Study : jhp_0275 (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: PLP_A_2(2YXX) / Model_28(2YXX/A) = [3.2] Download483.434.45MFNYEELFQTYKTPFYLYDFDKIKQAFLNYKEAFKGRKSLICYALKANSNLSILSLLANLGSGADCVSIGEIQRALKAGIKPYKIVFSGVGKSAFEIEQALKLNILFLNVESFMELKTIETIAQSLGIKARISIRINPNIDAKTHPYISTGLKENKFGVEEKEALEMFLWAKKSAFLEPVSVHFHIGSQLLDLDPITEASQKVAKIAKSLIALGIDLRFFDVGGGIGVSYENEETIKLYDYAQGILNSLQGLDLTIICEPGRSIVAESGELITQVLYEKKAQNKRFVIVDAGMNDFLRPSLYHAKHAIRVITPCGGREISPCDVVGPVCESSDTFLKDANLPELEPGDKLAIEKVGAYGSSMASQYNSRPKLLELALEDHKIRVIRKREALEDLWRLEIEGLEGV
Complex: PLP_A_2(2YXX) / Model_8(2YXX/A) = [3.2] Download526.354.45MFNYEELFQTYKTPFYLYDFDKIKQAFLNYKEAFKGRKSLICYALKANSNLSILSLLANLGSGADCVSIGEIQRALKAGIKPYKIVFSGVGKSAFEIEQALKLNILFLNVESFMELKTIETIAQSLGIKARISIRINPNIDAKTHPYISTGLKENKFGVEEKEALEMFLWAKKSAFLEPVSVHFHIGSQLLDLDPITEASQKVAKIAKSLIALGIDLRFFDVGGGIGVSYENEETIKLYDYAQGILNSLQGLDLTIICEPGRSIVAESGELITQVLYEKKAQNKRFVIVDAGMNDFLRPSLYHAKHAIRVITPCGGREISPCDVVGPVCESSDTFLKDANLPELEPGDKLAIEKVGAYGSSMASQYNSRPKLLELALEDHKIRVIRKREALEDLWRLEIEGLEGV
Complex: LYS_A_3(3C5Q) / Model_2(3C5Q/A) = [3.4] Download19849.1121.85MFNYEELFQTYKTPFYLYDFDKIKQAFLNYKEAFKGRKSLICYALKANSNLSILSLLANLGSGADCVSIGEIQRALKAGIKPYKIVFSGVGKSAFEIEQALKLNILFLNVESFMELKTIETIAQSLGIKARISIRINPNIDAKTHPYISTGLKENKFGVEEKEALEMFLWAKKSAFLEPVSVHFHIGSQLLDLDPITEASQKVAKIAKSLIALGIDLRFFDVGGGIGVSYENEETIKLYDYAQGILNSLQGLDLTIICEPGRSIVAESGELITQVLYEKKAQNKRFVIVDAGMNDFLRPSLYHAKHAIRVITPCGGREISPCDVVGPVCESSDTFLKDANLPELEPGDKLAIEKVGAYGSSMASQYNSRPKLLELALEDHKIRVIRKREALEDLWRLEIEGLEGV
Complex: LYS_A_3(1KO0) / Model_10(1KO0/A) = [3.8] Download18884.7622.35MFNYEELFQTYKTPFYLYDFDKIKQAFLNYKEAFKGRKSLICYALKANSNLSILSLLANLGSGADCVSIGEIQRALKAGIKPYKIVFSGVGKSAFEIEQALKLNILFLNVESFMELKTIETIAQSLGIKARISIRINPNIDAKTHPYISTGLKENKFGVEEKEALEMFLWAKKSAFLEPVSVHFHIGSQLLDLDPITEASQKVAKIAKSLIALGIDLRFFDVGGGIGVSYENEETIKLYDYAQGILNSLQGLDLTIICEPGRSIVAESGELITQVLYEKKAQNKRFVIVDAGMNDFLRPSLYHAKHAIRVITPCGGREISPCDVVGPVCESSDTFLKDANLPELEPGDKLAIEKVGAYGSSMASQYNSRPKLLELALEDHKIRVIRKREALEDLWRLEIEGLEGV
Complex: PLP_A_2(3C5Q) / Model_2(3C5Q/A) = [4.8] Download612.759.37MFNYEELFQTYKTPFYLYDFDKIKQAFLNYKEAFKGRKSLICYALKANSNLSILSLLANLGSGADCVSIGEIQRALKAGIKPYKIVFSGVGKSAFEIEQALKLNILFLNVESFMELKTIETIAQSLGIKARISIRINPNIDAKTHPYISTGLKENKFGVEEKEALEMFLWAKKSAFLEPVSVHFHIGSQLLDLDPITEASQKVAKIAKSLIALGIDLRFFDVGGGIGVSYENEETIKLYDYAQGILNSLQGLDLTIICEPGRSIVAESGELITQVLYEKKAQNKRFVIVDAGMNDFLRPSLYHAKHAIRVITPCGGREISPCDVVGPVCESSDTFLKDANLPELEPGDKLAIEKVGAYGSSMASQYNSRPKLLELALEDHKIRVIRKREALEDLWRLEIEGLEGV
Consensus
[pKd Mean = 3.68]		-8071
(s=9227)		12
(s=8)		MFNYEELFQTYKTPFYLYDFDKIKQAFLNYKEAFKGRKSLICYALKANSNLSILSLLANLGSGADCVSIGEIQRALKAGIKPYKIVFSGVGKSAFEIEQALKLNILFLNVESFMELKTIETIAQSLGIKARISIRINPNIDAKTHPYISTGLKENKFGVEEKEALEMFLWAKKSAFLEPVSVHFHIGSQLLDLDPITEASQKVAKIAKSLIALGIDLRFFDVGGGIGVSYENEETIKLYDYAQGILNSLQGLDLTIICEPGRSIVAESGELITQVLYEKKAQNKRFVIVDAGMNDFLRPSLYHAKHAIRVITPCGGREISPCDVVGPVCESSDTFLKDANLPELEPGDKLAIEKVGAYGSSMASQYNSRPKLLELALEDHKIRVIRKREALEDLWRLEIEGLEGV