2022 DOCK tutorial 3 with PDBID 1X70

System Preparation

Fetching 1X70 Open Chimera: File > Fetch By Id > 1X70

Surface Generation & Spheres

This section details the generation of sphere files which will be used to describe where you are trying to DOCK to on your protein.

Surface Generation In Chimera: Load 1X70 w/o Hydrogens > actions > show > surface

The VDW surface for 1X70 that will be used to generate the sphere files.

Then you will write a DMS (Molecular Surface) File With the surface generated in Chimera: Tools > Structure Editing > Write DMS

Now you should have a DMS file for the next step.

Sphere Generation To generate spheres make the following input file: "INSPH" - 1X70_dms.dms #Molecular Surface File R X #Surface points from the DMS file to use in sphere generation ( 0 #Minimum radius between spheres 4.0 #Maximum radius of sphere 1.4 #Minimum radius of sphere 1X70_wo_H.sph #Output sphere file End of File (EOF)

For more information on sphere generation see: https://dock.compbio.ucsf.edu/DOCK_6/tutorials/sphere_generation/generating_spheres.htm

The .sph file should give you something similar to the following image if you load it up over your protein in Chimera:

The spheres representing the empty space within the protein.

Sphere Selection

Energy Minimization for the ligand

File:Placeholder

Placeholder Text

Docking & Virtual Screening

Rigid Docking

File:Placeholder.png

placeholder text

Fixed Anchor Docking

File:Place holder.png

there is no figure here

Flexible Docking

File:.png

placeholder text

Placeholder

[[File:|thumb|center|800px|image placeholder]]

Placeholder

File:Mpi minimized.png

the image shows