You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Copy file name to clipboardExpand all lines: education/HADDOCK3/HADDOCK3-protein-peptide/index.md
+10-10Lines changed: 10 additions & 10 deletions
Display the source diff
Display the rich diff
Original file line number
Diff line number
Diff line change
@@ -62,14 +62,14 @@ We assume that you have a working installation of HADDOCK3 on your system. If HA
62
62
pip install haddock3
63
63
```
64
64
65
-
Further, we are providing pre-processed haddock-compatible PDB and configuration files, as well as pre-computed docking results. Please download and unzip the provided [zip archive](https://surfdrive.surf.nl/files/index.php/s/Io1JF9FYiXz9NTb) and make sure to note the location of the extracted folder on your system. There is also a linux command for it:
65
+
Further, we are providing pre-processed haddock-compatible PDB and configuration files, as well as pre-computed docking results. Please download and unzip the provided [zip archive](https://surfdrive.surf.nl/files/index.php/s/3GE8k07b8EtuVK8) and make sure to note the location of the extracted folder on your system. There is also a linux command for it:
Unzipping the file will create the `protein-peptide` directory, which contains the following directories and files:
72
+
Unzipping the file will create the `HADDOCK3-protein-peptide` directory, which contains the following directories and files:
73
73
74
74
*`pdbs`: Contains the pre-processed PDB files, both the docking input, and bound reference.
75
75
*`restraints`: Contains the interface information and the correspond restraint files for HADDOCK.
@@ -114,7 +114,7 @@ The remaining regions, particularly the disordered one, are known not to interac
114
114
115
115
<aclass="prompt prompt-info"> Click on the download icon (right end of the yellow ribbon) to obtain this model (file name **AF-P23804-F1-model_v4.pdb**).
116
116
</a>
117
-
<aclass="prompt prompt-info"> Move downloaded model **AF-P23804-F1-model_v4.pdb** to your work directory, e.g. **protein-peptide/**
117
+
<aclass="prompt prompt-info"> Move downloaded model **AF-P23804-F1-model_v4.pdb** to your work directory, e.g. **HADDOCK3-protein-peptide/**
118
118
</a>
119
119
120
120
To prepare this model for docking, we will:
@@ -134,12 +134,12 @@ _**Note**_ `pdb_tidy` attempts to correct formatting only, e.g. ensure each line
134
134
135
135
It's a good practice to verify resulting structure visually using PyMOL. Start PyMOL and load the PDB file as followed:
136
136
<aclass="prompt prompt-info">
137
-
File menu -> Open -> select protein-peptide/AF_MDM2_26_109.pdb
137
+
File menu -> Open -> select HADDOCK3-protein-peptide/AF_MDM2_26_109.pdb
138
138
</a>
139
139
140
140
Feel free to compare this structure with initial AlphaFold model:
141
141
<aclass="prompt prompt-info">
142
-
File menu -> Open -> select protein-peptide/AF-P23804-F1-model_v4.pdb <br>
142
+
File menu -> Open -> select HADDOCK3-protein-peptide/AF-P23804-F1-model_v4.pdb <br>
### Performance analysis (when reference is available)
624
624
625
625
In case a reference structure is available, one may want to analyse the performance of the docking protocol, for example to count how many models of different quality were generated at each step of the workflow.
626
-
This can be done with a simple bash script provided in `protein-peptide/scripts/`.
626
+
This can be done with a simple bash script provided in `HADDOCK3-protein-peptide/scripts/`.
627
627
This script extracts CAPRI statistics per model and reports the number of models of acceptable or better models from each `caprieval` steps.
628
628
To use it, run the script with the path to the run directory you want to analyse as its argument:
0 commit comments