Study : PA5490 (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: HEM_E_13(4O1W) / Model_28(4O1W/F) = [3.5] Download449.6645.10MNKLLVSLLLTLGLTGLAHAAGDAAAGQAKAAVCGACHGADGNSPAPNFPKLAGQGERYLLKQMHDIKDGKRTVLEMTGLLTNLSDQDLADIAAYFASQKMSVGMADPNLVAQGEALFRGGKIAEGMPACTGCHSPSGVGIATAGFPHLGGQHATYVAKQLTDFREGTRTNDGDTKIMQSIAAKLSNKDIAAISSYIQGLH
Complex: HEM_F_15(4O1W) / Model_29(4O1W/E) = [3.6] Download374.7841.73MNKLLVSLLLTLGLTGLAHAAGDAAAGQAKAAVCGACHGADGNSPAPNFPKLAGQGERYLLKQMHDIKDGKRTVLEMTGLLTNLSDQDLADIAAYFASQKMSVGMADPNLVAQGEALFRGGKIAEGMPACTGCHSPSGVGIATAGFPHLGGQHATYVAKQLTDFREGTRTNDGDTKIMQSIAAKLSNKDIAAISSYIQGLH
Complex: HEM_B_8(4O1W) / Model_31(4O1W/C) = [3.7] Download530.2741.73MNKLLVSLLLTLGLTGLAHAAGDAAAGQAKAAVCGACHGADGNSPAPNFPKLAGQGERYLLKQMHDIKDGKRTVLEMTGLLTNLSDQDLADIAAYFASQKMSVGMADPNLVAQGEALFRGGKIAEGMPACTGCHSPSGVGIATAGFPHLGGQHATYVAKQLTDFREGTRTNDGDTKIMQSIAAKLSNKDIAAISSYIQGLH
Complex: HEM_A_7(4O1W) / Model_30(4O1W/D) = [3.7] Download502.4336.00MNKLLVSLLLTLGLTGLAHAAGDAAAGQAKAAVCGACHGADGNSPAPNFPKLAGQGERYLLKQMHDIKDGKRTVLEMTGLLTNLSDQDLADIAAYFASQKMSVGMADPNLVAQGEALFRGGKIAEGMPACTGCHSPSGVGIATAGFPHLGGQHATYVAKQLTDFREGTRTNDGDTKIMQSIAAKLSNKDIAAISSYIQGLH
Complex: HEM_D_11(4O1W) / Model_4(4O1W/A) = [3.8] Download554.2041.73MNKLLVSLLLTLGLTGLAHAAGDAAAGQAKAAVCGACHGADGNSPAPNFPKLAGQGERYLLKQMHDIKDGKRTVLEMTGLLTNLSDQDLADIAAYFASQKMSVGMADPNLVAQGEALFRGGKIAEGMPACTGCHSPSGVGIATAGFPHLGGQHATYVAKQLTDFREGTRTNDGDTKIMQSIAAKLSNKDIAAISSYIQGLH
Consensus
[pKd Mean = 3.66]
-482
(s=64)
41
(s=2)
MNKLLVSLLLTLGLTGLAHAAGDAAAGQAKAAVCGACHGADGNSPAPNFPKLAGQGERYLLKQMHDIKDGKRTVLEMTGLLTNLSDQDLADIAAYFASQKMSVGMADPNLVAQGEALFRGGKIAEGMPACTGCHSPSGVGIATAGFPHLGGQHATYVAKQLTDFREGTRTNDGDTKIMQSIAAKLSNKDIAAISSYIQGLH