Study : Rv0032 (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: LLF_A_3(2G6W) / Model_18(2G6W/A) = [3.3] Download943.822.84MPTGLGYDFLRPVEDSGINDLKHYYFMADLADGQPLGRANLYSVCFDLATTDRKLTPAWRTTIKRWFPGFMTFRFLECGLLTMVSNPLALRSDTDLERVLPVLAGQMDQLAHDDGSDFLMIRDVDPEHYQRYLDILRPLGFRPALGFSRVDTTISWSSVEEALGCLSHKRRLPLKTSLEFRERFGIEVEELDEYAEHAPVLARLWRNVKTEAKDYQREDLNPEFFAACSRHLHGRSRLWLFRYQGTPIAFFLNVWGADENYILLEWGIDRDFEHYRKANLYRAALMLSLKDAISRDKRRMEMGITNYFTKLRIPGARVIPTIYFLRHSTDPVHTATLARMMMHNIQRPTLPDDMSEEFCRWEERIRLDQDGLPEHDIFRKIDRQHKYTGLKLGGVYGFYPRFTGPQRSTVKAAELGEIVLLGTNSYLGLATHPEVVEASAEATRRYGTGCSGSPLLNGTLDLHVSLEQELACFLGKPAAVLCSTGYQSNLAAISALCESGDMIIQDALNHRSLFDAARLSGADFTLYRHNDMDHLARVLRRTEGRRRIIVVDAVFSMEGTVADLATIAELADRHGCRVYVDESHALGVLGPDGRGASAALGVLARMDVVMGTFSKSFASVGGFIAGDRPVVDYIRHNGSGHVFSASLPPAAAAATHAALRVSRREPDRRARVLAAAEYMATGLARQGYQAEYHGTAIVPVILGNPTVAHAGYLRLMRSGVYVNPVAPPAVPEERSGFRTSYLADHRQSDLDRALHVFAGLAEDLTPQGAAL
Complex: PLP_A_3(3TQX) / Model_49(3TQX/A) = [3.8] Download794.872.20MPTGLGYDFLRPVEDSGINDLKHYYFMADLADGQPLGRANLYSVCFDLATTDRKLTPAWRTTIKRWFPGFMTFRFLECGLLTMVSNPLALRSDTDLERVLPVLAGQMDQLAHDDGSDFLMIRDVDPEHYQRYLDILRPLGFRPALGFSRVDTTISWSSVEEALGCLSHKRRLPLKTSLEFRERFGIEVEELDEYAEHAPVLARLWRNVKTEAKDYQREDLNPEFFAACSRHLHGRSRLWLFRYQGTPIAFFLNVWGADENYILLEWGIDRDFEHYRKANLYRAALMLSLKDAISRDKRRMEMGITNYFTKLRIPGARVIPTIYFLRHSTDPVHTATLARMMMHNIQRPTLPDDMSEEFCRWEERIRLDQDGLPEHDIFRKIDRQHKYTGLKLGGVYGFYPRFTGPQRSTVKAAELGEIVLLGTNSYLGLATHPEVVEASAEATRRYGTGCSGSPLLNGTLDLHVSLEQELACFLGKPAAVLCSTGYQSNLAAISALCESGDMIIQDALNHRSLFDAARLSGADFTLYRHNDMDHLARVLRRTEGRRRIIVVDAVFSMEGTVADLATIAELADRHGCRVYVDESHALGVLGPDGRGASAALGVLARMDVVMGTFSKSFASVGGFIAGDRPVVDYIRHNGSGHVFSASLPPAAAAATHAALRVSRREPDRRARVLAAAEYMATGLARQGYQAEYHGTAIVPVILGNPTVAHAGYLRLMRSGVYVNPVAPPAVPEERSGFRTSYLADHRQSDLDRALHVFAGLAEDLTPQGAAL
Complex: PLP_A_3(3TQX) / Model_12(3TQX/A) = [3.8] Download760.46-2.79MPTGLGYDFLRPVEDSGINDLKHYYFMADLADGQPLGRANLYSVCFDLATTDRKLTPAWRTTIKRWFPGFMTFRFLECGLLTMVSNPLALRSDTDLERVLPVLAGQMDQLAHDDGSDFLMIRDVDPEHYQRYLDILRPLGFRPALGFSRVDTTISWSSVEEALGCLSHKRRLPLKTSLEFRERFGIEVEELDEYAEHAPVLARLWRNVKTEAKDYQREDLNPEFFAACSRHLHGRSRLWLFRYQGTPIAFFLNVWGADENYILLEWGIDRDFEHYRKANLYRAALMLSLKDAISRDKRRMEMGITNYFTKLRIPGARVIPTIYFLRHSTDPVHTATLARMMMHNIQRPTLPDDMSEEFCRWEERIRLDQDGLPEHDIFRKIDRQHKYTGLKLGGVYGFYPRFTGPQRSTVKAAELGEIVLLGTNSYLGLATHPEVVEASAEATRRYGTGCSGSPLLNGTLDLHVSLEQELACFLGKPAAVLCSTGYQSNLAAISALCESGDMIIQDALNHRSLFDAARLSGADFTLYRHNDMDHLARVLRRTEGRRRIIVVDAVFSMEGTVADLATIAELADRHGCRVYVDESHALGVLGPDGRGASAALGVLARMDVVMGTFSKSFASVGGFIAGDRPVVDYIRHNGSGHVFSASLPPAAAAATHAALRVSRREPDRRARVLAAAEYMATGLARQGYQAEYHGTAIVPVILGNPTVAHAGYLRLMRSGVYVNPVAPPAVPEERSGFRTSYLADHRQSDLDRALHVFAGLAEDLTPQGAAL
