Study : B4WZ99_9GAMM (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C3_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 C3_S1
Complex: BEZ_A_2(6EF6) / Model_45(6EF6/A) = [3.6] Download254.9631.47MSQVDTLDTQKLAEYLEQHIDGFKGPIEADKFEGGQSNPTFKITAASGAYVLRRQPPGKLLKSAHAVDREFRVMAALKDTDVPVPNVLHLCEDRDVIGSMFYVMEFCEGRILWSAGLPEMGEGEAANAVRGEMYSEMNRVLAAMHSVDLEAVGLTDYGKPGNYFERQLGRWTQQYEASKLQEIPAMDSLIEWLQANQPEDDGQVSLVHGDYRLDNMMWHPEKPQVIAVLDWELSTLGHPLADLAYQCMGMRMPQRGAKMAGLQGKDRTALGIPTEKEYVAMYCERRGISQIDNWEFYLAFSFFRLAAICQGVAKRAEDGNASNKQAAEVGALVEPLATMAMQIINEGA
Complex: ATP_A_8(3ATT) / Model_37(3ATT/A) = [4.0] Download1212.4115.73MSQVDTLDTQKLAEYLEQHIDGFKGPIEADKFEGGQSNPTFKITAASGAYVLRRQPPGKLLKSAHAVDREFRVMAALKDTDVPVPNVLHLCEDRDVIGSMFYVMEFCEGRILWSAGLPEMGEGEAANAVRGEMYSEMNRVLAAMHSVDLEAVGLTDYGKPGNYFERQLGRWTQQYEASKLQEIPAMDSLIEWLQANQPEDDGQVSLVHGDYRLDNMMWHPEKPQVIAVLDWELSTLGHPLADLAYQCMGMRMPQRGAKMAGLQGKDRTALGIPTEKEYVAMYCERRGISQIDNWEFYLAFSFFRLAAICQGVAKRAEDGNASNKQAAEVGALVEPLATMAMQIINEGA
Complex: ATP_A_8(3ATT) / Model_3(3ATT/A) = [4.0] Download1190.0016.48MSQVDTLDTQKLAEYLEQHIDGFKGPIEADKFEGGQSNPTFKITAASGAYVLRRQPPGKLLKSAHAVDREFRVMAALKDTDVPVPNVLHLCEDRDVIGSMFYVMEFCEGRILWSAGLPEMGEGEAANAVRGEMYSEMNRVLAAMHSVDLEAVGLTDYGKPGNYFERQLGRWTQQYEASKLQEIPAMDSLIEWLQANQPEDDGQVSLVHGDYRLDNMMWHPEKPQVIAVLDWELSTLGHPLADLAYQCMGMRMPQRGAKMAGLQGKDRTALGIPTEKEYVAMYCERRGISQIDNWEFYLAFSFFRLAAICQGVAKRAEDGNASNKQAAEVGALVEPLATMAMQIINEGA
Complex: AMP_A_3(4R78) / Model_50(4R78/A) = [4.1] Download812.3926.00MSQVDTLDTQKLAEYLEQHIDGFKGPIEADKFEGGQSNPTFKITAASGAYVLRRQPPGKLLKSAHAVDREFRVMAALKDTDVPVPNVLHLCEDRDVIGSMFYVMEFCEGRILWSAGLPEMGEGEAANAVRGEMYSEMNRVLAAMHSVDLEAVGLTDYGKPGNYFERQLGRWTQQYEASKLQEIPAMDSLIEWLQANQPEDDGQVSLVHGDYRLDNMMWHPEKPQVIAVLDWELSTLGHPLADLAYQCMGMRMPQRGAKMAGLQGKDRTALGIPTEKEYVAMYCERRGISQIDNWEFYLAFSFFRLAAICQGVAKRAEDGNASNKQAAEVGALVEPLATMAMQIINEGA
Complex: ADP_A_7(1J7L) / Model_25(1J7L/A) = [4.8] Download705.9726.32MSQVDTLDTQKLAEYLEQHIDGFKGPIEADKFEGGQSNPTFKITAASGAYVLRRQPPGKLLKSAHAVDREFRVMAALKDTDVPVPNVLHLCEDRDVIGSMFYVMEFCEGRILWSAGLPEMGEGEAANAVRGEMYSEMNRVLAAMHSVDLEAVGLTDYGKPGNYFERQLGRWTQQYEASKLQEIPAMDSLIEWLQANQPEDDGQVSLVHGDYRLDNMMWHPEKPQVIAVLDWELSTLGHPLADLAYQCMGMRMPQRGAKMAGLQGKDRTALGIPTEKEYVAMYCERRGISQIDNWEFYLAFSFFRLAAICQGVAKRAEDGNASNKQAAEVGALVEPLATMAMQIINEGA
Consensus
[pKd Mean = 4.10]		-835
(s=352)		23
(s=6)		MSQVDTLDTQKLAEYLEQHIDGFKGPIEADKFEGGQSNPTFKITAASGAYVLRRQPPGKLLKSAHAVDREFRVMAALKDTDVPVPNVLHLCEDRDVIGSMFYVMEFCEGRILWSAGLPEMGEGEAANAVRGEMYSEMNRVLAAMHSVDLEAVGLTDYGKPGNYFERQLGRWTQQYEASKLQEIPAMDSLIEWLQANQPEDDGQVSLVHGDYRLDNMMWHPEKPQVIAVLDWELSTLGHPLADLAYQCMGMRMPQRGAKMAGLQGKDRTALGIPTEKEYVAMYCERRGISQIDNWEFYLAFSFFRLAAICQGVAKRAEDGNASNKQAAEVGALVEPLATMAMQIINEGA