Study : PA2482 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C4_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 C4_S1
Complex: HEM_A_3(1H1O) / Model_28(1H1O/B) = [3.2] Download428.143.22MPVAHRLLFSLTALLAATAQAAVDGQKLYTQGGANPAAAACVTCHGADGMGLAAAGFPRLAGLPAAYLSKQLHDLKQGGSREHPVMKGIADALGDDEIQALANTLAAMPAPKPVELSRVATPRSPGETLAVRGAWERNIPECVTCHGPAGSGVGEAFPPLQGQGEMYLSNQLRAWQLGTRRNDPNDLMGHIAKSLSEEEIRSVSQFFATLGQAGGQP
Complex: HEM_A_4(1ETP) / Model_1(1ETP/A) = [8.3] Download550.6745.64MPVAHRLLFSLTALLAATAQAAVDGQKLYTQGGANPAAAACVTCHGADGMGLAAAGFPRLAGLPAAYLSKQLHDLKQGGSREHPVMKGIADALGDDEIQALANTLAAMPAPKPVELSRVATPRSPGETLAVRGAWERNIPECVTCHGPAGSGVGEAFPPLQGQGEMYLSNQLRAWQLGTRRNDPNDLMGHIAKSLSEEEIRSVSQFFATLGQAGGQP
Complex: HEC_A_6(1M70) / Model_3(1M70/A) = [9.6] Download546.8242.03MPVAHRLLFSLTALLAATAQAAVDGQKLYTQGGANPAAAACVTCHGADGMGLAAAGFPRLAGLPAAYLSKQLHDLKQGGSREHPVMKGIADALGDDEIQALANTLAAMPAPKPVELSRVATPRSPGETLAVRGAWERNIPECVTCHGPAGSGVGEAFPPLQGQGEMYLSNQLRAWQLGTRRNDPNDLMGHIAKSLSEEEIRSVSQFFATLGQAGGQP
Complex: HEC_A_6(1M6Z) / Model_2(1M6Z/A) = [9.8] Download571.6842.30MPVAHRLLFSLTALLAATAQAAVDGQKLYTQGGANPAAAACVTCHGADGMGLAAAGFPRLAGLPAAYLSKQLHDLKQGGSREHPVMKGIADALGDDEIQALANTLAAMPAPKPVELSRVATPRSPGETLAVRGAWERNIPECVTCHGPAGSGVGEAFPPLQGQGEMYLSNQLRAWQLGTRRNDPNDLMGHIAKSLSEEEIRSVSQFFATLGQAGGQP
Complex: HEC_C_10(1M6Z) / Model_25(1M6Z/C) = [9.8] Download523.1744.09MPVAHRLLFSLTALLAATAQAAVDGQKLYTQGGANPAAAACVTCHGADGMGLAAAGFPRLAGLPAAYLSKQLHDLKQGGSREHPVMKGIADALGDDEIQALANTLAAMPAPKPVELSRVATPRSPGETLAVRGAWERNIPECVTCHGPAGSGVGEAFPPLQGQGEMYLSNQLRAWQLGTRRNDPNDLMGHIAKSLSEEEIRSVSQFFATLGQAGGQP
Consensus
[pKd Mean = 8.14]
-524
(s=50)
35
(s=16)
MPVAHRLLFSLTALLAATAQAAVDGQKLYTQGGANPAAAACVTCHGADGMGLAAAGFPRLAGLPAAYLSKQLHDLKQGGSREHPVMKGIADALGDDEIQALANTLAAMPAPKPVELSRVATPRSPGETLAVRGAWERNIPECVTCHGPAGSGVGEAFPPLQGQGEMYLSNQLRAWQLGTRRNDPNDLMGHIAKSLSEEEIRSVSQFFATLGQAGGQP