Open Access
Table 1
Docking energies of combinations I (PAPO-I + AAPO) and II (PAPO-II + AAPO) with their interacting residues in kcal/mol.
| Docking server | Docking complex |
||
|---|---|---|---|
| Combination I | Combination II | ||
| ClusPro | Energy | −1125.6 kcal/mol | −1176.5 kcal/mol |
| Polar contacts on Pro-apoptotic | D177, D240, D277, E278, L281, Y356, R383, D391, D394, E395, R401, D469, K477, K481, K484, R542, T543 | S64, T68, N71, N75, N94, K104, R107, D119, G184, T185, A188, G189, Y299, H302, H303, D330, D334, D337, E338, R344, R484 | |
| Polar contacts on AAPO | E37, E41, D42, Q49, M178, Q179, Q180, Q194, G195, N197, P198, W199, N200, M201, R203, R207, R211, Y214 | N75, E126, D136, R151, N153, I154, A174, N176, Q181, A184, S193, Q194, G195, F196, N197, Y199, N200, G202, R203, G206, R207, G210, R211 | |
| HDOCK | Energy | −305.75 kcal/mol | −279.25 kcal/mol |
| Polar contacts on Pro-apoptotic | R18, E141, R142, D155, N156, A246, R257, Q358, R401, S405, Q472, E480, K627, S831 | N75, P93, R117, E348 | |
| Polar contacts on AAPO | E28, R34, S68, Q71, T72, T74, I102, T103, E124, E126, Q194, N197, P198, R207 | R159, Y199, R203, R206 | |
| pyDock | Energy | −35.872 kcal/mol | −44.356 kcal/mol |
| Polar contacts on Pro-apoptotic | R17, K25, E95, K259, N263, N296 | R34, T55, R57, S229 | |
| Polar contacts on AAPO | E37, N197, Y199, R203, Y214 | D17, D22, D24, E28 | |
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