Mutations and modifications

Martinize2 facilitates a powerful syntax for defining mutations and modifications to your input protein structure. Here we’ll look at some of the options for how your protein can be changed during the coarse graining process. While chemically and structurally the two processes are different, the command line options share the same syntax.

Although the two processes share a syntax, it should be noted that Martinize2 does not build coordinates. While (for example) mutating a glycine to a phenylalanine will still output a topology file with the necessary parameters, the corresponding coordinate file will contain NaN values because there was insufficient data to reconstruct the necessary mappings.

General syntax

For both modifications and mutations, the syntax is specified as, e.g. A-PHE45:ALA, parts of which can be eliminated depending on what is needed. As per the documentation, this syntax can be thought of as <chain>-<resname><resid>:<new resname>.

Mutate a single residue

If you have a single specific residue that you want to mutate, the you can use the mutate flag. For example, if you know your protein has a phenylalanine on chain A at resid 45 that you want to mutate to an alanine, then you can use the command above:

martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -mutate A-PHE45:ALA

If you have additional mutations to make, then you can give the -mutate flag as many times as you want. For example, in addition to the F45A mutation above, we have an arginine on chain B at resid 50 that should be mutated to lysine:

martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -mutate A-PHE45:ALA -mutate B-ARG50:LYS

Mutate all residues

If you need to simulate a protein where every instance of a particular residue has been mutated to another, you can leave out aspects of the syntax described above. To build on the previous command, if we no longer needed just the arginine at resid 50 on chain B to be mutated to lysine, but instead all instances, then we can leave out the chain and resid of the command:

martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -mutate A-PHE45:ALA -mutate ARG:LYS

This can be specified by chain, so that only arginines on chain B are mutated:

martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -mutate A-PHE45:ALA -mutate B-ARG:LYS