 |
| Predicted structure (top-ranked model) of MAP3K2 with ATP docked into the top-ranked binding pocket. |
|
Threading (top 3 templates)
| Rank |
PDB-ID |
Sequence identity |
Z-score |
Confidence |
| 1 | 1ia8A | 26.3% | 16.03 | high |
| 2 | 1h1wA | 26.5% | 15.79 | high |
| 3 | 1apmE | 28.1% | 15.66 | high |
Structure modeling (top 3 models)
| Model number |
C-score |
Confidence |
| 1 | 2.57 | high |
| 2 | -4.10 | low |
| 3 | -4.44 | low |
Binding pockets (top 3 pockets for the top-ranked model)
Pocket number
|
Pocket center
|
Binding residues |
| 1 | x = -8.731
y = 4.121
z = -4.195 | L7, G8, Q9, G10, A11, F12, G13, V15, A28, K30, E51, L55, V64, M82, E83, Y84, M85, P86, G88, S89, D92, K130, A132, N133, L135, G145, D146 |
| 2 | x = 2.912
y = 9.114
z = 15.978 | H60, E61, R62, E114, H117, Y118, L256 |
| 3 | x = -26.153
y = 4.814
z = -5.754 | W1, R2, L3, V29, Q31, L70, D72, T77, S79, F81 |
Molecular function (top 3 pockets)
Pocket number
|
Gene Ontology terms
|
| 1 | GO:0016740, GO:0004672, GO:0016773, GO:0016772, GO:0016301, GO:0003824, GO:0032555, GO:0017076, GO:0005524, GO:0032559, GO:0005488, GO:0000166, GO:0032553, GO:0030554, GO:0004674, GO:0005515 |
| 2 | 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 |
| 3 | GO:0005524, GO:0017076, GO:0032559, GO:0004674, GO:0016301, GO:0016772, GO:0005488, GO:0003824, GO:0032555, GO:0030554, GO:0016773, GO:0004672, GO:0016740, GO:0032553, GO:0000166, GO:0005515 |
Virtual screening (top 3 compounds for each method)
|