HADDOCK server status for docking run /4242424242/76693-pharm-based-small-molecule
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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Summary
HADDOCK clustered 20 structures in 10 cluster(s), which represents 10.0 % 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 -64.1 +/- 0.0
Cluster size 1
RMSD from the overall lowest-energy structure 0.0 +/- 0.0
Van der Waals energy -41.1 +/- 0.0
Electrostatic energy -8.6 +/- 0.0
Desolvation energy -6.8 +/- 0.0
Restraints violation energy 3.8 +/- 0.00
Buried Surface Area 794.0 +/- 0.0
Z-Score -2.2

Nr 1 best structure Download structure
Nr 2 best structure Download structure
Nr 3 best structure Download structure
Nr 4 best structure Download structure
Cluster 2

HADDOCK score -63.9 +/- 0.0
Cluster size 1
RMSD from the overall lowest-energy structure 0.1 +/- 0.0
Van der Waals energy -41.3 +/- 0.0
Electrostatic energy -8.3 +/- 0.0
Desolvation energy -6.8 +/- 0.0
Restraints violation energy 4.1 +/- 0.00
Buried Surface Area 790.9 +/- 0.0
Z-Score -1.5

Nr 1 best structure Download structure
Nr 2 best structure Download structure
Nr 3 best structure Download structure
Nr 4 best structure Download structure
Cluster 3

HADDOCK score -63.5 +/- 0.0
Cluster size 1
RMSD from the overall lowest-energy structure 0.1 +/- 0.0
Van der Waals energy -41.0 +/- 0.0
Electrostatic energy -8.4 +/- 0.0
Desolvation energy -6.6 +/- 0.0
Restraints violation energy 4.6 +/- 0.00
Buried Surface Area 796.7 +/- 0.0
Z-Score -0.1

Nr 1 best structure Download structure
Nr 2 best structure Download structure
Nr 3 best structure Download structure
Nr 4 best structure Download structure
Cluster 4

HADDOCK score -63.5 +/- 0.0
Cluster size 1
RMSD from the overall lowest-energy structure 0.2 +/- 0.0
Van der Waals energy -40.9 +/- 0.0
Electrostatic energy -7.4 +/- 0.0
Desolvation energy -7.5 +/- 0.0
Restraints violation energy 2.7 +/- 0.00
Buried Surface Area 786.4 +/- 0.0
Z-Score -0.1

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Nr 2 best structure Download structure
Nr 3 best structure Download structure
Nr 4 best structure Download structure
Cluster 5

HADDOCK score -63.4 +/- 0.0
Cluster size 1
RMSD from the overall lowest-energy structure 0.2 +/- 0.0
Van der Waals energy -41.2 +/- 0.0
Electrostatic energy -7.3 +/- 0.0
Desolvation energy -7.4 +/- 0.0
Restraints violation energy 4.5 +/- 0.00
Buried Surface Area 795.4 +/- 0.0
Z-Score 0.1

Nr 1 best structure Download structure
Nr 2 best structure Download structure
Nr 3 best structure Download structure
Nr 4 best structure Download structure
Cluster 6

HADDOCK score -63.4 +/- 0.0
Cluster size 1
RMSD from the overall lowest-energy structure 0.2 +/- 0.0
Van der Waals energy -40.5 +/- 0.0
Electrostatic energy -8.4 +/- 0.0
Desolvation energy -7.1 +/- 0.0
Restraints violation energy 5.3 +/- 0.00
Buried Surface Area 782.1 +/- 0.0
Z-Score 0.3

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Nr 2 best structure Download structure
Nr 3 best structure Download structure
Nr 4 best structure Download structure
Cluster 7

HADDOCK score -63.3 +/- 0.0
Cluster size 1
RMSD from the overall lowest-energy structure 0.2 +/- 0.0
Van der Waals energy -41.0 +/- 0.0
Electrostatic energy -7.6 +/- 0.0
Desolvation energy -7.3 +/- 0.0
Restraints violation energy 4.9 +/- 0.00
Buried Surface Area 785.0 +/- 0.0
Z-Score 0.7

Nr 1 best structure Download structure
Nr 2 best structure Download structure
Nr 3 best structure Download structure
Nr 4 best structure Download structure
Cluster 8

HADDOCK score -63.2 +/- 0.0
Cluster size 1
RMSD from the overall lowest-energy structure 0.1 +/- 0.0
Van der Waals energy -40.8 +/- 0.0
Electrostatic energy -8.2 +/- 0.0
Desolvation energy -6.8 +/- 0.0
Restraints violation energy 4.4 +/- 0.00
Buried Surface Area 786.5 +/- 0.0
Z-Score 0.9

Nr 1 best structure Download structure
Nr 2 best structure Download structure
Nr 3 best structure Download structure
Nr 4 best structure Download structure
Cluster 9

HADDOCK score -63.2 +/- 0.0
Cluster size 1
RMSD from the overall lowest-energy structure 0.2 +/- 0.0
Van der Waals energy -40.3 +/- 0.0
Electrostatic energy -8.4 +/- 0.0
Desolvation energy -6.9 +/- 0.0
Restraints violation energy 4.0 +/- 0.00
Buried Surface Area 809.2 +/- 0.0
Z-Score 0.9

Nr 1 best structure Download structure
Nr 2 best structure Download structure
Nr 3 best structure Download structure
Nr 4 best structure Download structure
Cluster 10

HADDOCK score -63.2 +/- 0.0
Cluster size 1
RMSD from the overall lowest-energy structure 0.2 +/- 0.0
Van der Waals energy -40.9 +/- 0.0
Electrostatic energy -7.6 +/- 0.0
Desolvation energy -7.2 +/- 0.0
Restraints violation energy 4.6 +/- 0.00
Buried Surface Area 791.9 +/- 0.0
Z-Score 1.1

Nr 1 best structure Download structure
Nr 2 best structure Download structure
Nr 3 best structure Download structure
Nr 4 best structure Download structure
/trinity/home/enmr/csb_webserver/data/results/haddock24/4242424242/76693-pharm-based-small-molecule/structures/it1 Processing done /trinity/home/enmr/csb_webserver/data/results/haddock24/4242424242/76693-pharm-based-small-molecule/structures/it1/analysis
Note that HADDOCK results are deleted after one week.