Study : bsu17600 (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: RUU_A_4(4QE1) / Model_50(4QE1/A) = [3.1] Download422.290.67MAQSHSSSINYFGSANKVVYEGKDSTNPLAFKYYNPQEVIGGKTLKEHLRFSIAYWHTFTADGTDVFGAATMQRPWDHYKGMDLAKMRVEAAFEMFEKLDAPFFAFHDRDIAPEGSTLKETNQNLDMIMGMIKDYMRNSGVKLLWNTANMFTNPRFVHGAATSCNADVFAYAAAQVKKGLETAKELGAENYVFWGGREGYETLLNTDLKFELDNLARFMHMAVDYAKEIGYTGQFLIEPKPKEPTTHQYDTDAATTIAFLKQYGLDNHFKLNLEANHATLAGHTFEHELRMARVHGLLGSVDANQGHPLLGWDTDEFPTDLYSTTLAMYEILQNGGLGSGGLNFDAKVRRSSFEPDDLIYAHIAGMDAFARGLKVAHKLIEDRVFEDVIQHRYRSFTEGIGLEIIEGRANFHTLEQYALNHKSIKNESGRQEKLKAILNQYILEV
Complex: XYL_A_3(1XLD) / Model_90(1XLD/A) = [3.1] Download355.933.67MAQSHSSSINYFGSANKVVYEGKDSTNPLAFKYYNPQEVIGGKTLKEHLRFSIAYWHTFTADGTDVFGAATMQRPWDHYKGMDLAKMRVEAAFEMFEKLDAPFFAFHDRDIAPEGSTLKETNQNLDMIMGMIKDYMRNSGVKLLWNTANMFTNPRFVHGAATSCNADVFAYAAAQVKKGLETAKELGAENYVFWGGREGYETLLNTDLKFELDNLARFMHMAVDYAKEIGYTGQFLIEPKPKEPTTHQYDTDAATTIAFLKQYGLDNHFKLNLEANHATLAGHTFEHELRMARVHGLLGSVDANQGHPLLGWDTDEFPTDLYSTTLAMYEILQNGGLGSGGLNFDAKVRRSSFEPDDLIYAHIAGMDAFARGLKVAHKLIEDRVFEDVIQHRYRSFTEGIGLEIIEGRANFHTLEQYALNHKSIKNESGRQEKLKAILNQYILEV
Complex: TRS_B_16(1O1H) / Model_38(1O1H/B) = [3.2] Download431.770.67MAQSHSSSINYFGSANKVVYEGKDSTNPLAFKYYNPQEVIGGKTLKEHLRFSIAYWHTFTADGTDVFGAATMQRPWDHYKGMDLAKMRVEAAFEMFEKLDAPFFAFHDRDIAPEGSTLKETNQNLDMIMGMIKDYMRNSGVKLLWNTANMFTNPRFVHGAATSCNADVFAYAAAQVKKGLETAKELGAENYVFWGGREGYETLLNTDLKFELDNLARFMHMAVDYAKEIGYTGQFLIEPKPKEPTTHQYDTDAATTIAFLKQYGLDNHFKLNLEANHATLAGHTFEHELRMARVHGLLGSVDANQGHPLLGWDTDEFPTDLYSTTLAMYEILQNGGLGSGGLNFDAKVRRSSFEPDDLIYAHIAGMDAFARGLKVAHKLIEDRVFEDVIQHRYRSFTEGIGLEIIEGRANFHTLEQYALNHKSIKNESGRQEKLKAILNQYILEV
Complex: XYL_A_3(1XLJ) / Model_78(1XLJ/A) = [3.2] Download487.493.67MAQSHSSSINYFGSANKVVYEGKDSTNPLAFKYYNPQEVIGGKTLKEHLRFSIAYWHTFTADGTDVFGAATMQRPWDHYKGMDLAKMRVEAAFEMFEKLDAPFFAFHDRDIAPEGSTLKETNQNLDMIMGMIKDYMRNSGVKLLWNTANMFTNPRFVHGAATSCNADVFAYAAAQVKKGLETAKELGAENYVFWGGREGYETLLNTDLKFELDNLARFMHMAVDYAKEIGYTGQFLIEPKPKEPTTHQYDTDAATTIAFLKQYGLDNHFKLNLEANHATLAGHTFEHELRMARVHGLLGSVDANQGHPLLGWDTDEFPTDLYSTTLAMYEILQNGGLGSGGLNFDAKVRRSSFEPDDLIYAHIAGMDAFARGLKVAHKLIEDRVFEDVIQHRYRSFTEGIGLEIIEGRANFHTLEQYALNHKSIKNESGRQEKLKAILNQYILEV
Complex: GLC_A_4(3KBM) / Model_68(3KBM/A) = [3.2] Download462.113.95MAQSHSSSINYFGSANKVVYEGKDSTNPLAFKYYNPQEVIGGKTLKEHLRFSIAYWHTFTADGTDVFGAATMQRPWDHYKGMDLAKMRVEAAFEMFEKLDAPFFAFHDRDIAPEGSTLKETNQNLDMIMGMIKDYMRNSGVKLLWNTANMFTNPRFVHGAATSCNADVFAYAAAQVKKGLETAKELGAENYVFWGGREGYETLLNTDLKFELDNLARFMHMAVDYAKEIGYTGQFLIEPKPKEPTTHQYDTDAATTIAFLKQYGLDNHFKLNLEANHATLAGHTFEHELRMARVHGLLGSVDANQGHPLLGWDTDEFPTDLYSTTLAMYEILQNGGLGSGGLNFDAKVRRSSFEPDDLIYAHIAGMDAFARGLKVAHKLIEDRVFEDVIQHRYRSFTEGIGLEIIEGRANFHTLEQYALNHKSIKNESGRQEKLKAILNQYILEV
Consensus
[pKd Mean = 3.16]
-431
(s=44)
2
(s=1)
MAQSHSSSINYFGSANKVVYEGKDSTNPLAFKYYNPQEVIGGKTLKEHLRFSIAYWHTFTADGTDVFGAATMQRPWDHYKGMDLAKMRVEAAFEMFEKLDAPFFAFHDRDIAPEGSTLKETNQNLDMIMGMIKDYMRNSGVKLLWNTANMFTNPRFVHGAATSCNADVFAYAAAQVKKGLETAKELGAENYVFWGGREGYETLLNTDLKFELDNLARFMHMAVDYAKEIGYTGQFLIEPKPKEPTTHQYDTDAATTIAFLKQYGLDNHFKLNLEANHATLAGHTFEHELRMARVHGLLGSVDANQGHPLLGWDTDEFPTDLYSTTLAMYEILQNGGLGSGGLNFDAKVRRSSFEPDDLIYAHIAGMDAFARGLKVAHKLIEDRVFEDVIQHRYRSFTEGIGLEIIEGRANFHTLEQYALNHKSIKNESGRQEKLKAILNQYILEV