 |
| Predicted structure (top-ranked model) of PCTAIRE3 with ATP docked into the top-ranked binding pocket. |
|
Threading (top 3 templates)
| Rank |
PDB-ID |
Sequence identity |
Z-score |
Confidence |
| 1 | 1a9u_ | 34.7% | 18.34 | high |
| 2 | 1howA | 27.3% | 16.85 | high |
| 3 | 1z57A | 25.4% | 16.41 | high |
Structure modeling (top 3 models)
| Model number |
C-score |
Confidence |
| 1 | 2.64 | high |
| 2 | -3.30 | low |
| 3 | -5.55 | low |
Binding pockets (top 3 pockets for the top-ranked model)
Pocket number
|
Pocket center
|
Binding residues |
| 1 | x = -12.471
y = 2.168
z = -4.718 | L7, G8, E9, G10, T11, Y12, V15, A28, K30, E47, V60, F76, E77, Y78, L79, D80, S81, D82, Q85, K124, Q126, N127, L129, A139, D140 |
| 2 | x = -4.969
y = 9.856
z = 16.566 | H56, A57, N58, R108, A111, Y112, L277 |
| 3 | x = -22.166
y = 8.084
z = 3.804 | N25, L26, V27, H63, E77, Y78, D80 |
Molecular function (top 3 pockets)
Pocket number
|
Gene Ontology terms
|
| 1 | GO:0003824, GO:0004672, GO:0016773, GO:0016301, GO:0016772, GO:0016740, GO:0005488, GO:0005524, GO:0032553, GO:0030554, GO:0000166, GO:0032559, GO:0032555, 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:0004676, GO:0005515 |
Virtual screening (top 3 compounds for each method)
|