2022 DOCK tutorial 1 with PDBID 6ME2

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UCSF Chimera is a software which aids the interactive 3D visualization, editing, and analysis of biological macromolecules.


(some info about DOCK)


(some info about the structure)

Required Software

(chimera, dock,...)

Seawulf: Getting Started

Basics of the Command Line/Terminal

Logging in and navigating Seawulf

File transfers to/from Seawulf

Chimera: Getting Started

Searching for/Downloading files from the PDB

The RCSB Protein Data Bank is a useful tool for searching for and downloading files containing the 3D structures of biological macromolecules. One can search for a molecule by using an exact 4 letter code (such as "6ME2") or by searching for a short description (such as "melatonin with ramelteon complex"). Note that there may be many molecules that fit a given description, so one may need to scroll through results shown after the search to find the one of interest.

(insert picture of PDB w/ search bar, results below after searching)

After finding the page for the structure of interest, one can download it in pdb or mol2 (or other) format by selecting the dark blue "Download Files" drop-down menu to the right of the page. Select the desired format, and the download will begin.

Opening and viewing PDB files

(show some screenshots and explain file types)

First-steps for visualizations in Chimera

Once one opens Chimera, they are met with a blue screen, and at the bottom right corner are two options called "Browse..." and "Fetch...". If the structure of interest is downloaded already to a local computer, choose "Browse..."; it is possible to download the structure from the PDB directly in Chimera using the "Fetch..." option, but note this requires knowledge of the 4-digit code for the structure listed in the PDB.

Saving sessions

(explain how to save all the configurations of a session)

Saving files: file formats

(explain mol2, pdb, etc, maybe some words about properly organizing folder structures and properly naming files in the process)

Dock Prep

Initial investigation/preparation

(put in here anything you notice when first opening up a sometimes messy structure--in 6ME2's case we had to remove detergents and water that were far from the of-interest binding site, handle non-standard amino acids, etc. Compare to the structure described in the literature to see if everything is accurate)

Isolating the ligand and receptor

(show how to create two separate files, one with just the ligand and one with just the receptor)

Adding Hydrogens

(show how to add hydrogens in the isolated structure files)

Adding Charges

(show how to add charges in the structures)