Study : PA0710 (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] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: MPD_D_16(2C21) / Model_32(2C21/C) = [3.2] Download662.6842.33MRILHSMLRVADLEAALEFYTRALDMRLLRRRDYPEGRFTLAFVGYQDERAAAALELTHNWDRDGYTQGDGYGHLAIEVEDAAVTCARARALGYRVTREAGLMQHGRSVIAFLEDPDGYKVELIQKGTQFD
Complex: MPD_A_9(2C21) / Model_33(2C21/B) = [3.2] Download429.0031.00MRILHSMLRVADLEAALEFYTRALDMRLLRRRDYPEGRFTLAFVGYQDERAAAALELTHNWDRDGYTQGDGYGHLAIEVEDAAVTCARARALGYRVTREAGLMQHGRSVIAFLEDPDGYKVELIQKGTQFD
Complex: GOL_A_6(4MTT) / Model_3(4MTT/A) = [3.3] Download139.5114.14MRILHSMLRVADLEAALEFYTRALDMRLLRRRDYPEGRFTLAFVGYQDERAAAALELTHNWDRDGYTQGDGYGHLAIEVEDAAVTCARARALGYRVTREAGLMQHGRSVIAFLEDPDGYKVELIQKGTQFD
Consensus
[pKd Mean = 3.23]
-410
(s=213)
29
(s=11)
MRILHSMLRVADLEAALEFYTRALDMRLLRRRDYPEGRFTLAFVGYQDERAAAALELTHNWDRDGYTQGDGYGHLAIEVEDAAVTCARARALGYRVTREAGLMQHGRSVIAFLEDPDGYKVELIQKGTQFD