Study : bsu13700 (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: ADP_D_6(4FD2) / Model_23(4FD2/D) = [6.0] Download1001.6925.15MRCQHCHQNEATIRLNMQINSVHKQMVLCETCYNELTRKPSMSMGPQSFGFPFEQAFQPKEQSAAKQSEKKGLLDELAQNITNGAKAGLIDPVIGRDDEVARVIEILNRRNKNNPVLIGEPGVGKTAIAEGLALKIAEGDVPNKLKNKELYLLDVASLVANTGIRGQFEERMKQLITELKERKNVILFIDEIHLLVGAGSAEGSMDAGNILKPALARGELQVIGATTLKEYRQIEKDAALERRFQPVMVQEPSIEQAILILQGIKDKYEAYHGVTFSDEAIKACVTLSSRYIQDRHLPDKAIDLLDEAGSKANLLIDELNDEDAAERLTAIEAEKTKALEEENYELAAKLRDEELALEKKLNSSSAHTAVTVEAEHIQEIVEQKTGIPVGKLQADEQTKMKELEAKLHERVIGQEAAVQKVAKAVRRSRAGLKSKNRPVGSFLFVGPTGVGKTELSKTLADELFGTKDAIIRLDMSEYMEKHAVSKIIGSPPGYVGHEEAGQLTEKVRRNPYSIVLLDEIEKAHPDVQHMFLQIMEDGRLTDSQGRTVSFKDTVIIMTSNAGAGEKQTKVGFQSDDSVIEEQTLIDSLSMFFKPEFLNRFDSIIEFRSLEKEHLVKIVSLLLGELEETLAERGISLNVTDEAKEKIAELGYHPSFGARPLRRTIQEWVEDEMTDLLLDNGEITSFHVILEDDKIKVRAK
Complex: ADP_B_5(4FD2) / Model_24(4FD2/B) = [6.2] Download1080.4124.88MRCQHCHQNEATIRLNMQINSVHKQMVLCETCYNELTRKPSMSMGPQSFGFPFEQAFQPKEQSAAKQSEKKGLLDELAQNITNGAKAGLIDPVIGRDDEVARVIEILNRRNKNNPVLIGEPGVGKTAIAEGLALKIAEGDVPNKLKNKELYLLDVASLVANTGIRGQFEERMKQLITELKERKNVILFIDEIHLLVGAGSAEGSMDAGNILKPALARGELQVIGATTLKEYRQIEKDAALERRFQPVMVQEPSIEQAILILQGIKDKYEAYHGVTFSDEAIKACVTLSSRYIQDRHLPDKAIDLLDEAGSKANLLIDELNDEDAAERLTAIEAEKTKALEEENYELAAKLRDEELALEKKLNSSSAHTAVTVEAEHIQEIVEQKTGIPVGKLQADEQTKMKELEAKLHERVIGQEAAVQKVAKAVRRSRAGLKSKNRPVGSFLFVGPTGVGKTELSKTLADELFGTKDAIIRLDMSEYMEKHAVSKIIGSPPGYVGHEEAGQLTEKVRRNPYSIVLLDEIEKAHPDVQHMFLQIMEDGRLTDSQGRTVSFKDTVIIMTSNAGAGEKQTKVGFQSDDSVIEEQTLIDSLSMFFKPEFLNRFDSIIEFRSLEKEHLVKIVSLLLGELEETLAERGISLNVTDEAKEKIAELGYHPSFGARPLRRTIQEWVEDEMTDLLLDNGEITSFHVILEDDKIKVRAK
Complex: ADP_A_4(4FCV) / Model_14(4FCV/A) = [6.5] Download1058.3824.88MRCQHCHQNEATIRLNMQINSVHKQMVLCETCYNELTRKPSMSMGPQSFGFPFEQAFQPKEQSAAKQSEKKGLLDELAQNITNGAKAGLIDPVIGRDDEVARVIEILNRRNKNNPVLIGEPGVGKTAIAEGLALKIAEGDVPNKLKNKELYLLDVASLVANTGIRGQFEERMKQLITELKERKNVILFIDEIHLLVGAGSAEGSMDAGNILKPALARGELQVIGATTLKEYRQIEKDAALERRFQPVMVQEPSIEQAILILQGIKDKYEAYHGVTFSDEAIKACVTLSSRYIQDRHLPDKAIDLLDEAGSKANLLIDELNDEDAAERLTAIEAEKTKALEEENYELAAKLRDEELALEKKLNSSSAHTAVTVEAEHIQEIVEQKTGIPVGKLQADEQTKMKELEAKLHERVIGQEAAVQKVAKAVRRSRAGLKSKNRPVGSFLFVGPTGVGKTELSKTLADELFGTKDAIIRLDMSEYMEKHAVSKIIGSPPGYVGHEEAGQLTEKVRRNPYSIVLLDEIEKAHPDVQHMFLQIMEDGRLTDSQGRTVSFKDTVIIMTSNAGAGEKQTKVGFQSDDSVIEEQTLIDSLSMFFKPEFLNRFDSIIEFRSLEKEHLVKIVSLLLGELEETLAERGISLNVTDEAKEKIAELGYHPSFGARPLRRTIQEWVEDEMTDLLLDNGEITSFHVILEDDKIKVRAK
