Study : PA0518 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C3_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 C3_S1
Complex: HEM_A_2(1CCH) / Model_78(1CCH/A) = [6.2] Download635.8833.19MKPYALLSLLATGTLLAQGAWAEDPEVLFKNKGCVACHAIDTKMVGPAYKDVAAKFAGQAGAEAELAQRIKNGSQGVWGPIPMPPNAVSDDEAQTLAKWVLSQK
Complex: HEM_A_2(1CCH) / Model_7(1CCH/A) = [6.2] Download594.6233.19MKPYALLSLLATGTLLAQGAWAEDPEVLFKNKGCVACHAIDTKMVGPAYKDVAAKFAGQAGAEAELAQRIKNGSQGVWGPIPMPPNAVSDDEAQTLAKWVLSQK
Complex: HEM_A_2(2PAC) / Model_1(2PAC/A) = [7.3] Download518.5935.56MKPYALLSLLATGTLLAQGAWAEDPEVLFKNKGCVACHAIDTKMVGPAYKDVAAKFAGQAGAEAELAQRIKNGSQGVWGPIPMPPNAVSDDEAQTLAKWVLSQK
Complex: HEC_D_8(3ZOY) / Model_26(3ZOY/D) = [7.9] Download214.9030.38MKPYALLSLLATGTLLAQGAWAEDPEVLFKNKGCVACHAIDTKMVGPAYKDVAAKFAGQAGAEAELAQRIKNGSQGVWGPIPMPPNAVSDDEAQTLAKWVLSQK
Complex: HEC_C_7(3ZOX) / Model_30(3ZOX/C) = [9.0] Download368.7935.24MKPYALLSLLATGTLLAQGAWAEDPEVLFKNKGCVACHAIDTKMVGPAYKDVAAKFAGQAGAEAELAQRIKNGSQGVWGPIPMPPNAVSDDEAQTLAKWVLSQK
Consensus
[pKd Mean = 7.32]
-466
(s=155)
33
(s=1)
MKPYALLSLLATGTLLAQGAWAEDPEVLFKNKGCVACHAIDTKMVGPAYKDVAAKFAGQAGAEAELAQRIKNGSQGVWGPIPMPPNAVSDDEAQTLAKWVLSQK