Study : PA4435 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C2_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 C2_S1
Complex: FDA_A_20(3OIB) / Model_12(3OIB/A) = [3.4] Download1847.7612.59MTTMIPRTLFSSDHELFRDSVRKFLEQEAVPFHHQWEKDGHVDRALWNKAGEAGMLCSHLPEEYGGMGADFLYSAVVIEEIGRAGLTGIGFSLHSDIAAPYILHYGSEALKRKYLPKLVSGEMVAAIAMTEPGAGSDLQGVKTTAVLDGDEYVINGSKTFITNGFLADLVIVVAKTDPKAGAKGISLFVVEAGTPGFSKGKRLEKVGMKAQDTSELFFQDVRIPRENLLGKDGQGFIYLMQELPQERLTVGIGALASAEAALQWTLDYTRERKAFGKSVADFQNTRFKLAEMATEIQVGRVFVDRCMELHLQGKLDVPTAAMCKYWTTDLQCKVLDECVQLHGGYGFMWEYPVARAWADARVQRIYAGTNEIMKEIIARAL
Complex: FAD_B_7(2PG0) / Model_112(2PG0/A) = [5.5] Download781.3640.68MTTMIPRTLFSSDHELFRDSVRKFLEQEAVPFHHQWEKDGHVDRALWNKAGEAGMLCSHLPEEYGGMGADFLYSAVVIEEIGRAGLTGIGFSLHSDIAAPYILHYGSEALKRKYLPKLVSGEMVAAIAMTEPGAGSDLQGVKTTAVLDGDEYVINGSKTFITNGFLADLVIVVAKTDPKAGAKGISLFVVEAGTPGFSKGKRLEKVGMKAQDTSELFFQDVRIPRENLLGKDGQGFIYLMQELPQERLTVGIGALASAEAALQWTLDYTRERKAFGKSVADFQNTRFKLAEMATEIQVGRVFVDRCMELHLQGKLDVPTAAMCKYWTTDLQCKVLDECVQLHGGYGFMWEYPVARAWADARVQRIYAGTNEIMKEIIARAL
Complex: FAO_A_4(3P4T) / Model_126(3P4T/A) = [7.7] Download1871.7121.43MTTMIPRTLFSSDHELFRDSVRKFLEQEAVPFHHQWEKDGHVDRALWNKAGEAGMLCSHLPEEYGGMGADFLYSAVVIEEIGRAGLTGIGFSLHSDIAAPYILHYGSEALKRKYLPKLVSGEMVAAIAMTEPGAGSDLQGVKTTAVLDGDEYVINGSKTFITNGFLADLVIVVAKTDPKAGAKGISLFVVEAGTPGFSKGKRLEKVGMKAQDTSELFFQDVRIPRENLLGKDGQGFIYLMQELPQERLTVGIGALASAEAALQWTLDYTRERKAFGKSVADFQNTRFKLAEMATEIQVGRVFVDRCMELHLQGKLDVPTAAMCKYWTTDLQCKVLDECVQLHGGYGFMWEYPVARAWADARVQRIYAGTNEIMKEIIARAL
Complex: FAO_B_5(3P4T) / Model_41(3P4T/B) = [7.8] Download1616.1919.14MTTMIPRTLFSSDHELFRDSVRKFLEQEAVPFHHQWEKDGHVDRALWNKAGEAGMLCSHLPEEYGGMGADFLYSAVVIEEIGRAGLTGIGFSLHSDIAAPYILHYGSEALKRKYLPKLVSGEMVAAIAMTEPGAGSDLQGVKTTAVLDGDEYVINGSKTFITNGFLADLVIVVAKTDPKAGAKGISLFVVEAGTPGFSKGKRLEKVGMKAQDTSELFFQDVRIPRENLLGKDGQGFIYLMQELPQERLTVGIGALASAEAALQWTLDYTRERKAFGKSVADFQNTRFKLAEMATEIQVGRVFVDRCMELHLQGKLDVPTAAMCKYWTTDLQCKVLDECVQLHGGYGFMWEYPVARAWADARVQRIYAGTNEIMKEIIARAL
Complex: FAO_A_4(3P4T) / Model_13(3P4T/A) = [8.0] Download1898.0619.14MTTMIPRTLFSSDHELFRDSVRKFLEQEAVPFHHQWEKDGHVDRALWNKAGEAGMLCSHLPEEYGGMGADFLYSAVVIEEIGRAGLTGIGFSLHSDIAAPYILHYGSEALKRKYLPKLVSGEMVAAIAMTEPGAGSDLQGVKTTAVLDGDEYVINGSKTFITNGFLADLVIVVAKTDPKAGAKGISLFVVEAGTPGFSKGKRLEKVGMKAQDTSELFFQDVRIPRENLLGKDGQGFIYLMQELPQERLTVGIGALASAEAALQWTLDYTRERKAFGKSVADFQNTRFKLAEMATEIQVGRVFVDRCMELHLQGKLDVPTAAMCKYWTTDLQCKVLDECVQLHGGYGFMWEYPVARAWADARVQRIYAGTNEIMKEIIARAL
Consensus
[pKd Mean = 6.48]
-1603
(s=422)
22
(s=9)
MTTMIPRTLFSSDHELFRDSVRKFLEQEAVPFHHQWEKDGHVDRALWNKAGEAGMLCSHLPEEYGGMGADFLYSAVVIEEIGRAGLTGIGFSLHSDIAAPYILHYGSEALKRKYLPKLVSGEMVAAIAMTEPGAGSDLQGVKTTAVLDGDEYVINGSKTFITNGFLADLVIVVAKTDPKAGAKGISLFVVEAGTPGFSKGKRLEKVGMKAQDTSELFFQDVRIPRENLLGKDGQGFIYLMQELPQERLTVGIGALASAEAALQWTLDYTRERKAFGKSVADFQNTRFKLAEMATEIQVGRVFVDRCMELHLQGKLDVPTAAMCKYWTTDLQCKVLDECVQLHGGYGFMWEYPVARAWADARVQRIYAGTNEIMKEIIARAL