Study : PA3533 (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: GSH_B_7(2WUL) / Model_25(2WUL/B) = [4.8] Download510.1014.80MDIIETIKEQIANNPILLYMKGSPNAPQCGFSSRAAQVLMACGEKFAYVDILQNPEIRANLPKYANWPTFPQLWVNGELVGGSDILAEMFEKGELQTLVKDAAAKANA
Complex: GSH_A_5(2WUL) / Model_7(2WUL/A) = [4.9] Download701.5017.12MDIIETIKEQIANNPILLYMKGSPNAPQCGFSSRAAQVLMACGEKFAYVDILQNPEIRANLPKYANWPTFPQLWVNGELVGGSDILAEMFEKGELQTLVKDAAAKANA
Complex: GSH_A_5(2WUL) / Model_33(2WUL/A) = [4.9] Download564.8417.12MDIIETIKEQIANNPILLYMKGSPNAPQCGFSSRAAQVLMACGEKFAYVDILQNPEIRANLPKYANWPTFPQLWVNGELVGGSDILAEMFEKGELQTLVKDAAAKANA
Complex: GSH_D_12(2WUL) / Model_23(2WUL/D) = [5.0] Download755.3819.73MDIIETIKEQIANNPILLYMKGSPNAPQCGFSSRAAQVLMACGEKFAYVDILQNPEIRANLPKYANWPTFPQLWVNGELVGGSDILAEMFEKGELQTLVKDAAAKANA
Complex: GSH_B_6(2WCI) / Model_21(2WCI/B) = [5.4] Download763.6619.73MDIIETIKEQIANNPILLYMKGSPNAPQCGFSSRAAQVLMACGEKFAYVDILQNPEIRANLPKYANWPTFPQLWVNGELVGGSDILAEMFEKGELQTLVKDAAAKANA
Consensus
[pKd Mean = 5.00]
-659
(s=103)
17
(s=1)
MDIIETIKEQIANNPILLYMKGSPNAPQCGFSSRAAQVLMACGEKFAYVDILQNPEIRANLPKYANWPTFPQLWVNGELVGGSDILAEMFEKGELQTLVKDAAAKANA