Study : bsu06070 (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: ATP_Y_11(3UBT) / Model_24(3UBT/Y) = [3.4] Download1423.1810.84MKVVSLFSGIGGIELGLHQSGHTTEIFCEVDPLAKAVLSKNFPGVKIEDDINEIRELPSCDLVAAGFPCQDLSQAGGKEGIDGSRSGLVKKLFELIEKKEHANRPPWILIENVPYMLRLNRGKAMSYLTSVLSELGYTWAYRTVDARCFGLPQRRHRVILLASLFEDPKDVIFSQDHSEPDLDGKPSVVDHSNYYGFYWTEGLRGVGWAREAVPPIKCGSSVGIASPPAVWSPYEDIVGTINIRDAERLQGFPEDWTNITTETGKDIKEGARWRLVGNAVSVRVSKWIGENLSQPKGSISDFEGELVTKTWPSAAWGYGDKKYKVPVSKWVANTEQIAISEFLNHPLKPLSARALNGFLGRAARCTNVNYSDEFINSLERCKDRQLQKV
Complex: NACID_C_2(10MH) / Model_10(10MH/A) = [4.3] Download--MKVVSLFSGIGGIELGLHQSGHTTEIFCEVDPLAKAVLSKNFPGVKIEDDINEIRELPSCDLVAAGFPCQDLSQAGGKEGIDGSRSGLVKKLFELIEKKEHANRPPWILIENVPYMLRLNRGKAMSYLTSVLSELGYTWAYRTVDARCFGLPQRRHRVILLASLFEDPKDVIFSQDHSEPDLDGKPSVVDHSNYYGFYWTEGLRGVGWAREAVPPIKCGSSVGIASPPAVWSPYEDIVGTINIRDAERLQGFPEDWTNITTETGKDIKEGARWRLVGNAVSVRVSKWIGENLSQPKGSISDFEGELVTKTWPSAAWGYGDKKYKVPVSKWVANTEQIAISEFLNHPLKPLSARALNGFLGRAARCTNVNYSDEFINSLERCKDRQLQKV
Complex: NACID_D_2(1M0E) / Model_12(1M0E/A) = [5.9] Download--MKVVSLFSGIGGIELGLHQSGHTTEIFCEVDPLAKAVLSKNFPGVKIEDDINEIRELPSCDLVAAGFPCQDLSQAGGKEGIDGSRSGLVKKLFELIEKKEHANRPPWILIENVPYMLRLNRGKAMSYLTSVLSELGYTWAYRTVDARCFGLPQRRHRVILLASLFEDPKDVIFSQDHSEPDLDGKPSVVDHSNYYGFYWTEGLRGVGWAREAVPPIKCGSSVGIASPPAVWSPYEDIVGTINIRDAERLQGFPEDWTNITTETGKDIKEGARWRLVGNAVSVRVSKWIGENLSQPKGSISDFEGELVTKTWPSAAWGYGDKKYKVPVSKWVANTEQIAISEFLNHPLKPLSARALNGFLGRAARCTNVNYSDEFINSLERCKDRQLQKV
Complex: SAH_A_4(2C7O) / Model_14(2C7O/A) = [5.9] Download1463.219.77MKVVSLFSGIGGIELGLHQSGHTTEIFCEVDPLAKAVLSKNFPGVKIEDDINEIRELPSCDLVAAGFPCQDLSQAGGKEGIDGSRSGLVKKLFELIEKKEHANRPPWILIENVPYMLRLNRGKAMSYLTSVLSELGYTWAYRTVDARCFGLPQRRHRVILLASLFEDPKDVIFSQDHSEPDLDGKPSVVDHSNYYGFYWTEGLRGVGWAREAVPPIKCGSSVGIASPPAVWSPYEDIVGTINIRDAERLQGFPEDWTNITTETGKDIKEGARWRLVGNAVSVRVSKWIGENLSQPKGSISDFEGELVTKTWPSAAWGYGDKKYKVPVSKWVANTEQIAISEFLNHPLKPLSARALNGFLGRAARCTNVNYSDEFINSLERCKDRQLQKV
Complex: SAH_A_4(5CIY) / Model_20(5CIY/A) = [5.9] Download1517.842.72MKVVSLFSGIGGIELGLHQSGHTTEIFCEVDPLAKAVLSKNFPGVKIEDDINEIRELPSCDLVAAGFPCQDLSQAGGKEGIDGSRSGLVKKLFELIEKKEHANRPPWILIENVPYMLRLNRGKAMSYLTSVLSELGYTWAYRTVDARCFGLPQRRHRVILLASLFEDPKDVIFSQDHSEPDLDGKPSVVDHSNYYGFYWTEGLRGVGWAREAVPPIKCGSSVGIASPPAVWSPYEDIVGTINIRDAERLQGFPEDWTNITTETGKDIKEGARWRLVGNAVSVRVSKWIGENLSQPKGSISDFEGELVTKTWPSAAWGYGDKKYKVPVSKWVANTEQIAISEFLNHPLKPLSARALNGFLGRAARCTNVNYSDEFINSLERCKDRQLQKV
Consensus
[pKd Mean = 5.08]
-1468
(s=38)
7
(s=3)
MKVVSLFSGIGGIELGLHQSGHTTEIFCEVDPLAKAVLSKNFPGVKIEDDINEIRELPSCDLVAAGFPCQDLSQAGGKEGIDGSRSGLVKKLFELIEKKEHANRPPWILIENVPYMLRLNRGKAMSYLTSVLSELGYTWAYRTVDARCFGLPQRRHRVILLASLFEDPKDVIFSQDHSEPDLDGKPSVVDHSNYYGFYWTEGLRGVGWAREAVPPIKCGSSVGIASPPAVWSPYEDIVGTINIRDAERLQGFPEDWTNITTETGKDIKEGARWRLVGNAVSVRVSKWIGENLSQPKGSISDFEGELVTKTWPSAAWGYGDKKYKVPVSKWVANTEQIAISEFLNHPLKPLSARALNGFLGRAARCTNVNYSDEFINSLERCKDRQLQKV