Study : PA0004 (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: B48_B_4(3G75) / Model_108(3G75/B) = [4.1] Download810.909.39MSENNTYDSSSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNSIDEALAGYCSEISITIHTDESITVRDNGRGIPVDIHKEEGVSAAEVIMTVLHAGGKFDDNTYKVSGGLHGVGVSVVNALSHELRLTIRRHNKVWEQVYHHGVPQFPLREVGETDGSGTEVHFKPSPETFSNIHFSWDILAKRIRELSFLNSGVGILLRDERTGKEELFKYEGGLKAFVEYLNTNKTAVNEVFHFNVQREEDGVGVEVALQWNDSFNENLLCFTNNIPQRDGGTHLAGFRSALTRNLNNYIEAEGLAKKFKIATTGDDAREGLTAIISVKVPDPKFSSQTKDKLVSSEVKTAVEQEMGKYFADFLLENPNEAKAVVGKMIDAARAREAARKAREMTRRKGALDIAGLPGKLADCQEKDPALSELYIVEGDSAGGSAKQGRNRRTQAILPLKGKILNVEKARFDKMLSSQEVGTLITALGCGIGREEYNIDKLRYHNIIIMTDADVDGSHIRTLLLTFFFRQMPELIERGYIYIAQPPLYKVKRGKQEQYIKDDQAMEEYMTQSALEDASLHVNEHAPGLSGAALEKLVNEYRGVIATLKRLSRLYPQELTEHFIYLPTVSVDDLANESAMQGWLEKFQARLTAAEKSGLTYKASLREDRERHLWLPEVELVAHGLSSYVTFNRDFFASNDYRSVSLLGDQLNSLLEDGAYVQKGERKRPISAFKDGLDWLMAEGTKRHSIQRYKGLGEMNPEQLWETTMDPNVRRMLKVTIEDAIAADQIFNTLMGDAVEPRRDFIESNALAVSNLDV
Complex: B48_A_3(3G75) / Model_109(3G75/A) = [4.1] Download920.4511.06MSENNTYDSSSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNSIDEALAGYCSEISITIHTDESITVRDNGRGIPVDIHKEEGVSAAEVIMTVLHAGGKFDDNTYKVSGGLHGVGVSVVNALSHELRLTIRRHNKVWEQVYHHGVPQFPLREVGETDGSGTEVHFKPSPETFSNIHFSWDILAKRIRELSFLNSGVGILLRDERTGKEELFKYEGGLKAFVEYLNTNKTAVNEVFHFNVQREEDGVGVEVALQWNDSFNENLLCFTNNIPQRDGGTHLAGFRSALTRNLNNYIEAEGLAKKFKIATTGDDAREGLTAIISVKVPDPKFSSQTKDKLVSSEVKTAVEQEMGKYFADFLLENPNEAKAVVGKMIDAARAREAARKAREMTRRKGALDIAGLPGKLADCQEKDPALSELYIVEGDSAGGSAKQGRNRRTQAILPLKGKILNVEKARFDKMLSSQEVGTLITALGCGIGREEYNIDKLRYHNIIIMTDADVDGSHIRTLLLTFFFRQMPELIERGYIYIAQPPLYKVKRGKQEQYIKDDQAMEEYMTQSALEDASLHVNEHAPGLSGAALEKLVNEYRGVIATLKRLSRLYPQELTEHFIYLPTVSVDDLANESAMQGWLEKFQARLTAAEKSGLTYKASLREDRERHLWLPEVELVAHGLSSYVTFNRDFFASNDYRSVSLLGDQLNSLLEDGAYVQKGERKRPISAFKDGLDWLMAEGTKRHSIQRYKGLGEMNPEQLWETTMDPNVRRMLKVTIEDAIAADQIFNTLMGDAVEPRRDFIESNALAVSNLDV
Complex: 28F_A_3(4MB9) / Model_71(4MB9/A) = [4.6] Download1033.9018.28MSENNTYDSSSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNSIDEALAGYCSEISITIHTDESITVRDNGRGIPVDIHKEEGVSAAEVIMTVLHAGGKFDDNTYKVSGGLHGVGVSVVNALSHELRLTIRRHNKVWEQVYHHGVPQFPLREVGETDGSGTEVHFKPSPETFSNIHFSWDILAKRIRELSFLNSGVGILLRDERTGKEELFKYEGGLKAFVEYLNTNKTAVNEVFHFNVQREEDGVGVEVALQWNDSFNENLLCFTNNIPQRDGGTHLAGFRSALTRNLNNYIEAEGLAKKFKIATTGDDAREGLTAIISVKVPDPKFSSQTKDKLVSSEVKTAVEQEMGKYFADFLLENPNEAKAVVGKMIDAARAREAARKAREMTRRKGALDIAGLPGKLADCQEKDPALSELYIVEGDSAGGSAKQGRNRRTQAILPLKGKILNVEKARFDKMLSSQEVGTLITALGCGIGREEYNIDKLRYHNIIIMTDADVDGSHIRTLLLTFFFRQMPELIERGYIYIAQPPLYKVKRGKQEQYIKDDQAMEEYMTQSALEDASLHVNEHAPGLSGAALEKLVNEYRGVIATLKRLSRLYPQELTEHFIYLPTVSVDDLANESAMQGWLEKFQARLTAAEKSGLTYKASLREDRERHLWLPEVELVAHGLSSYVTFNRDFFASNDYRSVSLLGDQLNSLLEDGAYVQKGERKRPISAFKDGLDWLMAEGTKRHSIQRYKGLGEMNPEQLWETTMDPNVRRMLKVTIEDAIAADQIFNTLMGDAVEPRRDFIESNALAVSNLDV
