Study : PA0036 (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: EDO_B_13(4HT3) / Model_35(4HT3/B) = [3.5] Download199.379.36MTSYRNGPDAKGLFGRFGGQYVAETLMPLILDLAREYEKAKDDPAFQEELAYFQRDYVGRPSPLYFAERLTEHCGGAKIYLKREELNHTGAHKINNCIGQILLARRMGKKRIIAETGAGMHGVATATVAARFGLQCVIYMGTTDIDRQQANVFRMKLLGAEVIPVTAGTGTLKDAMNEALRDWVTNVDSTFYLIGTVAGPHPYPAMVRDFQAVIGKETREQLAEKEGRLPDSLVACIGGGSNAMGLFHPFLDDAGVQIVGVEAAGHGIDTGKHAASLNGGVPGVLHGNRTFLLQDADGQIIDAHSISAGLDYPGIGPEHAWLHDTGRVEYTSITDDEALEAFHTCCRLEGIIPALESSHALAEVFKRAPSLPKEHIMVVNLSGRGDKDMQTVMHHMQQESKA
Complex: PLP_B_6(1TTQ) / Model_15(1TTQ/B) = [3.8] Download350.209.39MTSYRNGPDAKGLFGRFGGQYVAETLMPLILDLAREYEKAKDDPAFQEELAYFQRDYVGRPSPLYFAERLTEHCGGAKIYLKREELNHTGAHKINNCIGQILLARRMGKKRIIAETGAGMHGVATATVAARFGLQCVIYMGTTDIDRQQANVFRMKLLGAEVIPVTAGTGTLKDAMNEALRDWVTNVDSTFYLIGTVAGPHPYPAMVRDFQAVIGKETREQLAEKEGRLPDSLVACIGGGSNAMGLFHPFLDDAGVQIVGVEAAGHGIDTGKHAASLNGGVPGVLHGNRTFLLQDADGQIIDAHSISAGLDYPGIGPEHAWLHDTGRVEYTSITDDEALEAFHTCCRLEGIIPALESSHALAEVFKRAPSLPKEHIMVVNLSGRGDKDMQTVMHHMQQESKA
Complex: PLP_B_5(1TTP) / Model_14(1TTP/B) = [3.8] Download454.358.68MTSYRNGPDAKGLFGRFGGQYVAETLMPLILDLAREYEKAKDDPAFQEELAYFQRDYVGRPSPLYFAERLTEHCGGAKIYLKREELNHTGAHKINNCIGQILLARRMGKKRIIAETGAGMHGVATATVAARFGLQCVIYMGTTDIDRQQANVFRMKLLGAEVIPVTAGTGTLKDAMNEALRDWVTNVDSTFYLIGTVAGPHPYPAMVRDFQAVIGKETREQLAEKEGRLPDSLVACIGGGSNAMGLFHPFLDDAGVQIVGVEAAGHGIDTGKHAASLNGGVPGVLHGNRTFLLQDADGQIIDAHSISAGLDYPGIGPEHAWLHDTGRVEYTSITDDEALEAFHTCCRLEGIIPALESSHALAEVFKRAPSLPKEHIMVVNLSGRGDKDMQTVMHHMQQESKA
Complex: PLP_B_7(1K7F) / Model_53(1K7F/B) = [4.0] Download452.622.76MTSYRNGPDAKGLFGRFGGQYVAETLMPLILDLAREYEKAKDDPAFQEELAYFQRDYVGRPSPLYFAERLTEHCGGAKIYLKREELNHTGAHKINNCIGQILLARRMGKKRIIAETGAGMHGVATATVAARFGLQCVIYMGTTDIDRQQANVFRMKLLGAEVIPVTAGTGTLKDAMNEALRDWVTNVDSTFYLIGTVAGPHPYPAMVRDFQAVIGKETREQLAEKEGRLPDSLVACIGGGSNAMGLFHPFLDDAGVQIVGVEAAGHGIDTGKHAASLNGGVPGVLHGNRTFLLQDADGQIIDAHSISAGLDYPGIGPEHAWLHDTGRVEYTSITDDEALEAFHTCCRLEGIIPALESSHALAEVFKRAPSLPKEHIMVVNLSGRGDKDMQTVMHHMQQESKA
Complex: PLP_B_5(2CLH) / Model_10(2CLH/B) = [4.1] Download426.567.61MTSYRNGPDAKGLFGRFGGQYVAETLMPLILDLAREYEKAKDDPAFQEELAYFQRDYVGRPSPLYFAERLTEHCGGAKIYLKREELNHTGAHKINNCIGQILLARRMGKKRIIAETGAGMHGVATATVAARFGLQCVIYMGTTDIDRQQANVFRMKLLGAEVIPVTAGTGTLKDAMNEALRDWVTNVDSTFYLIGTVAGPHPYPAMVRDFQAVIGKETREQLAEKEGRLPDSLVACIGGGSNAMGLFHPFLDDAGVQIVGVEAAGHGIDTGKHAASLNGGVPGVLHGNRTFLLQDADGQIIDAHSISAGLDYPGIGPEHAWLHDTGRVEYTSITDDEALEAFHTCCRLEGIIPALESSHALAEVFKRAPSLPKEHIMVVNLSGRGDKDMQTVMHHMQQESKA
Consensus
[pKd Mean = 3.84]
-376
(s=96)
7
(s=2)
MTSYRNGPDAKGLFGRFGGQYVAETLMPLILDLAREYEKAKDDPAFQEELAYFQRDYVGRPSPLYFAERLTEHCGGAKIYLKREELNHTGAHKINNCIGQILLARRMGKKRIIAETGAGMHGVATATVAARFGLQCVIYMGTTDIDRQQANVFRMKLLGAEVIPVTAGTGTLKDAMNEALRDWVTNVDSTFYLIGTVAGPHPYPAMVRDFQAVIGKETREQLAEKEGRLPDSLVACIGGGSNAMGLFHPFLDDAGVQIVGVEAAGHGIDTGKHAASLNGGVPGVLHGNRTFLLQDADGQIIDAHSISAGLDYPGIGPEHAWLHDTGRVEYTSITDDEALEAFHTCCRLEGIIPALESSHALAEVFKRAPSLPKEHIMVVNLSGRGDKDMQTVMHHMQQESKA