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HADDOCK server status for job "PRE5-PUP2-MS-interface"


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).

and add the following acknowledgment:

The FP7 WeNMR (project# 261572), H2020 West-Life (project# 675858) and the EOSC-hub (project# 777536) European e-Infrastructure projects are acknowledged for the use of their web portals, which make use of the EGI infrastructure with the dedicated support of CESNET-MetaCloud, INFN-PADOVA, NCG-INGRID-PT, TW-NCHC, SURFsara and NIKHEF, and the additional support of the national GRID Initiatives of Belgium, France, Italy, Germany, the Netherlands, Poland, Portugal, Spain, UK, Taiwan and the US Open Science Grid.

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Post-processing: SUCCESS

Summary

HADDOCK clustered 148 structures in 10 cluster(s), which represents 74 % of the water-refined models HADDOCK generated. Note that currently the maximum number of models considered for clustering is 200.

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.

You can also download all cluster files (best 4 of the top 10 cluster(s)).


Cluster 2

HADDOCK score -112.8 +/- 7.0
Cluster size 32
RMSD from the overall lowest-energy structure 0.7 +/- 0.4
Van der Waals energy -72.2 +/- 10.6
Electrostatic energy -220.6 +/- 46.5
Desolvation energy -12.8 +/- 4.5
Restraints violation energy 162.9 +/- 15.9
Buried Surface Area 2641.6 +/- 75.5
Z-Score -2.1

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 6

HADDOCK score -82.9 +/- 2.2
Cluster size 11
RMSD from the overall lowest-energy structure 15.6 +/- 0.4
Van der Waals energy -40.7 +/- 6.6
Electrostatic energy -262.6 +/- 28.3
Desolvation energy -3.5 +/- 2.1
Restraints violation energy 138.0 +/- 65.6
Buried Surface Area 1392.6 +/- 130.1
Z-Score -0.8

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 10

HADDOCK score -73.0 +/- 6.5
Cluster size 4
RMSD from the overall lowest-energy structure 18.8 +/- 0.5
Van der Waals energy -57.1 +/- 4.8
Electrostatic energy -158.0 +/- 23.1
Desolvation energy -6.3 +/- 2.6
Restraints violation energy 219.9 +/- 83.6
Buried Surface Area 2234.8 +/- 122.2
Z-Score -0.4

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 4

HADDOCK score -72.8 +/- 3.8
Cluster size 16
RMSD from the overall lowest-energy structure 20.2 +/- 0.2
Van der Waals energy -54.0 +/- 6.6
Electrostatic energy -197.4 +/- 40.2
Desolvation energy 8.3 +/- 3.8
Restraints violation energy 124.2 +/- 35.2
Buried Surface Area 2186.9 +/- 176.1
Z-Score -0.4

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 5

HADDOCK score -64.0 +/- 10.1
Cluster size 11
RMSD from the overall lowest-energy structure 6.0 +/- 0.2
Van der Waals energy -21.8 +/- 2.0
Electrostatic energy -306.6 +/- 28.6
Desolvation energy 3.7 +/- 1.9
Restraints violation energy 154.7 +/- 41.1
Buried Surface Area 2036.3 +/- 123.7
Z-Score 0.0

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 1

HADDOCK score -61.8 +/- 5.2
Cluster size 39
RMSD from the overall lowest-energy structure 21.2 +/- 0.4
Van der Waals energy -47.8 +/- 8.0
Electrostatic energy -110.0 +/- 16.7
Desolvation energy -17.6 +/- 3.3
Restraints violation energy 256.2 +/- 57.6
Buried Surface Area 1536.4 +/- 185.8
Z-Score 0.1

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 3

HADDOCK score -57.5 +/- 2.9
Cluster size 18
RMSD from the overall lowest-energy structure 21.2 +/- 0.0
Van der Waals energy -39.4 +/- 7.5
Electrostatic energy -117.8 +/- 19.6
Desolvation energy -14.7 +/- 1.3
Restraints violation energy 202.7 +/- 29.9
Buried Surface Area 1484.7 +/- 121.1
Z-Score 0.3

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 9

HADDOCK score -50.4 +/- 9.8
Cluster size 5
RMSD from the overall lowest-energy structure 14.3 +/- 0.6
Van der Waals energy -33.0 +/- 9.3
Electrostatic energy -146.2 +/- 33.2
Desolvation energy -4.8 +/- 4.2
Restraints violation energy 167.2 +/- 61.4
Buried Surface Area 1292.7 +/- 123.3
Z-Score 0.6

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 8

HADDOCK score -48.6 +/- 3.0
Cluster size 6
RMSD from the overall lowest-energy structure 18.2 +/- 0.5
Van der Waals energy -30.0 +/- 7.6
Electrostatic energy -215.1 +/- 34.4
Desolvation energy 8.1 +/- 2.7
Restraints violation energy 163.4 +/- 28.2
Buried Surface Area 1525.6 +/- 61.7
Z-Score 0.7

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 7

HADDOCK score -22.1 +/- 3.6
Cluster size 6
RMSD from the overall lowest-energy structure 11.6 +/- 0.5
Van der Waals energy -29.8 +/- 6.9
Electrostatic energy -48.4 +/- 9.5
Desolvation energy -9.7 +/- 2.1
Restraints violation energy 270.4 +/- 47.2
Buried Surface Area 1320.4 +/- 143.0
Z-Score 1.9

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Model Analysis


Cluster Analysis