Complex: 0RA_A_2(4EM7) / Model_73(4EM7/A) = [5.0] Download861.0913.29MSENNTYDSSSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNSIDEALAGYCSEISITIHTDESITVRDNGRGIPVDIHKEEGVSAAEVIMTVLHAGGKFDDNTYKVSGGLHGVGVSVVNALSHELRLTIRRHNKVWEQVYHHGVPQFPLREVGETDGSGTEVHFKPSPETFSNIHFSWDILAKRIRELSFLNSGVGILLRDERTGKEELFKYEGGLKAFVEYLNTNKTAVNEVFHFNVQREEDGVGVEVALQWNDSFNENLLCFTNNIPQRDGGTHLAGFRSALTRNLNNYIEAEGLAKKFKIATTGDDAREGLTAIISVKVPDPKFSSQTKDKLVSSEVKTAVEQEMGKYFADFLLENPNEAKAVVGKMIDAARAREAARKAREMTRRKGALDIAGLPGKLADCQEKDPALSELYIVEGDSAGGSAKQGRNRRTQAILPLKGKILNVEKARFDKMLSSQEVGTLITALGCGIGREEYNIDKLRYHNIIIMTDADVDGSHIRTLLLTFFFRQMPELIERGYIYIAQPPLYKVKRGKQEQYIKDDQAMEEYMTQSALEDASLHVNEHAPGLSGAALEKLVNEYRGVIATLKRLSRLYPQELTEHFIYLPTVSVDDLANESAMQGWLEKFQARLTAAEKSGLTYKASLREDRERHLWLPEVELVAHGLSSYVTFNRDFFASNDYRSVSLLGDQLNSLLEDGAYVQKGERKRPISAFKDGLDWLMAEGTKRHSIQRYKGLGEMNPEQLWETTMDPNVRRMLKVTIEDAIAADQIFNTLMGDAVEPRRDFIESNALAVSNLDV
Complex: 19Y_A_3(4HXZ) / Model_19(4HXZ/A) = [5.1] Download850.7714.47MSENNTYDSSSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNSIDEALAGYCSEISITIHTDESITVRDNGRGIPVDIHKEEGVSAAEVIMTVLHAGGKFDDNTYKVSGGLHGVGVSVVNALSHELRLTIRRHNKVWEQVYHHGVPQFPLREVGETDGSGTEVHFKPSPETFSNIHFSWDILAKRIRELSFLNSGVGILLRDERTGKEELFKYEGGLKAFVEYLNTNKTAVNEVFHFNVQREEDGVGVEVALQWNDSFNENLLCFTNNIPQRDGGTHLAGFRSALTRNLNNYIEAEGLAKKFKIATTGDDAREGLTAIISVKVPDPKFSSQTKDKLVSSEVKTAVEQEMGKYFADFLLENPNEAKAVVGKMIDAARAREAARKAREMTRRKGALDIAGLPGKLADCQEKDPALSELYIVEGDSAGGSAKQGRNRRTQAILPLKGKILNVEKARFDKMLSSQEVGTLITALGCGIGREEYNIDKLRYHNIIIMTDADVDGSHIRTLLLTFFFRQMPELIERGYIYIAQPPLYKVKRGKQEQYIKDDQAMEEYMTQSALEDASLHVNEHAPGLSGAALEKLVNEYRGVIATLKRLSRLYPQELTEHFIYLPTVSVDDLANESAMQGWLEKFQARLTAAEKSGLTYKASLREDRERHLWLPEVELVAHGLSSYVTFNRDFFASNDYRSVSLLGDQLNSLLEDGAYVQKGERKRPISAFKDGLDWLMAEGTKRHSIQRYKGLGEMNPEQLWETTMDPNVRRMLKVTIEDAIAADQIFNTLMGDAVEPRRDFIESNALAVSNLDV
Consensus
[pKd Mean = 4.58]
-895
(s=77)
13
(s=3)
MSENNTYDSSSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNSIDEALAGYCSEISITIHTDESITVRDNGRGIPVDIHKEEGVSAAEVIMTVLHAGGKFDDNTYKVSGGLHGVGVSVVNALSHELRLTIRRHNKVWEQVYHHGVPQFPLREVGETDGSGTEVHFKPSPETFSNIHFSWDILAKRIRELSFLNSGVGILLRDERTGKEELFKYEGGLKAFVEYLNTNKTAVNEVFHFNVQREEDGVGVEVALQWNDSFNENLLCFTNNIPQRDGGTHLAGFRSALTRNLNNYIEAEGLAKKFKIATTGDDAREGLTAIISVKVPDPKFSSQTKDKLVSSEVKTAVEQEMGKYFADFLLENPNEAKAVVGKMIDAARAREAARKAREMTRRKGALDIAGLPGKLADCQEKDPALSELYIVEGDSAGGSAKQGRNRRTQAILPLKGKILNVEKARFDKMLSSQEVGTLITALGCGIGREEYNIDKLRYHNIIIMTDADVDGSHIRTLLLTFFFRQMPELIERGYIYIAQPPLYKVKRGKQEQYIKDDQAMEEYMTQSALEDASLHVNEHAPGLSGAALEKLVNEYRGVIATLKRLSRLYPQELTEHFIYLPTVSVDDLANESAMQGWLEKFQARLTAAEKSGLTYKASLREDRERHLWLPEVELVAHGLSSYVTFNRDFFASNDYRSVSLLGDQLNSLLEDGAYVQKGERKRPISAFKDGLDWLMAEGTKRHSIQRYKGLGEMNPEQLWETTMDPNVRRMLKVTIEDAIAADQIFNTLMGDAVEPRRDFIESNALAVSNLDV