Study : Wbm0764 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C2_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 C2_S1
Complex: 28F_A_3(4MB9) / Model_53(4MB9/A) = [4.0] Download1204.3416.24MESNYNADAIKILRGLDAVRKRPGMYIGDTDDGSGLHHMVYEVVDNAIDESLAGYCDKIEVSINEDGSVSVTDNGRGIPTDIHKEEGISAAEVIMTQLHAGGKFDSNTYKVSGGLHGVGISVVNALSSWLELTIWRNKKEHFMRFEDGESIEPLKIVNKNTNKRGTRVTFMPSTETFSSIDFSYSTLENRIRELAFLNSSINITLRDLRNKPYIESHFNDSKQSKDNFGTANFVRYLDKNKTHVTKITSMKGDAKDLGISIEISMEWNDSYYEHMLCFTNNIRQRDGGTHLAGFRSALTRCINNYATDEGFLKKAKVSLTGEDVREGLTCVLSLKMPDPKFSSQTKDKLVSSEARTVVESIVFDKLSTILETDPKLAASIVERVIRSAKGREAARKARELVKNKNSIDISTLPGKLADCQEKVPELSELFIVEGNSAGGTAKQGRNRKTQAVLALRGKILNVERVSLDRIFSSAEIGSLITAIGAGIGSEHFDIEKTRYHKIIIMTDADVDGSHIRTLILTFFFRYMREVIERGYLYIAQPPLYKVTKNAEDTYIKDDETFEKYIVNLAVKKLTLNSTGRGLRFILSKCLSISNISKNYSRGIPQNLLESLLILSKKNALSSANEILKYLKLMYSEYNWEVEIKDEEREVHISKLFQGLADKYVFPLSMLDSKEIRNILSSLDDVIDLFNGDSFLKSQETEIKIRSPSALAKIVMDYGKKGLTLQRFKGLGEMNADQLWDTTLNPETRTLLKVEIKDCEEADSIFSVLMGDIVEPRRNFINNNALNVYDVDI
Complex: TTJ_A_2(5BOD) / Model_50(5BOD/A) = [4.9] Download869.4822.06MESNYNADAIKILRGLDAVRKRPGMYIGDTDDGSGLHHMVYEVVDNAIDESLAGYCDKIEVSINEDGSVSVTDNGRGIPTDIHKEEGISAAEVIMTQLHAGGKFDSNTYKVSGGLHGVGISVVNALSSWLELTIWRNKKEHFMRFEDGESIEPLKIVNKNTNKRGTRVTFMPSTETFSSIDFSYSTLENRIRELAFLNSSINITLRDLRNKPYIESHFNDSKQSKDNFGTANFVRYLDKNKTHVTKITSMKGDAKDLGISIEISMEWNDSYYEHMLCFTNNIRQRDGGTHLAGFRSALTRCINNYATDEGFLKKAKVSLTGEDVREGLTCVLSLKMPDPKFSSQTKDKLVSSEARTVVESIVFDKLSTILETDPKLAASIVERVIRSAKGREAARKARELVKNKNSIDISTLPGKLADCQEKVPELSELFIVEGNSAGGTAKQGRNRKTQAVLALRGKILNVERVSLDRIFSSAEIGSLITAIGAGIGSEHFDIEKTRYHKIIIMTDADVDGSHIRTLILTFFFRYMREVIERGYLYIAQPPLYKVTKNAEDTYIKDDETFEKYIVNLAVKKLTLNSTGRGLRFILSKCLSISNISKNYSRGIPQNLLESLLILSKKNALSSANEILKYLKLMYSEYNWEVEIKDEEREVHISKLFQGLADKYVFPLSMLDSKEIRNILSSLDDVIDLFNGDSFLKSQETEIKIRSPSALAKIVMDYGKKGLTLQRFKGLGEMNADQLWDTTLNPETRTLLKVEIKDCEEADSIFSVLMGDIVEPRRNFINNNALNVYDVDI
