Difference between revisions of "2021 DOCK tutorial 3 with PDBID 1S19"
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Revision as of 10:02, 23 February 2021
Developed by Irwin D. Kuntz, Jr. and colleagues at UCSF, DOCK is a program used to dock molecules to one another. Docking is a process in which given a small molecule or ligand in the active site of a receptor, the program will try to predict the lowest-energy binding mode of the ligand to the receptor. This process is very important in drug discovery as small molecules that bind to or interact with the active site of a receptor associated with a disease could inhibit its function, acting as a drug. DOCK is a particularly helpful tool as it is used to screen massive libraries of molecules, containing millions of compounds, against a receptor to identify the most promising drug lead compounds.
DOCK historically used a geometric matching algorithm to superimpose the ligand onto a negative image of the active site of the receptor. Over the years, features were added that would improve the programs ability to find the lowest-energy binding mode. Somem of these features include force-field based scoring, on-the-fly optimization and an algorithm for flexible ligand docking.
In this tutorial DOCK6 will be used. New features for DOCK6 include: additional scoring options during minimization; DOCK 3.5 scoring-including Delphi electrostatics, ligand conformational entropy corrections, ligand desolvation, receptor desolvation; Hawkins-Cramer-Truhlar GB/SA solvation scoring with optional salt screening and more (see UCSF DOCK). These new features improved the programs ability to predict binding poses.
This tutorial will use PDB code: 1S19. 1S19 is the crystal structure of VDR ligand binding domain complexed to calcipotriol. The resolution is 2.10 Å. Click Download Files -> PDB Format to download PDB file.
[Paragraph about Chimera]
[Brief thing on creating the different folders]
Preparing the Ligand and Receptor
Download the structure of 1S19 from the Protein Data Bank (PDB) File:Example.jpg