 |
| Predicted structure (top-ranked model) of ChaK1 with ATP docked into the top-ranked binding pocket. |
|
Threading (top 3 templates)
| Rank |
PDB-ID |
Sequence identity |
Z-score |
Confidence |
| 1 | 1ia9A | 98.6% | 50.11 | high |
| 2 | 1mruA | 12.1% | 7.68 | high |
| 3 | 1howA | 7.2% | 7.34 | high |
Structure modeling (top 3 models)
| Model number |
C-score |
Confidence |
| 1 | 3.73 | high |
Binding pockets (top 3 pockets for the top-ranked model)
Pocket number
|
Pocket center
|
Binding residues |
| 1 | x = -3.221
y = -1.899
z = 8.322 | E21, M22, G23, G24, G25, L26, R27, A29, I49, K51, E77, F105, E123, E124, C125, M126, T127, G128, E129, F130, L171, G173, T179, D180, P181 |
| 2 | x = 12.536
y = -10.692
z = -8.225 | T88, S102, P103, F154, W157, T158, C219 |
| 3 | x = -2.138
y = 4.704
z = 3.743 | G25, L26, R27, I49, I50, K51, F53, S62, H72, L73, E77, Q80, Q81, R104, F105, A121, E123, E124, C125, M126, L166, L167, V168, T179, D180, P181, S182 |
Molecular function (top 3 pockets)
Pocket number
|
Gene Ontology terms
|
| 1 | GO:0016301, GO:0003824, GO:0016773, GO:0016772, GO:0016740, GO:0004672, GO:0005524, GO:0032559, GO:0032553, GO:0032555, GO:0030554, GO:0017076, GO:0000166, GO:0005488, GO:0004674 |
| 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:0016301, GO:0016772, GO:0005488, GO:0003824, GO:0032555, GO:0030554, GO:0016773, GO:0004672, GO:0016740, GO:0032553, GO:0000166, GO:0004674 |
Virtual screening (top 3 compounds for each method)
|