Skip to main content

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