Practical Macromolecular 3D Structure Visualization & Structural Bioinformatics
A Two-Day Workshop -- University of Massachusetts, Amherst

Group I (filled): Monday June 11 & Thursday June 14, 2012.
Group II (filled): Monday June 18 & Thursday June 21, 2012.
Both Groups: 9:00 AM - 1:00 PM, Integrated Sciences Building 321.

Bringing A Laptop Computer Is Encouraged (details, registration)

Eric Martz, Ph.D.: Lead Instructor.
principal author of FirstGlance in Jmol, MolviZ.Org and team member of Proteopedia.Org.
Professor Emeritus, University of Massachusetts, Amherst -- Hasbrouck 121 --

This document is on-line:

Please see the Course Announcement

Objectives: Participants will use highly user-friendly software for visual investigation of 3D molecular structures of proteins, nucleic acids, and their interactions with each other and with ligands, substrates, and drugs; and of protein evolutionary conservation. Hands-on experience will be largely with molecules of each participant's choosing. Participants will learn how to create publication-quality molecular images, rotating molecules in Powerpoint slides, and custom interactive molecular scenes on-line in Jmol.

Software: All software in this course is free, genuinely user-friendly, and works on Windows, Mac OS X, or linux.

Level & Pace: This workshop is designed for faculty, postdocs, research staff and graduate students familiar with basic biochemistry, but with no previous molecular visualization software experience. It progresses rapidly to powerful tools that will be of interest to specialists in protein structure and bioinformatics. Experienced participants are encouraged to work at their own speed, ahead of the group -- there is plenty of power to discover within these tools!

    Get Started Individually At Proteopedia

    Before we start the next section together, while the group is getting organized ...

  1. Go to Proteopedia.Org.
  2. If you do not see a rotating molecule, raise your hand to get help with java.
  3. Take a look around Proteopedia.
  4. Try searching for one of your favorite molecules.

  5. Workshop Startup (Powerpoint Slides)

  6. Workshop Overview

  7. Workshop Overview (Powerpoint Slides)

  8. Proteopedia.Org Part I: The best place to begin understanding any macromolecule's structure.
    Protein Data Bank & PDB Codes
    Crystallographic Resolution

  9. The Protein Data Bank (PDB) -- World Wide: -- USA:RCSB -- Japan:PDBj -- Europe:PDBe
  10. PDB identification code examples:
  11. Proteopedia.Org: The best place to start exploring any macromolecule!

  12. X-Ray Crystallography: Resolution, Uncertainty, Quality Assessment
    Finding published molecules of interest
    Each participant should find a molecule of personal interest.

  13. Searching for Molecules
    Use the sequence of your protein to search for 3D structures.
    Write down the PDB code(s)!
    Not for sequence searching, but sometimes useful.
  14. Can't find an empirical 3D model for your sequence?
  15. Browsing Molecules: Good places for students to choose molecules for class assignments.

    Overview of Popular Molecular Visualization Software
    Quick comparisons with other programs you've heard about.
    We'll skip this section. It is here for reference.

    Web Browser Software:
  16. Jmol java applet.
    1. Nothing to install except java, works in all popular browsers, Windows, Mac OS X, or linux.
    2. Free, open source (user community "owns" it), actively developed.
    3. FirstGlance in Jmol ( is a user interface, or "wrapper".
    4. FirstGlance in Jmol designed for journals (used by Nature and others), very easy to use, has limited set of "canned" views.
    5. FirstGlance is much easier to use than is Jmol by itself, for example under Display Options at the Protein Data Bank.
    6. Best thing for proteins since 2004.     Jmol.Org     Sites Using Jmol (growing rapidly!)     How to Use Jmol By Itself.
  17. Chime browser plugin.
    1. Obsolete! Windows only; none for Mac OS X. No longer developed.     Requires installation.     Was widely used when it was the best available: 1996-2004.
    2. Free but proprietary closed source (user community has no control), little development since 1998.
  18. Others..

