 |
| Predicted structure (top-ranked model) of CDK5 with ATP docked into the top-ranked binding pocket. |
|
Threading (top 3 templates)
| Rank |
PDB-ID |
Sequence identity |
Z-score |
Confidence |
| 1 | 1a9u_ | 37.2% | 18.25 | high |
| 2 | 1dawA | 32.2% | 17.04 | high |
| 3 | 1howA | 28.8% | 16.53 | high |
Structure modeling (top 3 models)
| Model number |
C-score |
Confidence |
| 1 | 2.65 | high |
| 2 | -3.09 | low |
| 3 | -3.48 | low |
Binding pockets (top 3 pockets for the top-ranked model)
Pocket number
|
Pocket center
|
Binding residues |
| 1 | x = -12.191
y = -2.731
z = 4.868 | I7, G8, E9, G10, T11, Y12, V15, A28, K30, E48, V61, F77, E78, F79, C80, D81, Q82, D83, K86, K125, Q127, N128, L130, A140, D141 |
| 2 | x = -10.303
y = 3.783
z = 0.841 | I7, Y12, G13, V15, A28, L29, K30, V32, S44, R47, E48, L51, L52, L55, I60, V61, L63, L75, V76, F77, E78, F79, C80, C114, V119, L120, H121, R122, L139, A140, D141, F142, G143, L144 |
| 3 | x = -4.494
y = -9.283
z = -16.919 | H57, K58, N59, K109, G112, F113, L278 |
Molecular function (top 3 pockets)
Pocket number
|
Gene Ontology terms
|
| 1 | GO:0003824, GO:0016773, GO:0004672, GO:0016772, GO:0016301, GO:0016740, GO:0005488, GO:0030554, GO:0005524, GO:0000166, GO:0032553, GO:0017076, GO:0032559, GO:0032555, 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)
|