Getting Started
Getting Started
This tutorial provides an overview of basic features in Chimera for displaying and manipulating
structures. You can interact with Chimera by using the menus and/or by entering commands. The
basic features of Chimera are available either way, but several tools are not available as commands,
and several command operations (and scripting) are not available through the menus. Thus, it is
useful to become familiar with both ways of interacting with Chimera.
The Working with menus and Working with commands sections were designed to be
independent of each other. They cover (for the most part) identical operations, accomplished in
different ways. If you go through both sections, you can skip portions that cover issues you already
understand. You can also go back and forth between the sections to see the correspondence between
menu and command operations.
Outline:
Getting started
On Linux, run the executable “chimera” in the bin directory of your Chimera installation. If
Chimera is installed in /usr/local/chimera, run
/usr/local/chimera/bin/chimera from a shell.
On Windows, start Chimera by doubleclicking the Chimera icon in the directory called bin in your
Chimera installation. If Chimera is installed in \Program Files the executable will be in the
directory \Program Files\Chimera\bin. By default, a Chimera icon will also be placed on
your desktop.
On Mac, start Chimera by clicking the Chimera icon or by doubleclicking the Chimera application
in the Finder window.
A splash screen will appear, to be replaced in a few seconds by the main Chimera window
containing either the graphics display or the Rapid Access list of recently used files (it does not
matter which, the following instructions will work with either; the Rapid Access interface reverts to
the graphics display as soon as something is opened). If you like, enlarge the main window by
clicking and dragging its lower right corner. Chimera includes a number of tools and dialogs that
can be present on the screen at the same time. Each Chimera window or tool can be moved to a
convenient location by clicking its top bar and dragging.
Opening a structure
Now open a structure. Choose File→Fetch by ID and type 1zik in the PDB ID field. The structure
will appear in the main graphics window; it is a leucine zipper formed by two peptides.
A preset is a predefined combination of display settings. Apply interactive preset #2:
Presets→Interactive 2 (all atoms)
This displays all atoms and color-codes atoms other than carbon by element (oxygens red, nitrogens
blue, etc.); carbons are left in the initial model color, in this case tan.
Side View
Scaling and clipping operations can be performed with the Side View. There are several ways to
start this tool; one is to choose Tools→Viewing Controls→Side View from the menu. By default, the
Side View is also listed in the Favorites menu. The Side View shows a tiny version of the structure.
Within the Side View, try moving the eye position (the small square) and the clipping planes
(vertical lines) with the left mouse button. The Side View will renormalize itself after movements, so
that the eye or clipping plane positions may appear to “bounce back,” but your adjustments have
been applied.
Selection/Action
In general, operations performed with the Chimera Actions menu affect the current selection.
Selections can be made in many ways, including with the Select menu or with the mouse (as
described above). When nothing is selected, the Actions menu applies to everything.
The current selection is highlighted in green in the structure(s), and the magnifying glass icon
near the bottom right corner of the window is also green when a selection exists.
Changing the display
Alternatively, the water could have been selected using Select→Residue→HOH. Even though the
water is hidden, it is still selected.
Clear the selection and display only the chain trace:
Select→Clear Selection
Actions→Atoms/Bonds→backbone only→chain trace
The chain trace includes just the α-carbons (atoms named CA), connected in the same way that the
residues are connected.
Try picking two α-carbons, one from each peptide (using Ctrl - Btn1 for the first, Ctrl - Shift - Btn1 for
the second). Label the atoms you have selected, first by atom name and then by residue name and
number:
Actions→Label→name
Actions→Label→off
Actions→Label→residue→name + specifier
Select chain A by picking any atom or bond in the chain, then hitting the ↑ key twice, once to
expand the selection to the entire residue and another time to expand it to the entire chain. Display
its full backbone:
Actions→Atoms/Bonds→backbone only→full
The by element coloring applies to all elements including carbon (gray), whereas by heteroatom
coloring (as in the preset used near the beginning of the tutorial) leaves carbons unchanged.
Heteroatom-only coloring is useful for keeping different structures distinguishable by their different
carbon colors.
A checkbox in the A(ctive) column of the Model Panel shows that the model is activated for motion;
unchecking the box makes it impossible to move. Checking the box again restores the movable
state. Make sure the line for 1zik is highlighted on the left side of the Model Panel (if not, click on
it) and then click close in the list of functions on the right side. Use the Close button at the bottom
to close the Model Panel.
Go on to Part 2 below, or exit from Chimera with File→Quit.
Working with Menus, Part 2 - Molecular Representations and
Surfaces
Setup
Remember that hiding atoms does not deselect them; they remain selected until the selection is
cleared or replaced with a new selection.
Color the different nucleotides different colors. For example, color the adenine deoxynucleotides
blue:
Select→Residue→DA
Actions→Color→blue
Analogously, color cytosine deoxynucleotides (DC residues) cyan, guanine deoxynucleotides (DG
residues) yellow, and thymine deoxynucleotides (DT residues) magenta. Clear the selection with
Select→Clear Selection or by picking in empty space.
