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Table 2 HADDOCK [28] statistics of the best cluster containing 8 structures (cluster size) of the APC-bound PDZ2/3 tandem domain from PTPN13. RMSD is the root mean square deviation of atomic positions from the overall lowest-energy structure

From: The binding affinity of PTPN13’s tandem PDZ2/3 domain is allosterically modulated

PTPN13 PDZ2/3 tandem domain-APC complex

HADDOCK-Score:

−92.7 ± 13.9

Cluster Size:

8

RMSD [Å]:

9.7 ± 0.7

Van-der-Waals Energy [kcal/mol− 1]:

19.2 ± 13.0

Electrostatic Energy [kcal/mol−1]:

−463.8 ± 59.7

Desolvation Energy [kcal/mol− 1]:

14.5 ± 4.9

Restraint violation Energy [kcal/mol− 1]:

48.4 ± 42.8

Buried Surface Area [Å2]:

1215.5 ± 206.2