- HADDOCK server status for docking run /8367840278/tutorial_1ACB
- 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).- How would you rate your experience with our portal? sentiment_very_dissatisfied sentiment_dissatisfied sentiment_neutral sentiment_satisfied sentiment_very_satisfied Thank you!done
- Questions / feedback ? ask.bioexcel.eu
- Summary
- HADDOCK clustered 50 structures in 1 cluster(s), which represents 100.0 % 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.
- Please cite the following paper in your work:
- Cluster 1
| HADDOCK score | -29.5 +/- 11.2 |
| Cluster size | 50 |
| RMSD from the overall lowest-energy structure | 0.5 +/- 0.3 |
| Van der Waals energy | -50.7 +/- 4.8 |
| Electrostatic energy | -111.1 +/- 28.9 |
| Desolvation energy | -19.4 +/- 8.4 |
| Restraints violation energy | 627.6 +/- 50.31 |
| Buried Surface Area | 1736.7 +/- 30.8 |
| Z-Score | 0.0 |
| Nr 1 best structure | Download structure |
| Nr 2 best structure | Download structure |
| Nr 3 best structure | Download structure |
| Nr 4 best structure | Download structure |
- 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).