Rotate, translate, and scale the structure as needed to get a better look (see Using the mouse to
review how this is done). Continue moving and scaling the structure as desired throughout the
tutorial.
Representations
DNA can be shown with special nucleotide objects. We will show “lollipops,” boxes, and a ladder.
Actions→Atoms/Bonds→nucleotide objects→settings
Show the sequence of chain A and select one or a few residues in the sequence window with the
mouse; this selects the corresponding part of the structure. Quit from the sequence window. In the
Nucleotides dialog (also under Tools→Depiction in the menu):
Clear the selection (Select→Clear Selection), then use Nucleotides to show the DNA as a ladder:
To return to more general display styles, turn off the nucleotide objects:
Actions→Atoms/Bonds→nucleotide objects→off
Surfaces
Surface color can be specified separately from the colors of the underlying atoms. The ligand
surface is tan and white because the original model color (tan) is used for surfaces of atoms not
explicitly recolored by the user, and above, only the carbon atoms were changed to white. With the
ligand still selected, choose Actions→Color→all options... to open the Color Actions dialog. In that
dialog:
Clear the selection, change back to a solid surface, and then undisplay the surface.
Select→Clear Selection
Actions→Surface→solid
Actions→Surface→hide
As an example of a more complicated selection process, show the surface of the adenine and
thymine deoxynucleotides in chain B only:
To prepare for any subsequent operations, restore the selection mode and clear the selection:
Select→Selection Mode→replace
Select→Clear Selection
The command line (Tools→General Controls→Command Line) equivalent is much more concise, but
requires some knowledge of the atom specification syntax:
Command: surf :da.b,dt.b
Sometimes it is helpful to make a surface transparent:
Actions→Surface→transparency→50%
How to recreate the image at the front of the tutorial using the menu (see commands):
Getting started
On Linux, run the executable “chimera” in the bin directory of your Chimera installation. If
Chimera is installed in /usr/local/chimera, run
/usr/local/chimera/bin/chimera from a shell.
On Windows, start Chimera by doubleclicking the Chimera icon in the directory called bin in your
Chimera installation. If Chimera is installed in \Program Files the executable will be in the
directory \Program Files\Chimera\bin. By default, a Chimera icon will also be placed on
your desktop.
On Mac, start Chimera by clicking the Chimera icon or by doubleclicking the Chimera application
in the Finder window.
A splash screen will appear, to be replaced in a few seconds by the main Chimera window
containing either the graphics display or the Rapid Access list of recently used files (it does not
matter which, the following instructions will work with either; the Rapid Access interface reverts to
the graphics display as soon as something is opened). If you like, enlarge the main window by
clicking and dragging its lower right corner. Chimera includes a number of tools and dialogs that
can be present on the screen at the same time. Each Chimera window or tool can be moved to a
convenient location by clicking its top bar and dragging.
Show the Command Line with Tools→General Controls→Command Line. By default, the Command
Line is also listed in the Favorites menu.
Opening a structure
Side View showing 1zik
Now open a structure. To fetch the structure directly from the PDB, use the command:
Command: open 1zik
The structure will appear in the main graphics window; it is a leucine zipper formed by two
peptides.
A preset is a predefined combination of display settings. Apply interactive preset #2:
Command: preset apply int 2
This displays all atoms and color-codes atoms other than carbon by element (oxygens red, nitrogens
blue, etc.); carbons are left in the initial model color, in this case tan.
Side View
Show the Side View:
Command: start Side View
By default, the Side View can also be started from the Favorites menu.
The Side View allows interactive scaling (zooming) and clipping. Within the Side View, try moving
the eye position (the small square) and the clipping planes (vertical lines) with the left mouse
button. The Side View will renormalize itself after movements, so that the eye or clipping plane
positions may appear to “bounce back,” but your adjustments have been applied.
Using the mouse
Try manipulating the structure in the main window with the mouse. By default, the left mouse
button ( Btn1 ) controls rotation, the middle mouse button ( Btn2 ) button controls XY translation, and
the right mouse button ( Btn3 ) controls scaling. If you are using a touchpad or single-button mouse,
modifier keys allow emulating the middle and right mouse buttons. These are option and command (
) on Mac keyboards.
Continue moving and scaling the structures with the mouse in the graphics window and Side View
as desired throughout the tutorial.
When the mouse focus is in the graphics window (you may need to click into it if you have been
interacting with a different window), hovering the mouse cursor over an atom or bond (without
clicking any buttons) will show identifying information in a pop-up “balloon.” The balloon will
disappear when the cursor is moved away.
