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Table 3 Minimization energy (in kJ/mol) and buried surface area (in Å 2 ) values and interacting residues within 4.5 Å of residues in another protein in three complexes returned by ClusPro

From: Computational prediction of protein-protein complexes

Complex Minimization Energy (kJ/mol) Buried Surface Area* (Å2) Interacting Residues** Interacting Residues**
Complex 1 −22354.95 1194.3 (4867.7) C104, S105, L106, L108, N109, T111, H113, L114, C116 R3, I7, L76
Complex 5 −22624.33 1218.7 (4792.9) Same as above D1, R3, K4, Y5, I7, G9, W10, E13, R32, L33, N34, M35, I36, L76
Complex 10 −22538.17 1193.7 (4826.6) Same as above L76
  1. *The numbers represent BSA calculated using Chothia (1976) van der Waals radii set, while those in parentheses represent BSA as calculated using Richards (1977) van der Waals radii set using Surface Racer program.
  2. **The interacting residues here have been calculated using DeepView to identify those residues in HP986 that are within 4.5 Å of same TNFR1 residues in the complexes. Only those residues which are also present in the list generated by Meta-PPISP and ODA tool are listed.