Study : PA1375 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: NAD_D_4(2O4C) / Model_21(2O4C/B) = [10.1] Download1413.7621.17MRILADENIPVVDAFFADQGSIRRLPGRAIDRAALAEVDVLLVRSVTEVSRAALAGSPVRFVGTCTIGTDHLDLDYFAEAGIAWSSAPGCNARGVVDYVLGCLLAMAEVRGADLAERTYGVVGAGQVGGRLVEVLRGLGWKVLVCDPPRQAREPDGEFVSLERLLAEADVISLHTPLNRDGEHPTRHLLDEPRLAALRPGTWLVNASRGAVVDNQALRRLLEGGADLEVALDVWEGEPQADPELAARCLIATPHIAGYSLEGKLRGTAQIYQAYCAWRGIAERVSLQDVLPETWLAGLQLNPGCDPAWALATLCRAVYDPRSDDAAFRRSLTGDSATRRAAFDALRKHYPPRREITGLRVATGGQAELQRVVRALGAQLV
Complex: NAD_E_5(2O4C) / Model_1(2O4C/A) = [10.3] Download1658.2423.55MRILADENIPVVDAFFADQGSIRRLPGRAIDRAALAEVDVLLVRSVTEVSRAALAGSPVRFVGTCTIGTDHLDLDYFAEAGIAWSSAPGCNARGVVDYVLGCLLAMAEVRGADLAERTYGVVGAGQVGGRLVEVLRGLGWKVLVCDPPRQAREPDGEFVSLERLLAEADVISLHTPLNRDGEHPTRHLLDEPRLAALRPGTWLVNASRGAVVDNQALRRLLEGGADLEVALDVWEGEPQADPELAARCLIATPHIAGYSLEGKLRGTAQIYQAYCAWRGIAERVSLQDVLPETWLAGLQLNPGCDPAWALATLCRAVYDPRSDDAAFRRSLTGDSATRRAAFDALRKHYPPRREITGLRVATGGQAELQRVVRALGAQLV
Complex: NAD_E_5(2O4C) / Model_60(2O4C/A) = [10.3] Download1622.4523.55MRILADENIPVVDAFFADQGSIRRLPGRAIDRAALAEVDVLLVRSVTEVSRAALAGSPVRFVGTCTIGTDHLDLDYFAEAGIAWSSAPGCNARGVVDYVLGCLLAMAEVRGADLAERTYGVVGAGQVGGRLVEVLRGLGWKVLVCDPPRQAREPDGEFVSLERLLAEADVISLHTPLNRDGEHPTRHLLDEPRLAALRPGTWLVNASRGAVVDNQALRRLLEGGADLEVALDVWEGEPQADPELAARCLIATPHIAGYSLEGKLRGTAQIYQAYCAWRGIAERVSLQDVLPETWLAGLQLNPGCDPAWALATLCRAVYDPRSDDAAFRRSLTGDSATRRAAFDALRKHYPPRREITGLRVATGGQAELQRVVRALGAQLV
Complex: NAD_E_5(2O4C) / Model_40(2O4C/A) = [10.3] Download1669.4023.55MRILADENIPVVDAFFADQGSIRRLPGRAIDRAALAEVDVLLVRSVTEVSRAALAGSPVRFVGTCTIGTDHLDLDYFAEAGIAWSSAPGCNARGVVDYVLGCLLAMAEVRGADLAERTYGVVGAGQVGGRLVEVLRGLGWKVLVCDPPRQAREPDGEFVSLERLLAEADVISLHTPLNRDGEHPTRHLLDEPRLAALRPGTWLVNASRGAVVDNQALRRLLEGGADLEVALDVWEGEPQADPELAARCLIATPHIAGYSLEGKLRGTAQIYQAYCAWRGIAERVSLQDVLPETWLAGLQLNPGCDPAWALATLCRAVYDPRSDDAAFRRSLTGDSATRRAAFDALRKHYPPRREITGLRVATGGQAELQRVVRALGAQLV
Consensus
[pKd Mean = 10.25]		-1590
(s=103)		22
(s=1)		MRILADENIPVVDAFFADQGSIRRLPGRAIDRAALAEVDVLLVRSVTEVSRAALAGSPVRFVGTCTIGTDHLDLDYFAEAGIAWSSAPGCNARGVVDYVLGCLLAMAEVRGADLAERTYGVVGAGQVGGRLVEVLRGLGWKVLVCDPPRQAREPDGEFVSLERLLAEADVISLHTPLNRDGEHPTRHLLDEPRLAALRPGTWLVNASRGAVVDNQALRRLLEGGADLEVALDVWEGEPQADPELAARCLIATPHIAGYSLEGKLRGTAQIYQAYCAWRGIAERVSLQDVLPETWLAGLQLNPGCDPAWALATLCRAVYDPRSDDAAFRRSLTGDSATRRAAFDALRKHYPPRREITGLRVATGGQAELQRVVRALGAQLV