In combination with the control ( Ctrl ) key, the mouse buttons have additional functions. By default,
picking from the screen (a type of selection) is done by clicking on the atom or bond of interest
with the left mouse button ( Btn1 ) while holding down the Ctrl key. To add to an existing selection,
also hold down the Shift key. The selection is highlighted in green, and placing the mouse cursor
over the green magnifying glass icon near the bottom right corner of the window pops up a
“balloon” that reports what is selected.
The arrow keys can be used to broaden ( ↑ ), narrow ( ↓ ), or invert ( → ) a selection. The hierarchy for
broadening and narrowing a selection may include (depending on the initial selection): atom/bond,
residue, bonded set of atoms, all atoms with the same chain ID, entire model. When a selection is
inverted, the selected atoms become deselected and vice versa.
Spend some time selecting various parts of the model. An easy way to deselect everything is to use
Ctrl - Btn1 in any blank space in the graphics window.
Command/Target
Atom Specification Symbols
Symbol Function Usage
# model number # model (integer)
: residue : residue (name or number)
:. chain ID :.chain
@ atom name @atom
* whole wildcard matches whole atom or residue names, e.g., :*@CA specifies the α-carbons of all residues
= partial wildcard matches partial atom or residue names, e.g., @C= specifies all atoms with names beginning with C
? single-character used for atom and residue names only, e.g., :G?? specifies all residues with three-letter names
wildcard beginning with G
z< zone specifier z<zone or zr<zone specifies all residues within zone angstroms of the indicated atoms, and za<zone
specifies all atoms (rather than entire residues) within zone angstroms of the indicated atoms.
Using > instead of < gives the complement.
& intersection intersection of specified sets
| union union of specified sets
~ negation negation of specified set (when space-delimited)
A Chimera command may include arguments and a target (or atom specification). For example, in
the following color command,
Command: color hot pink :lys
hot pink is an argument that specifies a color name, and the target :lys specifies all residues named
LYS. (To see the built-in colors and their names, choose Actions→Color→all colors from the menu.)
If no target is specified, the command acts on all applicable items. For example,
Command: color hot pink
makes all atoms (and their labels, surfaces, etc.) hot pink.
Unlike the Actions menu, commands do not automatically act on the current selection. However, the
current selection can be specified as the target of a command with the word selected, sel, or
picked.
Many commands have “~” versions that perform the opposite function. For example, change the
structure back to its default color:
Command: ~color
The command help can be used to show the manual page for any command. For example,
Command: help color
shows the manual page for the command color. The Chimera Quick Reference Guide lists all of the
commands and gives some examples of atom specification. It can be accessed by choosing
Help→Tutorials from the Chimera menu and clicking the “Chimera Quick Reference Guide” link.
Generally, each file of coordinates opened in Chimera becomes a model with an associated model
ID number. Models are assigned successive numbers starting with 0. The Active models line in the
Command Line tool shows which models are activated for motion. The checkbox for 0 (currently
the leucine zipper) is activated. Unchecking the box makes it impossible to move model 0.
Checking the box again restores the movable state.
Command: close 0
closes the model. Go on to Part 2 below, OR exit from Chimera with the following command:
Command: stop
Working with Commands, Part 2 - Molecular Representations
and Surfaces
Setup
Finally, have some fun with molecular surfaces. There are built-in categories within structures such
as main and ligand; when nothing is specified, surface shows the surface of main.
Command: surface
Command: ~surf
Command: surf ligand
-OR- (equivalent)
Command: surf :nt
Surface color can be specified separately from the colors of the underlying atoms. The ligand
surface is tan and white because the original model color (tan) is used for surfaces of atoms not
explicitly recolored by the user, and above, only the carbon atoms were changed to white. Show the
ligand surface as red mesh:
Command: surfrep mesh
Command: color red,s ligand
Command: surfrep solid
Parts of a surface can be shown:
Command: ~surf
Command: surf :da,dt
Command: ~surf
Command: surf :da.b,dt.b
Sometimes it is helpful to make a surface transparent:
Command: transp 50,s
When finished, exit from Chimera:
Command: stop now
Front image how-to (commands)
How to recreate the image at the front of the tutorial using commands (see menu approach):
1. Fetch 1d86:
o Command: open 1d86
2. Use the all atoms preset:
o Command: preset apply int 2
3. Set the display style to stick:
o Command: repr stick
4. Delete the waters:
o Command: del solvent
5. Color the residues:
o Command: color blue :da
o Command: color cyan :dc
o Command: color yellow :dg
o Command: color magenta :dt
o Command: color white :nt
6. Show surfaces for the whole model (both ligand and main), make them transparent:
o Command: surf #0
o Command: surftrans 40
7. Color the main (DNA) surface light gray and the ligand (netropsin) surface red:
o Command: color light gray,s main
o Command: color red,s ligand
8. Change the background color to white:
o Command: set bg_color white
9. Adjust the view as desired
10. Save the image:
o Command: copy png file ~/Desktop/myfile.png