 |
| Predicted structure (top-ranked model) of JAK1~b with ATP docked into the top-ranked binding pocket. |
|
Threading (top 3 templates)
| Rank |
PDB-ID |
Sequence identity |
Z-score |
Confidence |
| 1 | 1ad5A | 27.2% | 23.54 | high |
| 2 | 1m14A | 24.0% | 17.02 | high |
| 3 | 1jpaA | 29.2% | 16.90 | high |
Structure modeling (top 3 models)
| Model number |
C-score |
Confidence |
| 1 | 2.48 | high |
| 2 | -1.60 | low |
| 3 | -5.03 | low |
Binding pockets (top 3 pockets for the top-ranked model)
Pocket number
|
Pocket center
|
Binding residues |
| 1 | x = -8.373
y = 0.775
z = -5.884 | L7, G8, R9, G10, T11, R12, I15, I38, K40, A56, V69, E85, E86, F87, V88, E89, G90, G91, P92, L95, C134, K136, N137, L139, S156, D157 |
| 2 | x = -6.982
y = -5.487
z = -0.932 | L7, R12, T13, I15, I38, L39, K40, L42, I49, A52, F53, E55, A56, M59, M60, V63, I68, V69, L71, M83, V84, E85, E86, F87, V88, L123, L128, V129, H130, G131, L155, S156, D157, P158, G159, I160 |
| 3 | x = -1.098
y = 9.371
z = 15.269 | H65, K66, H67, S118, S121, Y122, M260 |
Molecular function (top 3 pockets)
Pocket number
|
Gene Ontology terms
|
| 1 | GO:0003824, GO:0004672, GO:0016301, GO:0016772, GO:0016773, GO:0016740, GO:0005488, GO:0000166, GO:0017076, GO:0032555, GO:0032559, GO:0032553, GO:0030554, GO:0005524, 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)
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