Complex: ADP_A_2(4LJ5) / Model_7(4LJ5/A) = [6.5] Download1115.3923.04MRCQHCHQNEATIRLNMQINSVHKQMVLCETCYNELTRKPSMSMGPQSFGFPFEQAFQPKEQSAAKQSEKKGLLDELAQNITNGAKAGLIDPVIGRDDEVARVIEILNRRNKNNPVLIGEPGVGKTAIAEGLALKIAEGDVPNKLKNKELYLLDVASLVANTGIRGQFEERMKQLITELKERKNVILFIDEIHLLVGAGSAEGSMDAGNILKPALARGELQVIGATTLKEYRQIEKDAALERRFQPVMVQEPSIEQAILILQGIKDKYEAYHGVTFSDEAIKACVTLSSRYIQDRHLPDKAIDLLDEAGSKANLLIDELNDEDAAERLTAIEAEKTKALEEENYELAAKLRDEELALEKKLNSSSAHTAVTVEAEHIQEIVEQKTGIPVGKLQADEQTKMKELEAKLHERVIGQEAAVQKVAKAVRRSRAGLKSKNRPVGSFLFVGPTGVGKTELSKTLADELFGTKDAIIRLDMSEYMEKHAVSKIIGSPPGYVGHEEAGQLTEKVRRNPYSIVLLDEIEKAHPDVQHMFLQIMEDGRLTDSQGRTVSFKDTVIIMTSNAGAGEKQTKVGFQSDDSVIEEQTLIDSLSMFFKPEFLNRFDSIIEFRSLEKEHLVKIVSLLLGELEETLAERGISLNVTDEAKEKIAELGYHPSFGARPLRRTIQEWVEDEMTDLLLDNGEITSFHVILEDDKIKVRAK
Complex: ADP_A_4(4FD2) / Model_12(4FD2/A) = [6.6] Download1049.3425.81MRCQHCHQNEATIRLNMQINSVHKQMVLCETCYNELTRKPSMSMGPQSFGFPFEQAFQPKEQSAAKQSEKKGLLDELAQNITNGAKAGLIDPVIGRDDEVARVIEILNRRNKNNPVLIGEPGVGKTAIAEGLALKIAEGDVPNKLKNKELYLLDVASLVANTGIRGQFEERMKQLITELKERKNVILFIDEIHLLVGAGSAEGSMDAGNILKPALARGELQVIGATTLKEYRQIEKDAALERRFQPVMVQEPSIEQAILILQGIKDKYEAYHGVTFSDEAIKACVTLSSRYIQDRHLPDKAIDLLDEAGSKANLLIDELNDEDAAERLTAIEAEKTKALEEENYELAAKLRDEELALEKKLNSSSAHTAVTVEAEHIQEIVEQKTGIPVGKLQADEQTKMKELEAKLHERVIGQEAAVQKVAKAVRRSRAGLKSKNRPVGSFLFVGPTGVGKTELSKTLADELFGTKDAIIRLDMSEYMEKHAVSKIIGSPPGYVGHEEAGQLTEKVRRNPYSIVLLDEIEKAHPDVQHMFLQIMEDGRLTDSQGRTVSFKDTVIIMTSNAGAGEKQTKVGFQSDDSVIEEQTLIDSLSMFFKPEFLNRFDSIIEFRSLEKEHLVKIVSLLLGELEETLAERGISLNVTDEAKEKIAELGYHPSFGARPLRRTIQEWVEDEMTDLLLDNGEITSFHVILEDDKIKVRAK
Consensus
[pKd Mean = 6.36]		-1061
(s=37)		24
(s=1)		MRCQHCHQNEATIRLNMQINSVHKQMVLCETCYNELTRKPSMSMGPQSFGFPFEQAFQPKEQSAAKQSEKKGLLDELAQNITNGAKAGLIDPVIGRDDEVARVIEILNRRNKNNPVLIGEPGVGKTAIAEGLALKIAEGDVPNKLKNKELYLLDVASLVANTGIRGQFEERMKQLITELKERKNVILFIDEIHLLVGAGSAEGSMDAGNILKPALARGELQVIGATTLKEYRQIEKDAALERRFQPVMVQEPSIEQAILILQGIKDKYEAYHGVTFSDEAIKACVTLSSRYIQDRHLPDKAIDLLDEAGSKANLLIDELNDEDAAERLTAIEAEKTKALEEENYELAAKLRDEELALEKKLNSSSAHTAVTVEAEHIQEIVEQKTGIPVGKLQADEQTKMKELEAKLHERVIGQEAAVQKVAKAVRRSRAGLKSKNRPVGSFLFVGPTGVGKTELSKTLADELFGTKDAIIRLDMSEYMEKHAVSKIIGSPPGYVGHEEAGQLTEKVRRNPYSIVLLDEIEKAHPDVQHMFLQIMEDGRLTDSQGRTVSFKDTVIIMTSNAGAGEKQTKVGFQSDDSVIEEQTLIDSLSMFFKPEFLNRFDSIIEFRSLEKEHLVKIVSLLLGELEETLAERGISLNVTDEAKEKIAELGYHPSFGARPLRRTIQEWVEDEMTDLLLDNGEITSFHVILEDDKIKVRAK