 |
| Predicted structure (top-ranked model) of CK1g1 with ATP docked into the top-ranked binding pocket. |
|
Threading (top 3 templates)
| Rank |
PDB-ID |
Sequence identity |
Z-score |
Confidence |
| 1 | 1ckiA | 59.1% | 16.64 | high |
| 2 | 1ia8A | 22.8% | 16.42 | high |
| 3 | 1xqzA | 20.8% | 15.87 | high |
Structure modeling (top 3 models)
| Model number |
C-score |
Confidence |
| 1 | 2.62 | high |
| 2 | -3.30 | low |
| 3 | -4.29 | low |
Binding pockets (top 3 pockets for the top-ranked model)
Pocket number
|
Pocket center
|
Binding residues |
| 1 | x = -9.923
y = 3.064
z = -4.570 | I7, G8, C9, G10, N11, F12, G13, L15, A28, K30, E44, Y48, P59, L75, E76, L77, L78, G79, P80, S81, D84, K123, E125, N126, L128, I143, D144 |
| 2 | x = -1.834
y = 5.566
z = 17.740 | G55, E56, G57, S107, E110, Y111 |
| 3 | x = -26.586
y = -0.249
z = -8.577 | F1, R2, V3, I29, L31, G65, C67, Y70, A72, V74 |
Molecular function (top 3 pockets)
Pocket number
|
Gene Ontology terms
|
| 1 | GO:0016773, GO:0003824, GO:0004672, GO:0016772, GO:0016740, GO:0016301, GO:0005524, GO:0032555, GO:0032553, GO:0000166, GO:0032559, GO:0030554, GO:0005488, GO:0017076, 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:0032559, GO:0004674, 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:0005515 |
Virtual screening (top 3 compounds for each method)
|