 |
| Predicted structure (top-ranked model) of PDHK3 with ATP docked into the top-ranked binding pocket. |
|
Threading (top 3 templates)
| Rank |
PDB-ID |
Sequence identity |
Z-score |
Confidence |
| 1 | 1gjvA | 43.8% | 23.98 | high |
| 2 | 1jm6A | 78.3% | 23.17 | high |
| 3 | 2c2aA | 21.7% | 19.23 | high |
Structure modeling (top 3 models)
| Model number |
C-score |
Confidence |
| 1 | 2.28 | high |
| 2 | 0.06 | medium |
| 3 | 0.63 | medium |
Binding pockets (top 3 pockets for the top-ranked model)
Pocket number
|
Pocket center
|
Binding residues |
| 1 | x = -5.703
y = -1.103
z = 2.854 | E12, L13, K15, N16, S17, R19, A20, E23, D52, G55, G56, V57, K61, L65, F66, Y70, S71, A87, G88, G90, Y91, G92, L93, P94, L109, T117, A119 |
| 2 | x = 5.333
y = 14.037
z = 3.563 | L38, T40, S47, K49, S51, K108, Y110, D118, V120 |
| 3 | x = 24.085
y = 6.614
z = -7.082 | L41, G42, K43, E44, D45, A125, L126 |
Molecular function (top 3 pockets)
Pocket number
|
Gene Ontology terms
|
| 1 | GO:0005524, GO:0032555, GO:0005488, GO:0030554, GO:0000166, GO:0032553, GO:0017076, GO:0032559, GO:0005515, GO:0051082 |
| 2 | GO:0032559, GO:0051082, GO:0000166, GO:0005524, GO:0017076, GO:0005488, GO:0032555, GO:0030554, GO:0032553, GO:0005515 |
Virtual screening (top 3 compounds for each method)
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