    Stand-Alone Software:
  19. Jmol Application (Jmol.Org)
    1. Effective use requires learning a complex command language. Useful for experts. The rest of us should use Proteopedia (contains Jmol) and FirstGlance in Jmol.
    2. Works in Windows, Mac OS X, or linux.
    3. Free, open source (user community "owns" it), actively developed.
  20. PyMol ( Popular with crystallographers because of its power and gorgeous publication-quality images. User friendliness: poor. Documentation: not up to date. Not free (except for teaching); open source. Polyview-3D offers a user-friendly form for making images with PyMol.
  21. Chimera: Powerful, popular, great for fitting atomic-resolution models into electron microscopic electron density maps. User friendliness: moderate. Publication-quality images. Free for non-profit, government, or personal use.
  22. RasMol: Best available from 1993-1997. User friendliness: poor. Documentation: good. Free and open source.
  23. DeepView also known as Swiss PDB-Viewer: Powerful modeling capabilities (see Molecular Modeling below). User friendliness: poor. Documentation: good. Free but proprietary source.
  24. COOT (Crystallographic Object-Oriented Toolkit) recently very popular with crystallographers for model-building from electron density maps. Open source (GNU GPL).
  25. Many others: home pages.

    Review of Protein Chemistry and Structure.
    We'll do this quickly. The links are for participants who are educators.

  26. Central Dogma: DNA mRNA Protein.     DNA structure in Jmol / Estructura del ADN
  27. 20 Amino acids
  28. Polypeptide chain geometry and steric restrictions
  29. Covalent and non-covalent chemical bonds
  30. Typical hydrogen bond within a protein: hydrogen donor atom is covalently bonded to hydrogen; acceptor atom is not. In proteins, donor-acceptor distance can be 2.5 to 3.5 Å.
  31. Secondary Structure
  32. Folding: hydrophobic collapse
  33. Protein folds cannot be reliably predicted from sequence alone (using ab initio theory).

  34. Evolutionary Conservation: ConSurfDB & ConSurf
      Glycolytic enzyme enolase (4enl): evolutionary conservation and variability from ConSurf. More..

  35. Identifying Functional Sites & Seeing Protein Evolution:
    1. In Proteopedia, show Evolutionary Conservation for
    2. 4enl (enolase), and 1qdq (cathepsin B, noting the conserved surface Gly, Pro -- Why?).
    3. ConSurf's Mechanism: Simplified;   Details;   Technical.
    4. Note the Caveats in Proteopedia's Evolutionary Conservation.
    5. There are two ConSurf Servers:
      1. ConSurfDB (DataBase)
        • Pre-calculated for every chain in the PDB.
        • Results are shown in Proteopedia.
        • Multiple Sequence Alignments typically include proteins of more than one function, so some conservation may be hidden.
      2. ConSurf
        • Set up each job by hand.
        • Easily select sequences for a single protein function, revealing conservation (within a family of proteins performing a single function) that may be hidden in ConSurfDB.

    6. If you have a serious interest in the conservation in your protein,

    FirstGlance in Jmol: A Simple Viewer for Any Macromolecule

  1. Terminology: "visualization" vs. "modeling". (Light modeling tools)

  2. At 1pgb in Proteopedia.Org, go to Resources: FirstGlance, then in FirstGlance in Jmol, try these controls:
        (Want to explore a downloaded PDB file? Upload it to the main page of FirstGlance:
    1. Introduction
    2. "Missing" Information?
      • Notice that FirstGlance does not show the name of the molecule or its resolution, nor does it give full names of ligands etc.
      • This is because it was designed to supplement a journal article, or a Proteopedia page that already provided such information.
      • However, more information about the molecule is readily available within FirstGlance: Key Resources: and and
    3. Top 2 rows of views (tooltips, automatic help)
    4. Vines (controls in bottom left panel)
    5. Buttons (Ligands+, etc.)
    6. Center Atom

      Contacts (1vot): Anti-Alzheimer's drug analog (*) interaction with acetylcholinesterase (Dvir et al./Sussman, 2002).
    7. Reset
    8. More Views
  3. Display 1hho in FirstGlance and explore these views:
    1. Ligands button (full names of ligands are in Proteopedia)
    2. Hide
    3. Find (explain the distributions of gly, pro, ala, glu, phe, viewed one at a time)
    4. Contacts to HEM; or 2vaa peptide contacts; or 1vot contacts to HUP (see snapshot at right)
    5. Biological Assemblies: Key Resources (Probable Quaternary Structure): Specific Oligomers/Biological Units (Example: 1a4f).
  4. 1BKX: Non-standard residues in Proteopedia vs. FirstGlance (under More Views).
  5. Missing residues (present in the crystal but disordered). Example: 2ACE
    1. REMARK 465 in the PDB file lists missing residues:
      • Proteopedia: Resources, OCA, Data Retrieval, Asymmetric Unit: Header Only
      • or
      • Proteopedia: Resources, RCSB, Display Files, PDB File (Header)
    2. or
    3. In FirstGlance: Key Resources:

