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Chemically Modified Residues

N-Terminal Galactose

Submitted by SebastianBB on Mon, 2022-11-21 08:33
Category: 
Chemically Modified Residues
Non-Canonical Peptides

Hi,

I want to modell the HbA1c (Hb with Galactose bound to the N-Terminal Val) N-Terminal residues.

I can't find a matching paramterset for the Galactose in the database. The to6-*-*-Galp.param is very close except that instead of the O6 atom, the C6 is bound to the N of the Val.

What is the best way to add the right parameters as a new residue type? Copy the to6-*-*-Galp.param files and modify just the atoms bound to the N or start from scratch?

How would the new *.param file look like?

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Rosetta 3 - General

Modelling at defined pH - for pmutscan - pH:mode not working

Submitted by cagfa1 on Tue, 2022-03-15 04:05
Category: 
Scoring
Loop Modeling
Chemically Modified Residues

Hi all, 

I am new to Rosetta and using various Rosetta protocols, primarily remodel and pmutscan, to assess the impact of various mutations on protein stability. I would like to model the protein and associated mutations at acidic pH as this may affect salt bridge formation and overall REU score.

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Rosetta 3 - Applications

RAbD with N-term，Proline-like ncaa returns segmentation fault during CCDEndsGraftMover

Submitted by CordycepsLin on Sun, 2022-02-06 19:09
Category: 
Design
Chemically Modified Residues
Fragment Generation

Recently I'm stumbling with rosetta RAbD application (version 2020.08.61146) in hope to modify an antibody whose antigen containing a non-canonical,N-term, and PRO-like aa ,namely the pyroglutamic acid in its epitope. 

I generated params file according tutorials in :https://new.rosettacommons.org/demos/latest/public/design_with_ncaa/README,with input mol file below.

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Rosetta 3 - Applications

Error reading in/out glycosylated silent file - "Can't create a polymer bond after residue due to incompatible type"

Submitted by amorin on Mon, 2021-09-27 12:16
Category: 
Chemically Modified Residues

Hi all,

I'm having trouble extracting (or reading in) a previously rosetta glycoslylated structure from a silent file after relaxing it. Attempting to either extract or read back in the relaxed structure from a silent file results in the following error:

 

Can't create a polymer bond after residue 506 due to incompatible type: ->4)-alpha-D-Glcp:non-reducing_end

 

The protocol I used is as followes:

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Rosetta 3 - Applications

parameter file of GLU protonated (GLU_P1.params)

Submitted by rohi on Sat, 2021-06-05 20:44
Category: 
Chemically Modified Residues

Hello,

I have a protonated GLU in the active site of an enzyme. I would like to use GLU_P1.params in my simulation by -extra_res_fa (the OE2 is protonated). I need to change the name of this protonated GLU in the PDB, but I am not sure what it should be. Because the NAME and IO_STRING are different and are not three letter code. Please see below and let me know what the name of this protonated GLU in the PDB file should be.

GLU_P1.params:

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Rosetta 3 - General

Protocol for adding/mutating non-canonical AA

Submitted by joeri on Thu, 2021-03-25 08:14
Category: 
Chemically Modified Residues

Hi all,

I have been trying for some time to implement non-canonical AAs into PyRosetta. I have the params file for the residue but when it is passed on via the -extra_res_fa , pyrosetta still won't recognize it. Next to pyrosetta being able to read this AA in a pdb, I also want to mutate (canonical) AA into modified AAs (say hydroxyl group into acrylate). The mutate_residue only takes one character as an argument that corresponds to the canonical AAs, whilst a three letter argument would be preferred. 

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PyRosetta - General

Protocol for adding/mutating non-canonical AA

Submitted by joeri on Thu, 2021-03-25 08:14
Category: 
Chemically Modified Residues

Hi all,

I have been trying for some time to implement non-canonical AAs into PyRosetta. I have the params file for the residue but when it is passed on via the -extra_res_fa , pyrosetta still won't recognize it. Next to pyrosetta being able to read this AA in a pdb, I also want to mutate (canonical) AA into modified AAs (say hydroxyl group into acrylate). The mutate_residue only takes one character as an argument that corresponds to the canonical AAs, whilst a three letter argument would be preferred. 

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