 |
| Predicted structure (top-ranked model) of BMPR2 with ATP docked into the top-ranked binding pocket. |
|
Threading (top 3 templates)
| Rank |
PDB-ID |
Sequence identity |
Z-score |
Confidence |
| 1 | 1b6cB | 38.5% | 21.48 | high |
| 2 | 1m14A | 23.3% | 16.63 | high |
| 3 | 1jpaA | 25.2% | 15.46 | high |
Structure modeling (top 3 models)
| Model number |
C-score |
Confidence |
| 1 | 2.87 | high |
| 2 | -3.50 | low |
| 3 | -3.66 | low |
Binding pockets (top 3 pockets for the top-ranked model)
Pocket number
|
Pocket center
|
Binding residues |
| 1 | x = 7.652
y = 8.840
z = 3.031 | I7, G8, R9, G10, R11, Y12, G13, V15, A26, K28, E41, A56, M77, E78, Y79, Y80, P81, G83, S84, K87, N133, R135, N136, L138, S148, D149 |
| 2 | x = 9.619
y = 1.174
z = 2.634 | I7, Y12, G13, V15, A26, V27, K28, F30, N37, N40, E41, I44, Y45, M50, I55, A56, F58, L75, V76, M77, E78, Y79, Y80, L113, I127, S128, H129, R130, I147, S148, D149, F150, G151, L152 |
| 3 | x = 0.326
y = -0.000
z = -18.072 | H52, D53, N54, R108, A111, Y112, E296 |
Molecular function (top 3 pockets)
Pocket number
|
Gene Ontology terms
|
| 1 | GO:0016773, GO:0016740, GO:0016772, GO:0016301, GO:0003824, GO:0004672, GO:0005488, GO:0032559, GO:0032553, GO:0032555, GO:0000166, GO:0005524, GO:0017076, GO:0030554, GO:0004674, GO:0005515 |
| 2 | GO:0032559, GO:0003824, GO:0004672, GO:0016740, GO:0000166, GO:0005524, GO:0017076, GO:0016301, GO:0016772, GO:0005488, GO:0032555, GO:0030554, GO:0016773, GO:0032553, GO:0004674, GO:0005515 |
| 3 | GO:0004674, GO:0003824, GO:0004672, GO:0016740, GO:0016301, GO:0016772, GO:0016773, GO:0005524, GO:0030554, GO:0000166, GO:0032553, GO:0032555, GO:0032559, GO:0017076, GO:0005488, GO:0005515 |
Virtual screening (top 3 compounds for each method)
|