The simplest way to run EnumSites is by passing in an unprepped, biounit OEDesignUnit file (oedu) as the input and a fully prepared OEDesignUnit file as a reference.
prompt> enumsites -ref 4OBD_AB__DU__E-2-PGNFFQNRP-10.oedu -in 1HHP_AB__DU__biounit.oedu
Here, EnumSites will use the biounit OEDesignUnit
1HHP_AB__DU__biounit.oedu with the
-in parameter, along with a reference OEDesignUnit
4OBD_AB__DU__E-2-PGNFFQNRP-10.oedu with the
-ref option, in order to create an OEDesignUnit from
the site defined in the reference structure. The output is a single OEDesignUnit (.oedu):
Instead of a fully prepared OEDesignUnit file as a reference, one may simply specify the site residues required to define the new site of interest.
So for example:
prompt> enumsites -site_residue "ASP:25: :A" -in 1HHP_AB__DU__biounit.oedu
will construct an OEDesignUnit based on enumeration from the same biounit OEDesignUnit file as before (
1HHP_AB__DU__biounit.oedu), but here the definition of
the site comes from the
-site_residue option instead of another fully-prepared OEDesignUnit.
To calculate the Iridium classification as a metric of structure quality with
enumsites, one must provide the map file that corresponds to
experiment from which the biomolecular structure was derived:
prompt> enumsites -site_residue "MET:124: :A" -map 1a29.mtz -in 1A29_A__DU__biounit.oedu
Here two OEDesignUnit files (
1A29_A__DU__TFP_A-154.oedu) will be produced from
1A29_A__DU__biounit.oedu and the site defined
MET:124: :A, but the Iridium classification can be made since the MTZ file (
1a29.mtz) was passed in through the
-map option. The two files are resulting
from the two different ligands binding in that site simultaneously.
To prevent continually over-writing output files, the
allows you to give unique names to these files.
prompt> enumsites -site_residue "ASP:25: :A" -in 1HHP_AB__DU__biounit.oedu -prefix FOO
will write the output structure into a file named