    Introduction to Structural Bioinformatics and Genomics
    Educators: You are welcome to use the slides linked below, or to adapt content from them into your own slides.

  6. Slides Covering:     (from

    Proteopedia.Org (Part II): Authoring

  1. Add Molecular Scenes and Content to Proteopedia.Org
  2. Its a wiki: you or your students can add pages or customized molecular scenes in Jmol.
  3. Great for journal supplementary materials or research group websites as well as molecular structure tutorials and student reports.
  4. Protect your pages from being changed by anyone else, e.g. Nucleosomes (protected).
  5. An easy Scene Authoring Tool attaches your customized views to Green links.
  6. This is, by far, the easiest place to create molecular tutorials, e.g. Nucleosomes (publically editable).
  7. Sandboxes (enough for your entire class!) allow students to try authoring temporary molecular scenes -- without individual accounts. Screenshots can document student work. See Teaching Strategies Using Proteopedia.

    Animated Powerpoint Slides and Publication-Quality Images: Polyview-3D
      PowerPoint-Ready Animation from Polyview-3D. Click on the image for a larger view and explanation.

  1. Make Animated PowerPoint Slides and Publication-Quality Images easily with Polyview-3D.

We won't have time to go through the following resources in detail, so the links and information below are provided mostly for you to use, if you wish, after the workshop.
    Membranes, Model Quality, etc.
      Potassium channel (1R3J) showing membrane surface planes (from OPM).

  1. Orientations of Proteins in Membranes.
  2. Model Quality/Reliability? Check out MolProbity. (Try 1CBX)
  3. Upload any saved molecule (PDB file), possibly after deleting unwanted portions with a text editor, to

    Jmol in Scientific Journals:

  4. Interactive 3D Complements in Proteopedia: "Supplementary Materials"

  5. FirstGlance in Jmol: Look for the 3D View links in Nature Structural and Molecular Biology

  6. "Jmolized" Interactive 3D Journal Figures:
    Educational Resources

  7. Tutorials disponible en español at MolviZ.Org (Estructura del ADN; Modelo de bicapa lipídica y canal de gramicidina; Estructura del agua: enlaces de hidrógeno) and BioModel (Estructura de proteínas; Glúcidos, Lípidos, Vitaminas, Aminoácidos, Hélice alfa, Hebra beta, Lisozima, Nucleósidos, ADN, ARN, et al.)

  8. HighSchool.MolviZ.Org: Resources for High School Teachers.
  9. BioMolecular Explorer 3D: Molecules for High School.
  10. Molecular Workbench (from Concord Consortium): Activities for High School Students with built-in assessment and reporting.

  11. Teaching Scenes, Tutorials, and Educators' Pages in Proteopedia, including Molecule of the Month.
  12. Teaching Strategies Using Proteopedia.
  13. MolviZ.Org: Martz Central: Resources for High School, College, and Researchers.

  14. Bird Flu: N1 vs. Tamiflu Lesson Plan:
    If this image is not moving, reload the page!
    Morph of the lactose repressor bending DNA as it recognizes the operon. More..

  15. MolVisIndex.Org: World Index of Molecular Visualization Resources
  16. Animations / Morphs: Conformational Changes (see MOVIE at right).

  17. Jmol Tutorial-Authoring Template

    Molecular Modeling (Time Permitting, or Later Private Sessions)

  18. Mutating your model:
    1. Changing residue sidechains and rotamer minimization with DeepView
    2. DeepView beginners should start with the superb Molecular Modeling for Beginners by Gale Rhodes, Univ. Southern Maine.
    3. DeepView resources are indexed at

  19. Structural Alignment of two or more chains or molecules, and how to view the alignment.
  20. Homology (comparative) modeling:

Keep in touch!