Study : bsu22700 (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: ADP_B_7(1NVA) / Model_34(1NVA/B) = [4.2] Download1344.9017.77MKTLHVQTASSSYPVFIGQGIRKKACELLTSLNRPLTRIMFVTDEEVDRLYGDEMLHLLQEKWPVKKVTVPSGEQAKSMDMYTKLQSEAIRFHMDRSSCIIAFGGGVVGDLAGFVAATFMRGIDFIQMPTTLLAHDSAVGGKVAVNHPLGKNLIGAFYQPKAVLYDTDFLRSLPEKELRSGMAEVIKHAFIYDRAFLEELLNIHSLRDITNDQLNDMIFKGISIKASVVQQDEKEEGIRAYLNFGHTLGHAVEAEYGYGQITHGDAVALGMQFALYISEKTVGCEMDRKRLVSWLKSLGYPSQIRKETETSVLLNRMMNDKKTRGGKIQFIVLNELGKVADHTFSRNELESWLNKWRLEETS
Complex: CRB_B_6(1XAI) / Model_21(1XAI/B) = [4.4] Download566.265.61MKTLHVQTASSSYPVFIGQGIRKKACELLTSLNRPLTRIMFVTDEEVDRLYGDEMLHLLQEKWPVKKVTVPSGEQAKSMDMYTKLQSEAIRFHMDRSSCIIAFGGGVVGDLAGFVAATFMRGIDFIQMPTTLLAHDSAVGGKVAVNHPLGKNLIGAFYQPKAVLYDTDFLRSLPEKELRSGMAEVIKHAFIYDRAFLEELLNIHSLRDITNDQLNDMIFKGISIKASVVQQDEKEEGIRAYLNFGHTLGHAVEAEYGYGQITHGDAVALGMQFALYISEKTVGCEMDRKRLVSWLKSLGYPSQIRKETETSVLLNRMMNDKKTRGGKIQFIVLNELGKVADHTFSRNELESWLNKWRLEETS
Complex: ADP_C_13(1NVF) / Model_29(1NVF/C) = [4.6] Download1110.1729.21MKTLHVQTASSSYPVFIGQGIRKKACELLTSLNRPLTRIMFVTDEEVDRLYGDEMLHLLQEKWPVKKVTVPSGEQAKSMDMYTKLQSEAIRFHMDRSSCIIAFGGGVVGDLAGFVAATFMRGIDFIQMPTTLLAHDSAVGGKVAVNHPLGKNLIGAFYQPKAVLYDTDFLRSLPEKELRSGMAEVIKHAFIYDRAFLEELLNIHSLRDITNDQLNDMIFKGISIKASVVQQDEKEEGIRAYLNFGHTLGHAVEAEYGYGQITHGDAVALGMQFALYISEKTVGCEMDRKRLVSWLKSLGYPSQIRKETETSVLLNRMMNDKKTRGGKIQFIVLNELGKVADHTFSRNELESWLNKWRLEETS
Complex: CRB_A_5(1XAI) / Model_3(1XAI/A) = [4.6] Download647.001.09MKTLHVQTASSSYPVFIGQGIRKKACELLTSLNRPLTRIMFVTDEEVDRLYGDEMLHLLQEKWPVKKVTVPSGEQAKSMDMYTKLQSEAIRFHMDRSSCIIAFGGGVVGDLAGFVAATFMRGIDFIQMPTTLLAHDSAVGGKVAVNHPLGKNLIGAFYQPKAVLYDTDFLRSLPEKELRSGMAEVIKHAFIYDRAFLEELLNIHSLRDITNDQLNDMIFKGISIKASVVQQDEKEEGIRAYLNFGHTLGHAVEAEYGYGQITHGDAVALGMQFALYISEKTVGCEMDRKRLVSWLKSLGYPSQIRKETETSVLLNRMMNDKKTRGGKIQFIVLNELGKVADHTFSRNELESWLNKWRLEETS
Complex: CRB_B_9(1NVB) / Model_33(1NVB/B) = [4.7] Download537.376.00MKTLHVQTASSSYPVFIGQGIRKKACELLTSLNRPLTRIMFVTDEEVDRLYGDEMLHLLQEKWPVKKVTVPSGEQAKSMDMYTKLQSEAIRFHMDRSSCIIAFGGGVVGDLAGFVAATFMRGIDFIQMPTTLLAHDSAVGGKVAVNHPLGKNLIGAFYQPKAVLYDTDFLRSLPEKELRSGMAEVIKHAFIYDRAFLEELLNIHSLRDITNDQLNDMIFKGISIKASVVQQDEKEEGIRAYLNFGHTLGHAVEAEYGYGQITHGDAVALGMQFALYISEKTVGCEMDRKRLVSWLKSLGYPSQIRKETETSVLLNRMMNDKKTRGGKIQFIVLNELGKVADHTFSRNELESWLNKWRLEETS
Consensus
[pKd Mean = 4.50]
-841
(s=326)
11
(s=10)
MKTLHVQTASSSYPVFIGQGIRKKACELLTSLNRPLTRIMFVTDEEVDRLYGDEMLHLLQEKWPVKKVTVPSGEQAKSMDMYTKLQSEAIRFHMDRSSCIIAFGGGVVGDLAGFVAATFMRGIDFIQMPTTLLAHDSAVGGKVAVNHPLGKNLIGAFYQPKAVLYDTDFLRSLPEKELRSGMAEVIKHAFIYDRAFLEELLNIHSLRDITNDQLNDMIFKGISIKASVVQQDEKEEGIRAYLNFGHTLGHAVEAEYGYGQITHGDAVALGMQFALYISEKTVGCEMDRKRLVSWLKSLGYPSQIRKETETSVLLNRMMNDKKTRGGKIQFIVLNELGKVADHTFSRNELESWLNKWRLEETS