Complex: PLS_A_2(2W8W) / Model_8(2W8W/A) = [3.9] Download1215.772.58MPTGLGYDFLRPVEDSGINDLKHYYFMADLADGQPLGRANLYSVCFDLATTDRKLTPAWRTTIKRWFPGFMTFRFLECGLLTMVSNPLALRSDTDLERVLPVLAGQMDQLAHDDGSDFLMIRDVDPEHYQRYLDILRPLGFRPALGFSRVDTTISWSSVEEALGCLSHKRRLPLKTSLEFRERFGIEVEELDEYAEHAPVLARLWRNVKTEAKDYQREDLNPEFFAACSRHLHGRSRLWLFRYQGTPIAFFLNVWGADENYILLEWGIDRDFEHYRKANLYRAALMLSLKDAISRDKRRMEMGITNYFTKLRIPGARVIPTIYFLRHSTDPVHTATLARMMMHNIQRPTLPDDMSEEFCRWEERIRLDQDGLPEHDIFRKIDRQHKYTGLKLGGVYGFYPRFTGPQRSTVKAAELGEIVLLGTNSYLGLATHPEVVEASAEATRRYGTGCSGSPLLNGTLDLHVSLEQELACFLGKPAAVLCSTGYQSNLAAISALCESGDMIIQDALNHRSLFDAARLSGADFTLYRHNDMDHLARVLRRTEGRRRIIVVDAVFSMEGTVADLATIAELADRHGCRVYVDESHALGVLGPDGRGASAALGVLARMDVVMGTFSKSFASVGGFIAGDRPVVDYIRHNGSGHVFSASLPPAAAAATHAALRVSRREPDRRARVLAAAEYMATGLARQGYQAEYHGTAIVPVILGNPTVAHAGYLRLMRSGVYVNPVAPPAVPEERSGFRTSYLADHRQSDLDRALHVFAGLAEDLTPQGAAL
Complex: PMP_A_2(2XBN) / Model_5(2XBN/A) = [4.1] Download734.816.71MPTGLGYDFLRPVEDSGINDLKHYYFMADLADGQPLGRANLYSVCFDLATTDRKLTPAWRTTIKRWFPGFMTFRFLECGLLTMVSNPLALRSDTDLERVLPVLAGQMDQLAHDDGSDFLMIRDVDPEHYQRYLDILRPLGFRPALGFSRVDTTISWSSVEEALGCLSHKRRLPLKTSLEFRERFGIEVEELDEYAEHAPVLARLWRNVKTEAKDYQREDLNPEFFAACSRHLHGRSRLWLFRYQGTPIAFFLNVWGADENYILLEWGIDRDFEHYRKANLYRAALMLSLKDAISRDKRRMEMGITNYFTKLRIPGARVIPTIYFLRHSTDPVHTATLARMMMHNIQRPTLPDDMSEEFCRWEERIRLDQDGLPEHDIFRKIDRQHKYTGLKLGGVYGFYPRFTGPQRSTVKAAELGEIVLLGTNSYLGLATHPEVVEASAEATRRYGTGCSGSPLLNGTLDLHVSLEQELACFLGKPAAVLCSTGYQSNLAAISALCESGDMIIQDALNHRSLFDAARLSGADFTLYRHNDMDHLARVLRRTEGRRRIIVVDAVFSMEGTVADLATIAELADRHGCRVYVDESHALGVLGPDGRGASAALGVLARMDVVMGTFSKSFASVGGFIAGDRPVVDYIRHNGSGHVFSASLPPAAAAATHAALRVSRREPDRRARVLAAAEYMATGLARQGYQAEYHGTAIVPVILGNPTVAHAGYLRLMRSGVYVNPVAPPAVPEERSGFRTSYLADHRQSDLDRALHVFAGLAEDLTPQGAAL
Consensus
[pKd Mean = 3.78]		-889
(s=178)		2
(s=3)		MPTGLGYDFLRPVEDSGINDLKHYYFMADLADGQPLGRANLYSVCFDLATTDRKLTPAWRTTIKRWFPGFMTFRFLECGLLTMVSNPLALRSDTDLERVLPVLAGQMDQLAHDDGSDFLMIRDVDPEHYQRYLDILRPLGFRPALGFSRVDTTISWSSVEEALGCLSHKRRLPLKTSLEFRERFGIEVEELDEYAEHAPVLARLWRNVKTEAKDYQREDLNPEFFAACSRHLHGRSRLWLFRYQGTPIAFFLNVWGADENYILLEWGIDRDFEHYRKANLYRAALMLSLKDAISRDKRRMEMGITNYFTKLRIPGARVIPTIYFLRHSTDPVHTATLARMMMHNIQRPTLPDDMSEEFCRWEERIRLDQDGLPEHDIFRKIDRQHKYTGLKLGGVYGFYPRFTGPQRSTVKAAELGEIVLLGTNSYLGLATHPEVVEASAEATRRYGTGCSGSPLLNGTLDLHVSLEQELACFLGKPAAVLCSTGYQSNLAAISALCESGDMIIQDALNHRSLFDAARLSGADFTLYRHNDMDHLARVLRRTEGRRRIIVVDAVFSMEGTVADLATIAELADRHGCRVYVDESHALGVLGPDGRGASAALGVLARMDVVMGTFSKSFASVGGFIAGDRPVVDYIRHNGSGHVFSASLPPAAAAATHAALRVSRREPDRRARVLAAAEYMATGLARQGYQAEYHGTAIVPVILGNPTVAHAGYLRLMRSGVYVNPVAPPAVPEERSGFRTSYLADHRQSDLDRALHVFAGLAEDLTPQGAAL