Creating apo OEDesignUnits from a PDB file¶
Preparation of a biological structure file (PDB, mmCIF) to a fully charged,
hydrogenated, molecular componentized object (design unit; DU;
is one of the more advanced functionalities offered through Spruce TK.
This example shows how to construct apo DUs using an input PDB file and the
Command Line Interface¶
This example uses an input PDB file, and will output a set of DUs from it to a temporary
OEMakeDesignUnits for details on the API).
prompt> make_apo_design_units <input biomolecular PDB> <site_residue> [<electron density mtz>] [<LoopModelingTemplateDB>]
prompt> make_apo_design_units.py 1w50.pdb "ASP:228: :A" 1w50.mtz spruce_bace.loop_db
will generate the following output (failing to add partial charges to iodine):
DPI: 0.13, RFree: 0.28, Resolution: 1.75 Processing BU # 0 with title: BETA-SECRETASE 1, chains A Found gap between ALA 157 A 1 and ALA 168 A 1 , with sequence GFPLNQSEVL Opened database spruce_bace.loop_db LoopDatabase Info: 276 loops from RSCB last synced on 03-19-2020, were added to LoopTemplateDatabase on 03-19-2020 using Spruce Toolkit 1.0.0.a The loop database was built with a max loop length of 22, a termini crop length of 2, and excluding regular secondary structures Warning: Failed to charge miscellaneous components Warning: Unable to add partial charges and radii to DesignUnit: BETA-SECRETASE 1(A)__DU__biounit Iridium Category: NA, DPI: 0.13, RFree: 0.28, Resolution: 1.75