Study : Wbm0123 (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_E_19(3NBT) / Model_36(3NBT/F) = [3.1] Download681.2150.57MELNKIAASILLSGLIIMIVSNVVDMLYNPEKYKIEHQTMVATGSNEPQKKIEQVALDIGALMQSASLEKGKSIAKKCIACHSFDKGGANKVGPNLWNIVGNKKAHLGDSFNYSKAMLEKGGKWGYEELFAFLKSPKDYIKGTRMAFAGISNPQEIADLVSYLRQLSDNQVALPK
Complex: HEM_B_10(3NBT) / Model_39(3NBT/C) = [3.3] Download612.6050.57MELNKIAASILLSGLIIMIVSNVVDMLYNPEKYKIEHQTMVATGSNEPQKKIEQVALDIGALMQSASLEKGKSIAKKCIACHSFDKGGANKVGPNLWNIVGNKKAHLGDSFNYSKAMLEKGGKWGYEELFAFLKSPKDYIKGTRMAFAGISNPQEIADLVSYLRQLSDNQVALPK
Complex: HEM_C_13(3NBT) / Model_38(3NBT/D) = [3.3] Download564.0550.57MELNKIAASILLSGLIIMIVSNVVDMLYNPEKYKIEHQTMVATGSNEPQKKIEQVALDIGALMQSASLEKGKSIAKKCIACHSFDKGGANKVGPNLWNIVGNKKAHLGDSFNYSKAMLEKGGKWGYEELFAFLKSPKDYIKGTRMAFAGISNPQEIADLVSYLRQLSDNQVALPK
Complex: HEM_D_16(3NBT) / Model_40(3NBT/B) = [3.3] Download411.2442.50MELNKIAASILLSGLIIMIVSNVVDMLYNPEKYKIEHQTMVATGSNEPQKKIEQVALDIGALMQSASLEKGKSIAKKCIACHSFDKGGANKVGPNLWNIVGNKKAHLGDSFNYSKAMLEKGGKWGYEELFAFLKSPKDYIKGTRMAFAGISNPQEIADLVSYLRQLSDNQVALPK
Complex: HEM_A_7(3NBT) / Model_37(3NBT/E) = [3.4] Download609.4756.38MELNKIAASILLSGLIIMIVSNVVDMLYNPEKYKIEHQTMVATGSNEPQKKIEQVALDIGALMQSASLEKGKSIAKKCIACHSFDKGGANKVGPNLWNIVGNKKAHLGDSFNYSKAMLEKGGKWGYEELFAFLKSPKDYIKGTRMAFAGISNPQEIADLVSYLRQLSDNQVALPK
Consensus
[pKd Mean = 3.28]
-575
(s=90)
50
(s=4)
MELNKIAASILLSGLIIMIVSNVVDMLYNPEKYKIEHQTMVATGSNEPQKKIEQVALDIGALMQSASLEKGKSIAKKCIACHSFDKGGANKVGPNLWNIVGNKKAHLGDSFNYSKAMLEKGGKWGYEELFAFLKSPKDYIKGTRMAFAGISNPQEIADLVSYLRQLSDNQVALPK