- HADDOCK server status for docking run /4242424242/E2A-HPR
- Status: FINISHED
- Your HADDOCK run has successfully completed. The complete run can be downloaded as a gzipped tar file here. The file containing your docking parameters is here.
- Please cite the following paper in your work:
G.C.P van Zundert, J.P.G.L.M. Rodrigues, M. Trellet, C. Schmitz, P.L. Kastritis, E. Karaca, A.S.J. Melquiond, M. van Dijk, S.J. de Vries and A.M.J.J. Bonvin (2016).
"The HADDOCK2.2 webserver: User-friendly integrative modeling of biomolecular complexes."
J. Mol. Biol., 428, 720-725 (2015).
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- Please also consider giving us some feedback by filling our online survey.
- Looking to learn more about HADDOCK? Consider then applying to the following workshop:
- EMBO practical course on integrative modelling in Barcelona - July 2-6 2018
- Summary
- HADDOCK clustered 174 structures in 9 cluster(s), which represents 87.0 % of the water-refined models HADDOCK generated. Note that currently the maximum number of models considered for clustering is 200.
- WARNING: Clustering with default parameters did not produce any cluster, cluster minimum size went from 4 to
- The statistics of the top 10 clusters are shown below. The top cluster is the most reliable according to HADDOCK.
Its Z-score indicates how many standard deviations from the average this cluster is located in terms of score
(the more negative the better).
- A graphical representation of the results is also provided at the bottom of the page.
- Cluster 1
| HADDOCK score |
-147.2 +/- 4.6 |
| Cluster size |
50 |
| RMSD from the overall lowest-energy structure |
1.4 +/- 1.4 |
| Van der Waals energy |
-37.5 +/- 8.2 |
| Electrostatic energy |
-503.7 +/- 40.6 |
| Desolvation energy |
-10.9 +/- 1.2 |
| Restraints violation energy |
19.5 +/- 13.38 |
| Buried Surface Area |
1621.6 +/- 114.5 |
| Z-Score |
-2.4 |
- Cluster 3
| HADDOCK score |
-115.8 +/- 0.8 |
| Cluster size |
34 |
| RMSD from the overall lowest-energy structure |
8.8 +/- 0.4 |
| Van der Waals energy |
-32.2 +/- 5.1 |
| Electrostatic energy |
-352.2 +/- 46.0 |
| Desolvation energy |
-15.1 +/- 5.2 |
| Restraints violation energy |
19.6 +/- 12.38 |
| Buried Surface Area |
1465.0 +/- 79.0 |
| Z-Score |
-0.8 |
- Cluster 2
| HADDOCK score |
-101.3 +/- 3.5 |
| Cluster size |
34 |
| RMSD from the overall lowest-energy structure |
10.7 +/- 0.2 |
| Van der Waals energy |
-32.6 +/- 5.8 |
| Electrostatic energy |
-305.8 +/- 17.8 |
| Desolvation energy |
-11.1 +/- 1.4 |
| Restraints violation energy |
35.9 +/- 22.43 |
| Buried Surface Area |
1592.9 +/- 71.0 |
| Z-Score |
-0.1 |
- Cluster 4
| HADDOCK score |
-99.7 +/- 6.7 |
| Cluster size |
15 |
| RMSD from the overall lowest-energy structure |
3.0 +/- 0.3 |
| Van der Waals energy |
-34.8 +/- 3.8 |
| Electrostatic energy |
-276.1 +/- 60.3 |
| Desolvation energy |
-13.5 +/- 4.7 |
| Restraints violation energy |
37.5 +/- 11.85 |
| Buried Surface Area |
1529.0 +/- 62.4 |
| Z-Score |
0.0 |
- Cluster 5
| HADDOCK score |
-97.3 +/- 8.7 |
| Cluster size |
14 |
| RMSD from the overall lowest-energy structure |