Complex: NOV_C_6(4URN) / Model_73(4URN/C) = [5.0] Download896.5415.67MESNYNADAIKILRGLDAVRKRPGMYIGDTDDGSGLHHMVYEVVDNAIDESLAGYCDKIEVSINEDGSVSVTDNGRGIPTDIHKEEGISAAEVIMTQLHAGGKFDSNTYKVSGGLHGVGISVVNALSSWLELTIWRNKKEHFMRFEDGESIEPLKIVNKNTNKRGTRVTFMPSTETFSSIDFSYSTLENRIRELAFLNSSINITLRDLRNKPYIESHFNDSKQSKDNFGTANFVRYLDKNKTHVTKITSMKGDAKDLGISIEISMEWNDSYYEHMLCFTNNIRQRDGGTHLAGFRSALTRCINNYATDEGFLKKAKVSLTGEDVREGLTCVLSLKMPDPKFSSQTKDKLVSSEARTVVESIVFDKLSTILETDPKLAASIVERVIRSAKGREAARKARELVKNKNSIDISTLPGKLADCQEKVPELSELFIVEGNSAGGTAKQGRNRKTQAVLALRGKILNVERVSLDRIFSSAEIGSLITAIGAGIGSEHFDIEKTRYHKIIIMTDADVDGSHIRTLILTFFFRYMREVIERGYLYIAQPPLYKVTKNAEDTYIKDDETFEKYIVNLAVKKLTLNSTGRGLRFILSKCLSISNISKNYSRGIPQNLLESLLILSKKNALSSANEILKYLKLMYSEYNWEVEIKDEEREVHISKLFQGLADKYVFPLSMLDSKEIRNILSSLDDVIDLFNGDSFLKSQETEIKIRSPSALAKIVMDYGKKGLTLQRFKGLGEMNADQLWDTTLNPETRTLLKVEIKDCEEADSIFSVLMGDIVEPRRNFINNNALNVYDVDI
Complex: NOV_A_4(4URN) / Model_75(4URN/A) = [5.1] Download976.4015.43MESNYNADAIKILRGLDAVRKRPGMYIGDTDDGSGLHHMVYEVVDNAIDESLAGYCDKIEVSINEDGSVSVTDNGRGIPTDIHKEEGISAAEVIMTQLHAGGKFDSNTYKVSGGLHGVGISVVNALSSWLELTIWRNKKEHFMRFEDGESIEPLKIVNKNTNKRGTRVTFMPSTETFSSIDFSYSTLENRIRELAFLNSSINITLRDLRNKPYIESHFNDSKQSKDNFGTANFVRYLDKNKTHVTKITSMKGDAKDLGISIEISMEWNDSYYEHMLCFTNNIRQRDGGTHLAGFRSALTRCINNYATDEGFLKKAKVSLTGEDVREGLTCVLSLKMPDPKFSSQTKDKLVSSEARTVVESIVFDKLSTILETDPKLAASIVERVIRSAKGREAARKARELVKNKNSIDISTLPGKLADCQEKVPELSELFIVEGNSAGGTAKQGRNRKTQAVLALRGKILNVERVSLDRIFSSAEIGSLITAIGAGIGSEHFDIEKTRYHKIIIMTDADVDGSHIRTLILTFFFRYMREVIERGYLYIAQPPLYKVTKNAEDTYIKDDETFEKYIVNLAVKKLTLNSTGRGLRFILSKCLSISNISKNYSRGIPQNLLESLLILSKKNALSSANEILKYLKLMYSEYNWEVEIKDEEREVHISKLFQGLADKYVFPLSMLDSKEIRNILSSLDDVIDLFNGDSFLKSQETEIKIRSPSALAKIVMDYGKKGLTLQRFKGLGEMNADQLWDTTLNPETRTLLKVEIKDCEEADSIFSVLMGDIVEPRRNFINNNALNVYDVDI
