains (front view / top view) |
72 crystal structures
of
the N37S mutant (dimer) (1008 residues with a minor PB codes / 142 chains = 7.1) |
28 NMR models of
a liganded triple mutant (1BVE, dimer) (1074 residues with a minor PB codes / 56 chains = 19.2) |
Space group P 21 21 2 | Superimposition of 98 N37S chains |
Space group P 21 21 21 | Superimposition of 24 N37S chains |
Space group P 61 | Superimposition of 18 N37S chains |
Ligand-free form | Substrate (analog)-bound form | FDA drug-bound form | |||
P21212 | - |
||||
P212121 | - |
||||
P61 | |||||
Others | - |
Ligand-free form | Substrate (analog)-bound form | FDA drug-bound form | |||
P21212 | - |
||||
P212121 | - |
||||
P61 | |||||
Others | - |
P D B Id |
Ligand | Inhibition constant (Ki) |
Residues with a minor D2 code (marked with "F") |
The amino acid sequence1)-> |
1
2
3
4
5
6
7
8
9 123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789 AA K I S I A A A |
||
2 A O E |
Substrate analog (CA-P2) |
0.024 µM2) |
1
2
3
4
5
6
7
8
9 123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789 ChnA --_____________________________________________________________________________________________---- ChnB --_______________________________________________FF____________________________________________---- |
2 A O G |
Substrate analog (P2-NC) |
0.53 µM2) |
1
2
3
4
5
6
7
8
9 123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789 ChnA --_____________________________________________________________________________________________---- ChnB --_______________________________________________FF____________________________________________---- |
2 A O F |
Substrate analog (P1-P6) |
28.2 µM2) |
1
2
3
4
5
6
7
8
9 123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789 ChnA --__F__________________________________________________________________________________________---- ChnB --_______________________________________________FF_________________F__________________________---- |
2 A O H |
Substrate analog (P6-PR) |
36.3 µM2) |
1
2
3
4
5
6
7
8
9 123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789 ChnA --_______________________________________________FF____________________________________F_______---- ChnB --_____________________F__________________________F_________________F__________________________---- |
2 N M Y |
FDA
drug (SQV) |
- |
1
2
3
4
5
6
7
8
9 123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789 ChnA --_____________________________________________________________________________________F_______---- ChnB --_______________________________________________FF____________________________________________---- |
1 S D V |
FDA
drug (IDV) |
3.3-fold
relative to wild type3) |
1
2
3
4
5
6
7
8
9 123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789 ChnA --__F____________________________________________FF____________________________________________---- ChnB --__________________________________________________________________F__________________________---- |