2.4 +/- 0.5 |
| Van der Waals energy |
-20.6 +/- 6.2 |
| Electrostatic energy |
-310.6 +/- 71.6 |
| Desolvation energy |
-18.0 +/- 3.5 |
| Restraints violation energy |
33.6 +/- 25.93 |
| Buried Surface Area |
1245.0 +/- 123.3 |
| Z-Score |
0.1 |
- Cluster 8
| HADDOCK score |
-86.8 +/- 15.8 |
| Cluster size |
4 |
| RMSD from the overall lowest-energy structure |
9.9 +/- 0.4 |
| Van der Waals energy |
-30.6 +/- 5.7 |
| Electrostatic energy |
-245.1 +/- 47.9 |
| Desolvation energy |
-13.2 +/- 2.5 |
| Restraints violation energy |
59.5 +/- 44.19 |
| Buried Surface Area |
1414.6 +/- 84.2 |
| Z-Score |
0.7 |
- Cluster 9
| HADDOCK score |
-86.4 +/- 14.6 |
| Cluster size |
4 |
| RMSD from the overall lowest-energy structure |
8.7 +/- 0.7 |
| Van der Waals energy |
-23.1 +/- 6.2 |
| Electrostatic energy |
-260.3 +/- 70.8 |
| Desolvation energy |
-13.9 +/- 2.1 |
| Restraints violation energy |
27.3 +/- 26.56 |
| Buried Surface Area |
1210.6 +/- 177.6 |
| Z-Score |
0.7 |
- Cluster 7
| HADDOCK score |
-85.4 +/- 1.7 |
| Cluster size |
5 |
| RMSD from the overall lowest-energy structure |
3.8 +/- 0.3 |
| Van der Waals energy |
-23.5 +/- 7.5 |
| Electrostatic energy |
-292.9 +/- 58.5 |
| Desolvation energy |
-10.0 +/- 5.0 |
| Restraints violation energy |
66.5 +/- 32.98 |
| Buried Surface Area |
1201.3 +/- 41.8 |
| Z-Score |
0.7 |
- Cluster 6
| HADDOCK score |
-80.2 +/- 7.5 |
| Cluster size |
5 |
| RMSD from the overall lowest-energy structure |
10.4 +/- 0.4 |
| Van der Waals energy |
-36.8 +/- 5.8 |
| Electrostatic energy |
-166.3 +/- 44.2 |
| Desolvation energy |
-16.5 +/- 4.2 |
| Restraints violation energy |
63.7 +/- 13.90 |
| Buried Surface Area |
1366.3 +/- 42.4 |
| Z-Score |
1.0 |
/trinity/home/enmr/csb_webserver/data/results/haddock24/4242424242/E2A-HPR/structures/it1/water
Processing done
/trinity/home/enmr/csb_webserver/data/results/haddock24/4242424242/E2A-HPR/structures/it1/water/analysis
- Results analysis
- The results and graphics presented below are based on water-refined models generated by HADDOCK. The clusters (indicated in color in the graphs) are calculated based on the interface-ligand RMSDs calculated by HADDOCK, with the interface defined automatically based on all observed contacts. The various structural analysis (FCC, i-RMSD and l-RMSD) are made with respect to the best HADDOCK model (the one with the lowest HADDOCK score).
- Supplementary information:
- i-RMSD -> interface-RMSD calculated on the backbone (CA,C,N,O,P) atoms of all residues involved in intermolecular contact using a 10Å cutoff
l-RMSD -> ligand-RMSD calculated on the backbone atoms (CA,C,N,O,P) of all (N>1) molecules after fitting on the backbone atoms of the first (N=1) molecule
FCC -> Fraction of common contacts. The intermolecular contacts are defined based on the best HADDOCK model using a 5Å cutoff (see Rodrigues et al, Proteins 2012)
a.u. -> Arbitrary Units
The cluster averages and standard deviations are indicated by colored dots with associated error bars. The average values are calculated on the best 4 structures of each clusters (based on the HADDOCK score).
