Study : PA3593 (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] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: FAD_A_3(4Y9L) / Model_2(4Y9L/A) = [10.1] Download676.6523.42MTAMPEILREDTLNIPDSRGLNLYTCDPALERLLEVYLPPALLAEWRPLLERLGARAGGELDVLALAADKNPPVLAPRTRRGEDLQSIRKHPDYVALERVAYAELGLASMSHRPDGPPPLVKYALTHLFVQAEFGLCCPVSMTDSLTRTLRRFGAPELVERYLPSLASRDFDELFQGAMFMTEQAAGSDVARTRTVAREQGGEWKLYGDKWFCSNPDADLAMVLARPEGAPEGMKGVTLFLLPKVREDGTRNAYRIVRLKDKLGSRSMASGEVRLEGASAYLIGEIGRGFQQMADMVNMSRLSNGVRAAGLMRRALSEALFVARHRRAFGKHLIDMPLMQKQLLKMMLPTEQARSMFMQIATLLPRADGGEVEAQKCVRILTPLIKFRACRDARRVTGDAMEVRGGVGYIEEWSDPRLVRDAHLGSIWEGTSNIVALDVARAVSREQALEPLQRHLRRLLDDSDLPGDARDLFDELLVRVVATMADVAERRQDEQVRQAGSALYHLCTAIFMAWEASRQAPDQRRLALAFLVARHKLLPRDPLHLEGWTDQAELLARVVGEVPLSQAEAMQLLPA
Complex: FAD_A_3(3DJL) / Model_56(3DJL/A) = [11.4] Download721.0918.97MTAMPEILREDTLNIPDSRGLNLYTCDPALERLLEVYLPPALLAEWRPLLERLGARAGGELDVLALAADKNPPVLAPRTRRGEDLQSIRKHPDYVALERVAYAELGLASMSHRPDGPPPLVKYALTHLFVQAEFGLCCPVSMTDSLTRTLRRFGAPELVERYLPSLASRDFDELFQGAMFMTEQAAGSDVARTRTVAREQGGEWKLYGDKWFCSNPDADLAMVLARPEGAPEGMKGVTLFLLPKVREDGTRNAYRIVRLKDKLGSRSMASGEVRLEGASAYLIGEIGRGFQQMADMVNMSRLSNGVRAAGLMRRALSEALFVARHRRAFGKHLIDMPLMQKQLLKMMLPTEQARSMFMQIATLLPRADGGEVEAQKCVRILTPLIKFRACRDARRVTGDAMEVRGGVGYIEEWSDPRLVRDAHLGSIWEGTSNIVALDVARAVSREQALEPLQRHLRRLLDDSDLPGDARDLFDELLVRVVATMADVAERRQDEQVRQAGSALYHLCTAIFMAWEASRQAPDQRRLALAFLVARHKLLPRDPLHLEGWTDQAELLARVVGEVPLSQAEAMQLLPA
Complex: FAD_A_3(3DJL) / Model_36(3DJL/A) = [11.4] Download828.4718.97MTAMPEILREDTLNIPDSRGLNLYTCDPALERLLEVYLPPALLAEWRPLLERLGARAGGELDVLALAADKNPPVLAPRTRRGEDLQSIRKHPDYVALERVAYAELGLASMSHRPDGPPPLVKYALTHLFVQAEFGLCCPVSMTDSLTRTLRRFGAPELVERYLPSLASRDFDELFQGAMFMTEQAAGSDVARTRTVAREQGGEWKLYGDKWFCSNPDADLAMVLARPEGAPEGMKGVTLFLLPKVREDGTRNAYRIVRLKDKLGSRSMASGEVRLEGASAYLIGEIGRGFQQMADMVNMSRLSNGVRAAGLMRRALSEALFVARHRRAFGKHLIDMPLMQKQLLKMMLPTEQARSMFMQIATLLPRADGGEVEAQKCVRILTPLIKFRACRDARRVTGDAMEVRGGVGYIEEWSDPRLVRDAHLGSIWEGTSNIVALDVARAVSREQALEPLQRHLRRLLDDSDLPGDARDLFDELLVRVVATMADVAERRQDEQVRQAGSALYHLCTAIFMAWEASRQAPDQRRLALAFLVARHKLLPRDPLHLEGWTDQAELLARVVGEVPLSQAEAMQLLPA
Complex: FAD_A_3(3DJL) / Model_3(3DJL/A) = [11.4] Download544.2422.47MTAMPEILREDTLNIPDSRGLNLYTCDPALERLLEVYLPPALLAEWRPLLERLGARAGGELDVLALAADKNPPVLAPRTRRGEDLQSIRKHPDYVALERVAYAELGLASMSHRPDGPPPLVKYALTHLFVQAEFGLCCPVSMTDSLTRTLRRFGAPELVERYLPSLASRDFDELFQGAMFMTEQAAGSDVARTRTVAREQGGEWKLYGDKWFCSNPDADLAMVLARPEGAPEGMKGVTLFLLPKVREDGTRNAYRIVRLKDKLGSRSMASGEVRLEGASAYLIGEIGRGFQQMADMVNMSRLSNGVRAAGLMRRALSEALFVARHRRAFGKHLIDMPLMQKQLLKMMLPTEQARSMFMQIATLLPRADGGEVEAQKCVRILTPLIKFRACRDARRVTGDAMEVRGGVGYIEEWSDPRLVRDAHLGSIWEGTSNIVALDVARAVSREQALEPLQRHLRRLLDDSDLPGDARDLFDELLVRVVATMADVAERRQDEQVRQAGSALYHLCTAIFMAWEASRQAPDQRRLALAFLVARHKLLPRDPLHLEGWTDQAELLARVVGEVPLSQAEAMQLLPA
Consensus
[pKd Mean = 11.07]		-692
(s=101)		20
(s=2)		MTAMPEILREDTLNIPDSRGLNLYTCDPALERLLEVYLPPALLAEWRPLLERLGARAGGELDVLALAADKNPPVLAPRTRRGEDLQSIRKHPDYVALERVAYAELGLASMSHRPDGPPPLVKYALTHLFVQAEFGLCCPVSMTDSLTRTLRRFGAPELVERYLPSLASRDFDELFQGAMFMTEQAAGSDVARTRTVAREQGGEWKLYGDKWFCSNPDADLAMVLARPEGAPEGMKGVTLFLLPKVREDGTRNAYRIVRLKDKLGSRSMASGEVRLEGASAYLIGEIGRGFQQMADMVNMSRLSNGVRAAGLMRRALSEALFVARHRRAFGKHLIDMPLMQKQLLKMMLPTEQARSMFMQIATLLPRADGGEVEAQKCVRILTPLIKFRACRDARRVTGDAMEVRGGVGYIEEWSDPRLVRDAHLGSIWEGTSNIVALDVARAVSREQALEPLQRHLRRLLDDSDLPGDARDLFDELLVRVVATMADVAERRQDEQVRQAGSALYHLCTAIFMAWEASRQAPDQRRLALAFLVARHKLLPRDPLHLEGWTDQAELLARVVGEVPLSQAEAMQLLPA