Complex: NOV_A_5(4URO) / Model_92(4URO/A) = [5.1] Download1630.2612.33MESNYNADAIKILRGLDAVRKRPGMYIGDTDDGSGLHHMVYEVVDNAIDESLAGYCDKIEVSINEDGSVSVTDNGRGIPTDIHKEEGISAAEVIMTQLHAGGKFDSNTYKVSGGLHGVGISVVNALSSWLELTIWRNKKEHFMRFEDGESIEPLKIVNKNTNKRGTRVTFMPSTETFSSIDFSYSTLENRIRELAFLNSSINITLRDLRNKPYIESHFNDSKQSKDNFGTANFVRYLDKNKTHVTKITSMKGDAKDLGISIEISMEWNDSYYEHMLCFTNNIRQRDGGTHLAGFRSALTRCINNYATDEGFLKKAKVSLTGEDVREGLTCVLSLKMPDPKFSSQTKDKLVSSEARTVVESIVFDKLSTILETDPKLAASIVERVIRSAKGREAARKARELVKNKNSIDISTLPGKLADCQEKVPELSELFIVEGNSAGGTAKQGRNRKTQAVLALRGKILNVERVSLDRIFSSAEIGSLITAIGAGIGSEHFDIEKTRYHKIIIMTDADVDGSHIRTLILTFFFRYMREVIERGYLYIAQPPLYKVTKNAEDTYIKDDETFEKYIVNLAVKKLTLNSTGRGLRFILSKCLSISNISKNYSRGIPQNLLESLLILSKKNALSSANEILKYLKLMYSEYNWEVEIKDEEREVHISKLFQGLADKYVFPLSMLDSKEIRNILSSLDDVIDLFNGDSFLKSQETEIKIRSPSALAKIVMDYGKKGLTLQRFKGLGEMNADQLWDTTLNPETRTLLKVEIKDCEEADSIFSVLMGDIVEPRRNFINNNALNVYDVDI
Consensus
[pKd Mean = 4.82]
-1115
(s=283)
16
(s=3)
MESNYNADAIKILRGLDAVRKRPGMYIGDTDDGSGLHHMVYEVVDNAIDESLAGYCDKIEVSINEDGSVSVTDNGRGIPTDIHKEEGISAAEVIMTQLHAGGKFDSNTYKVSGGLHGVGISVVNALSSWLELTIWRNKKEHFMRFEDGESIEPLKIVNKNTNKRGTRVTFMPSTETFSSIDFSYSTLENRIRELAFLNSSINITLRDLRNKPYIESHFNDSKQSKDNFGTANFVRYLDKNKTHVTKITSMKGDAKDLGISIEISMEWNDSYYEHMLCFTNNIRQRDGGTHLAGFRSALTRCINNYATDEGFLKKAKVSLTGEDVREGLTCVLSLKMPDPKFSSQTKDKLVSSEARTVVESIVFDKLSTILETDPKLAASIVERVIRSAKGREAARKARELVKNKNSIDISTLPGKLADCQEKVPELSELFIVEGNSAGGTAKQGRNRKTQAVLALRGKILNVERVSLDRIFSSAEIGSLITAIGAGIGSEHFDIEKTRYHKIIIMTDADVDGSHIRTLILTFFFRYMREVIERGYLYIAQPPLYKVTKNAEDTYIKDDETFEKYIVNLAVKKLTLNSTGRGLRFILSKCLSISNISKNYSRGIPQNLLESLLILSKKNALSSANEILKYLKLMYSEYNWEVEIKDEEREVHISKLFQGLADKYVFPLSMLDSKEIRNILSSLDDVIDLFNGDSFLKSQETEIKIRSPSALAKIVMDYGKKGLTLQRFKGLGEMNADQLWDTTLNPETRTLLKVEIKDCEEADSIFSVLMGDIVEPRRNFINNNALNVYDVDI