[Chimera-users] Attaching a Probe to Modify an Existing Amino Acid

[Shana Burstein]

Hi Eric,
When I attempt to change the bond angles of this modified side-chain (using
the command "adjust angle"), the CN stays fixed and the entire protein is
rotated. Is there a way to fix the position of the protein and change the
position of the side chain instead? I previously set the coordinates of the
C of the CN to (0,0,0) when I built the residue, so I think that might be
contributing to the problem.

Thanks,
Shana


On Thu, Jun 19, 2014 at 6:05 PM, Eric Pettersen <pett at cgl.ucsf.edu> wrote:

> Hi Shana,
> Well, you might be able to get away with just setting that atom's "name"
> attribute to "SD", but since you are writing Python code anyway and
> residues hold their atoms in a name-indexed structure, it would be better
> to do it the right way by removing the atom from the residue, renaming it,
> and putting it back.  Assuming you have the CYS residue in a variable named
> 'cys':
>
> s = cys.findAtom("SG")
> cys.removeAtom(s)
> s.name = "SD"
> cys.addAtom(s)
>
> --Eric
>
> On Jun 19, 2014, at 11:25 AM, Shana Burstein <sburstei at haverford.edu>
> wrote:
>
> Hi Eric,
> I was able to move the CN atoms from the CN residue to the CYS residue and
> call it MSCN. I actually need it to be called MSCN in order for the
> modified residue to be recognized by a force field in an MD simulation. My
> only problem now is that the S atom of cysteine is labeled as "SG" and I
> need it to be called "SD." I know how to do this by going through the Tool
> menu, but is there a way to automate that?
>
> Thanks,
> Shana
>
>
> On Wed, Jun 18, 2014 at 2:35 PM, Eric Pettersen <pett at cgl.ucsf.edu> wrote:
>
>> Hi Shana,
>> If you were starting from scratch, the procedure to add the CN would
>> probably be simpler by using chimera.molEdit.addDihedralAtom() to add the C
>> and then the N at the appropriate bond length, angle and dihedral and then
>> rename the residue with: r.type = "MSCN".  Nonetheless, you have come a
>> long way down the road with your script and probably would not prefer to
>> start over from scratch!  So let's suppose you have your two relevant
>> Residue instances in variables named 'cys' and 'cn'.  The code to do what
>> you want would be:
>>
>> for a in cn.atoms:
>> cn.removeAtom(a)
>> cys.addAtom(a)
>> cys.type = "MSCN"
>> # empty residues are problematic in various parts of Chimera, so...
>> cn.molecule.deleteResidue(cn)
>>
>> If you don't know how to get the 'cys' and 'cn' variables but you know an
>> atom specifier that selects each, you can use this code to set the
>> variables:
>>
>> runCommand("sel *atom-spec-for-cys*")
>> cys = chimera.selection.currentResidues()[0]
>> runCommand("sel *atom-spec-for-cn*")
>> cn = chimera.selection.currentResidues()[0]
>>
>> There's a couple of further relevant things here.  Strictly speaking,
>> 4-letter residue names are not legal in PDB format (while there is a column
>> where a 4th character could go, according to the format definition that
>> column is supposed to be blank).  Therefore if you export your modified
>> structure to other software programs, they may or may not be able to handle
>> the 4-character residue name without problems.  Therefore I recommend you
>> use the same residue name that the PDB uses for this moiety, 4CY (which can
>> be found in the 3or0 entry).
>>  Along the same lines, 4CY can actually be found in the SwissSidechain
>> rotamer library plugin for Chimera (SwissSidechain - A database of
>> non-natural side chains
>> <http://www.swisssidechain.ch/visualization/chimera.html>) and therefore
>> if you install that plugin then the entire substitution process becomes a
>> single command:  swapnaa 4CY *cysteine-atom-spec*.
>>
>> --Eric
>>
>>                         Eric Pettersen
>>                         UCSF Computer Graphics Lab
>>                         http://www.cgl.ucsf.edu
>>
>> On Jun 18, 2014, at 6:50 AM, Shana Burstein <sburstei at haverford.edu>
>> wrote:
>>
>> Hello,
>> I am an undergraduate student at Haverford College and I am attempting to
>> attach thiocyanate probes onto different sites along a protein by first
>> replacing the existing amino acid with a cysteine and then by adding a C
>> and N onto the S- of the Cys residue. I know it is possible to carry this
>> out manually using Tools>Structure Editing>Modify Structure, but I am
>> hoping to automate this process by calling an external .py script that will
>> primarily contain a list of preexisting Chimera commands.
>>
>> I have been successful at converting the targeted amino acid to Cys using
>> "swapaa," building a CN residue called MSCN (using the createMolecule.py as
>> a guide), combining the two models into one ("combine selected close True")
>> and forming a bond between the Cys S and CN C atoms ("bond").
>>
>> At this point, I am seeking help in automating the renaming of the
>> modified residue to MSCN. Currently, Chimera sees this residue as two
>> different separate residues called CYS and MSCN. Is there a way to combine
>> these two structures so that the label corresponds to MSCN and the residue
>> number corresponds to CYS?
>>
>> Sincerely,
>>
>> Shana Burstein
>> Haverford College '15
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>>
>>
>>
>>
>>
>
>
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