Predict protein function by docking

Step 1. get a protein of unknown function

http://kb.psi-structuralgenomics.org/kb/search.do?type=unkstruc

Suggest you actually look at the protein, twirl it around, to check that it is not

a. an alpha helix or similar small fragment
b. DNA or RNA (which will not work with DOCK 3.6, sorry)
c. a single protein of a large complex (e.g. one of the ribosomal Sxx proteins, which has a structure that is not meaningful to interpret via docking.

Step 2. use DOCK Blaster to predict what binds

(see John for latest instructions

• use pocket picker to pick pockets
• find any ligands in ZINC that may be close (based on similarity/alignment below)
• leads and fragments

1. use http://blaster3.docking.org/ (use the pocket picker feature)

Step 3. while docking is running, perform additional research

• sequence similarity
• fold analysis and classification

Step 4. Find out if someone can test for binding (contact original structural genomics center)

• probably best to do this after you have plausible looking ligands