Study : jhp_1098 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ATP_A_5(1B0U) / Model_107(1B0U/A) = [5.6] Download1245.2414.28MSAILETKGLKKTYQNHLVLDGINFTLNKGEVAVILGPSGCGKSTFLKCLNGLEKIDEGEILFENTNLNTPSTNWNQMRQKIGMVFQNYELFPHLNVLDNILLAPLKVQKRSKDEVLSQAVELLKRVGLEHKQQAYPKELSGGQKQRVAIVRSLCMRPKIMLFDEVTASLDPEMVKEVLEVILELAKTGMSMVIVTHEMKFAQKIASKIVFFDSGKIAEENSAKEFFNHPKSQRAQKFLETFHFLGSC
Complex: ADP_A_3(3TIF) / Model_90(3TIF/A) = [5.9] Download1033.7023.17MSAILETKGLKKTYQNHLVLDGINFTLNKGEVAVILGPSGCGKSTFLKCLNGLEKIDEGEILFENTNLNTPSTNWNQMRQKIGMVFQNYELFPHLNVLDNILLAPLKVQKRSKDEVLSQAVELLKRVGLEHKQQAYPKELSGGQKQRVAIVRSLCMRPKIMLFDEVTASLDPEMVKEVLEVILELAKTGMSMVIVTHEMKFAQKIASKIVFFDSGKIAEENSAKEFFNHPKSQRAQKFLETFHFLGSC
Complex: ADP_B_8(3TIF) / Model_89(3TIF/B) = [6.4] Download1663.1519.05MSAILETKGLKKTYQNHLVLDGINFTLNKGEVAVILGPSGCGKSTFLKCLNGLEKIDEGEILFENTNLNTPSTNWNQMRQKIGMVFQNYELFPHLNVLDNILLAPLKVQKRSKDEVLSQAVELLKRVGLEHKQQAYPKELSGGQKQRVAIVRSLCMRPKIMLFDEVTASLDPEMVKEVLEVILELAKTGMSMVIVTHEMKFAQKIASKIVFFDSGKIAEENSAKEFFNHPKSQRAQKFLETFHFLGSC
Complex: ATP_A_5(1L2T) / Model_88(1L2T/A) = [6.7] Download1426.0623.17MSAILETKGLKKTYQNHLVLDGINFTLNKGEVAVILGPSGCGKSTFLKCLNGLEKIDEGEILFENTNLNTPSTNWNQMRQKIGMVFQNYELFPHLNVLDNILLAPLKVQKRSKDEVLSQAVELLKRVGLEHKQQAYPKELSGGQKQRVAIVRSLCMRPKIMLFDEVTASLDPEMVKEVLEVILELAKTGMSMVIVTHEMKFAQKIASKIVFFDSGKIAEENSAKEFFNHPKSQRAQKFLETFHFLGSC
Complex: ATP_B_6(1L2T) / Model_87(1L2T/B) = [6.8] Download1272.8023.17MSAILETKGLKKTYQNHLVLDGINFTLNKGEVAVILGPSGCGKSTFLKCLNGLEKIDEGEILFENTNLNTPSTNWNQMRQKIGMVFQNYELFPHLNVLDNILLAPLKVQKRSKDEVLSQAVELLKRVGLEHKQQAYPKELSGGQKQRVAIVRSLCMRPKIMLFDEVTASLDPEMVKEVLEVILELAKTGMSMVIVTHEMKFAQKIASKIVFFDSGKIAEENSAKEFFNHPKSQRAQKFLETFHFLGSC
Consensus
[pKd Mean = 6.28]
-1328
(s=209)
20
(s=3)
MSAILETKGLKKTYQNHLVLDGINFTLNKGEVAVILGPSGCGKSTFLKCLNGLEKIDEGEILFENTNLNTPSTNWNQMRQKIGMVFQNYELFPHLNVLDNILLAPLKVQKRSKDEVLSQAVELLKRVGLEHKQQAYPKELSGGQKQRVAIVRSLCMRPKIMLFDEVTASLDPEMVKEVLEVILELAKTGMSMVIVTHEMKFAQKIASKIVFFDSGKIAEENSAKEFFNHPKSQRAQKFLETFHFLGSC