Study : PA4089 (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] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: EDO_B_18(3RIH) / Model_23(3RIH/B) = [3.2] Download285.3325.83MRRLENRVALVTGAGQGIGRAIAECFAAEGARVLLATRTASRGQAVLEAIRLGGGTAELLAVDLSEYDAARRAVSATLERFGQLDILLHNAAAFPQCALAELDEGTLERTLAVNLKSCFRLTQAALPALRRSVAGRVLVTSSVTGPRTAIPGLSHYAASKAGVNGFIRAAALELAGDGITVNGVEPGLVATPALGSLGDAAALAAHIPLGRVGQPLDIAHAMLFLASDEASYITGQTLVVDGGALLPENGGLA
Complex: GOL_D_22(3PK0) / Model_24(3PK0/D) = [3.4] Download270.0324.88MRRLENRVALVTGAGQGIGRAIAECFAAEGARVLLATRTASRGQAVLEAIRLGGGTAELLAVDLSEYDAARRAVSATLERFGQLDILLHNAAAFPQCALAELDEGTLERTLAVNLKSCFRLTQAALPALRRSVAGRVLVTSSVTGPRTAIPGLSHYAASKAGVNGFIRAAALELAGDGITVNGVEPGLVATPALGSLGDAAALAAHIPLGRVGQPLDIAHAMLFLASDEASYITGQTLVVDGGALLPENGGLA
Complex: GOL_C_18(3PK0) / Model_25(3PK0/C) = [3.4] Download320.1124.88MRRLENRVALVTGAGQGIGRAIAECFAAEGARVLLATRTASRGQAVLEAIRLGGGTAELLAVDLSEYDAARRAVSATLERFGQLDILLHNAAAFPQCALAELDEGTLERTLAVNLKSCFRLTQAALPALRRSVAGRVLVTSSVTGPRTAIPGLSHYAASKAGVNGFIRAAALELAGDGITVNGVEPGLVATPALGSLGDAAALAAHIPLGRVGQPLDIAHAMLFLASDEASYITGQTLVVDGGALLPENGGLA
Complex: GOL_B_14(3PK0) / Model_26(3PK0/B) = [3.5] Download320.0626.00MRRLENRVALVTGAGQGIGRAIAECFAAEGARVLLATRTASRGQAVLEAIRLGGGTAELLAVDLSEYDAARRAVSATLERFGQLDILLHNAAAFPQCALAELDEGTLERTLAVNLKSCFRLTQAALPALRRSVAGRVLVTSSVTGPRTAIPGLSHYAASKAGVNGFIRAAALELAGDGITVNGVEPGLVATPALGSLGDAAALAAHIPLGRVGQPLDIAHAMLFLASDEASYITGQTLVVDGGALLPENGGLA
Consensus
[pKd Mean = 3.38]
-298
(s=21)
25
(s=0)
MRRLENRVALVTGAGQGIGRAIAECFAAEGARVLLATRTASRGQAVLEAIRLGGGTAELLAVDLSEYDAARRAVSATLERFGQLDILLHNAAAFPQCALAELDEGTLERTLAVNLKSCFRLTQAALPALRRSVAGRVLVTSSVTGPRTAIPGLSHYAASKAGVNGFIRAAALELAGDGITVNGVEPGLVATPALGSLGDAAALAAHIPLGRVGQPLDIAHAMLFLASDEASYITGQTLVVDGGALLPENGGLA