Query
Ligand CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4c(cccc4F)F
Target 5hie_modified.pdb
Method Attracting Cavities 2.0
Date October 11, 2024, 12:48 pm UTC
Parameters:
Box center: -48 - -3 - 72 Sampling exhaustivity: medium Number of RIC: 1
Box size: 20 - 20 - 20 Cavity prioritization: buried
If you publish these results, please, cite the following papers:

Bugnon M, Röhrig UF, Goullieux M, Perez MAS, Daina A, Michielin O, Zoete V. SwissDock 2024: major enhancements for small-molecule docking with Attracting Cavities and AutoDock Vina. Nucleic Acids Res. 2024

Ligand
Results
How to understand your results:

The 3D panel below displays the structure of the targeted protein. It is followed by two tables containing the ligand poses calculated by Attracting Cavities 2.0:
  • Best members where you have the best member of each cluster and you can choose the number of cluster to display
  • By cluster where you have a table containing all members of a cluster, and you can choose the cluster to display
You can click on a line of this table to display the corresponding ligand pose in the 3D panel. The latter can be hidden by clicking again on the table line. It is possible to display or hide molecular interactions between the ligand in its current pose and the surrounding target residues by clicking on the corresponding button below the 3D panel. Several poses can be displayed at the same time for comparison, shift+click on the line you want to add.

The dock4 file can be read in Chimera with Tools>Surface/Binding Analysis/ViewDock select your dock4 and in ChimeraX with the command line: "open result.dock4 format swissdock" then "viewdockx".
How to understand your results:

The 3D panel below displays the structure of the targeted protein. It is followed by a table containing the ligand poses calculated by AutoDock Vina. You can click on a line of this table to display the corresponding ligand pose in the 3D panel. The latter can be hidden by clicking again on the table line. It is possible to display or hide molecular interactions between the ligand in its current pose and the surrounding target residues by clicking on the corresponding button below the 3D panel. Several poses can be displayed at the same time for comparison, shift+click on the line you want to add.
Export your results:
 
Hydrogen bonds
Ionic interactions
Cation-π interactions
Hydrophobic contacts
π-stacking interactions
Show protein surface
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Number of displayed clusters:  

Cluster number Cluster member AC Score SwissParam Score
Choose a cluster number:  

Cluster number Cluster member AC Score SwissParam Score