Study : PF02897_PPCE_BOVIN (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: GOL_A_6(2XDW) / Model_31(2XDW/A) = [3.1] Download610.1417.92MLSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCNFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVCLDPNTLSDDGTVALRGYAFSEDGEYVAYGLSASGSDWVTIKFMKVDGAKELADVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLCYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLHQEPNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTDPEESRWKVLVPEHEKDVLEWVACVRSNFLVLCYLHDVKNTLQLHDMATGALLKTFPLEVGSVVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVCRLIFVRHMGGVLAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVATCANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDNKQHFEWLIKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSPKFIATLQHLVGRSRKQNNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNIDWIQ
Complex: BE2_I_3(1E8N) / Model_2(1E8N/A) = [3.2] Download961.1014.93MLSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCNFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVCLDPNTLSDDGTVALRGYAFSEDGEYVAYGLSASGSDWVTIKFMKVDGAKELADVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLCYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLHQEPNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTDPEESRWKVLVPEHEKDVLEWVACVRSNFLVLCYLHDVKNTLQLHDMATGALLKTFPLEVGSVVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVCRLIFVRHMGGVLAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVATCANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDNKQHFEWLIKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSPKFIATLQHLVGRSRKQNNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNIDWIQ
Complex: SIN_A_2(1O6F) / Model_9(1O6F/A) = [4.1] Download710.1017.15MLSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCNFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVCLDPNTLSDDGTVALRGYAFSEDGEYVAYGLSASGSDWVTIKFMKVDGAKELADVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLCYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLHQEPNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTDPEESRWKVLVPEHEKDVLEWVACVRSNFLVLCYLHDVKNTLQLHDMATGALLKTFPLEVGSVVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVCRLIFVRHMGGVLAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVATCANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDNKQHFEWLIKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSPKFIATLQHLVGRSRKQNNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNIDWIQ
Complex: SIN_A_2(1O6G) / Model_10(1O6G/A) = [4.5] Download710.1019.00MLSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCNFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVCLDPNTLSDDGTVALRGYAFSEDGEYVAYGLSASGSDWVTIKFMKVDGAKELADVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLCYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLHQEPNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTDPEESRWKVLVPEHEKDVLEWVACVRSNFLVLCYLHDVKNTLQLHDMATGALLKTFPLEVGSVVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVCRLIFVRHMGGVLAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVATCANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDNKQHFEWLIKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSPKFIATLQHLVGRSRKQNNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNIDWIQ
Complex: 2P4_A_2(4AMZ) / Model_26(4AMZ/A) = [4.7] Download1084.1523.11MLSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCNFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVCLDPNTLSDDGTVALRGYAFSEDGEYVAYGLSASGSDWVTIKFMKVDGAKELADVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLCYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLHQEPNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTDPEESRWKVLVPEHEKDVLEWVACVRSNFLVLCYLHDVKNTLQLHDMATGALLKTFPLEVGSVVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVCRLIFVRHMGGVLAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVATCANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDNKQHFEWLIKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSPKFIATLQHLVGRSRKQNNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNIDWIQ
Consensus
[pKd Mean = 3.92]		-815
(s=177)		18
(s=2)		MLSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCNFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVCLDPNTLSDDGTVALRGYAFSEDGEYVAYGLSASGSDWVTIKFMKVDGAKELADVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETSTNLHQKLCYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLHQEPNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRHSPNYRLINIDFTDPEESRWKVLVPEHEKDVLEWVACVRSNFLVLCYLHDVKNTLQLHDMATGALLKTFPLEVGSVVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVCRLIFVRHMGGVLAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVATCANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDNKQHFEWLIKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSPKFIATLQHLVGRSRKQNNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNIDWIQ