HADDOCK restraints

Two selections of active residues: those with a WHISCY score above the cutoff, and the best-scored residues. The passive residues are the surface residues next to an active residue. The viewer above shows each selection on the structure (click Next).

Active residues: score ≥ 0.18

Active residues (1):

39

Passive residues (4):

37,38,40,41

Active residues: top 10

Active residues (10):

39,40,41,57,73,75,82,94,191,192

Passive residues (29):

17,37,38,59,60,64,66,70,72,74,76,77,80,81,84,90,92,93,95,96,99,100,151,152,153,154,193,195,219

You should not trust WHISCY predictions blindly, but always try to relate them to information that you already have. WHISCY works very well for proteins with a single conserved protein binding site. It should not be used for non-conserved interactions, such as antibody-antigens. If you know that your protein has multiple binding sites, you should verify if a predicted site could be the one you are interested in.

WHISCY scores

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