The Molecular Level
at
SUNY-Albany
March 27, 2001

Molecular Graphics Manifesto

The Case for Integrating Graphics into
Introductory Biochemistry -- and
How to Do It

Gale Rhodes
Professor of Chemistry
University of Southern Maine

Outline

The Take-Home Lesson

The time has come to make molecular graphics an integral part of introductory biochemistry courses and other first courses in structural biology. I believe that beginning students should learn how to use graphics tools at the same time they are learning about protein structure, so that they build simultaneously their knowledge about proteins, graphics, and the Protein Data Bank. Students should emerge from the first semester of biochemistry having developed the skill of using their computers to obtain and study any macromolecular model available. They should be able to go from a figure in their text to independent exploration of the protein illustrated there. They should learn protein structure and protein graphics hand in hand, getting to know how to explore structure at the same time they are learning the basic principles of structure. This should happen in the classroom portion of the course, thus affecting all students who take the course, not just those who sign up for the laboratory. Finally, applications for these new skills should pervade the course.

Why add a substantial new skill to an already overcrowded course?

How to do it:

How do I choose a graphics program?

How do I add graphics without pushing out other topics?

Hint: See the Deep View Tutorial and associated assignments.

How can I evaluate skill and knowledge of graphics?

How can I design classroom and study activities to reiterate and build upon graphics, and thus make graphics a truly integral part of the course?

How can my students follow up on classroom lecture or discussion that involves graphics?

How might writers of biochemistry texts support this kind of graphics education?

What do USM students think of this approach?


Introducing: Deep View

1) Where Protein Models Come From

  1. X-ray Crystallography
  2. NMR
  3. Homology Models

2) Deep (Over)View

  1. Learn Deep View: Self Guiding Tutorial
  2. Deep View User Manual (If not posted yet, try HERE)
  3. Get a protein-structure file from the Protein Data Bank:
    Cytochrome b5, PDB file code 1CYO.
    This is the file we will use in the Deep View Basic exercises, next.

3) Deep View Basic

  1. Windows and Help
  2. Manipulating the Model
  3. Selecting and Displaying
  4. Coloring
  5. Measuring and Labeling

4) Deep View Advanced

  1. Comparing Models
  2. Homology Modeling
  3. Judging Model Quality


Resources

Get Deep View

Get Protein Models

Examples: Project File of Fab Structures

Contains the full set of antibody structures presented and compared in this this paper:

Structural Insights into the Evolution of an Antibody Combining Site, G. J. Wedemayer, P. A. Patten, L. H. Wang, P. G. Schultz, R. C. Stevens (USM Chemistry, class of 1986), Science 1997 June 13; 276 (5319):1665.

Raw antibody models (direct from PDB):

  1. Germline antibody: 2RCS
  2. Germline antibody plus hapten: 1AJ7
  3. Mature antibody: 1HKL
  4. Mature antibody plus hapten: 1GAF

Examples: Judging Model Quality

  1. Crystallographic Model:
    Electron density map of 1AJ7: Click HERE and then click Map Status: Download.
  2. NMR Model:
    Anti-digoxin antibody 26-10, Vl domain, 15 models: 1MAJ.
    Learn more about this model.
  3. Homology Model and Templates
    Sequence of newly discovered proteorhodopsin (text file in FASTA format): Click here. (If you see the file in a browser window, save as text file.)
    Bacteriorhodopsin, 1C3W, a good template for modeling proteorhodopsin.
    Learn more about this discovery: Science, 289, #5486, 15 Sep 2000, pp. 1902-1906.

Additional Resources at The Molecular Level


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