Study : PA3227 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C8_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C8_S1
Complex: ACE_C_4(1VAI) / Model_21(1VAI/B) = [3.1] Download95.4518.70MLKRLLIAACTLLFAGSLLAATPAAKPHVLIATSLGEIEVELDPAKAPISVKNFLEYVDSGYYDGTLFHRVIPGFMVQTGGFSAGMQEKKTRAPIKNEADNGLLNERGTLAMARTGVVDSATSQFFINLTDNDFLNHGARDFGYAVFGKVVRGMGVVDQIAKVPTTRRNGFADVPSDDVVILSAKRL
Complex: CHAIN_C_3(1V9T) / Model_22(1V9T/B) = [5.7] Download--MLKRLLIAACTLLFAGSLLAATPAAKPHVLIATSLGEIEVELDPAKAPISVKNFLEYVDSGYYDGTLFHRVIPGFMVQTGGFSAGMQEKKTRAPIKNEADNGLLNERGTLAMARTGVVDSATSQFFINLTDNDFLNHGARDFGYAVFGKVVRGMGVVDQIAKVPTTRRNGFADVPSDDVVILSAKRL
Complex: CHAIN_C_3(1VAI) / Model_21(1VAI/B) = [6.2] Download--MLKRLLIAACTLLFAGSLLAATPAAKPHVLIATSLGEIEVELDPAKAPISVKNFLEYVDSGYYDGTLFHRVIPGFMVQTGGFSAGMQEKKTRAPIKNEADNGLLNERGTLAMARTGVVDSATSQFFINLTDNDFLNHGARDFGYAVFGKVVRGMGVVDQIAKVPTTRRNGFADVPSDDVVILSAKRL
Complex: CHAIN_B_2(3T1U) / Model_6(3T1U/A) = [7.4] Download--MLKRLLIAACTLLFAGSLLAATPAAKPHVLIATSLGEIEVELDPAKAPISVKNFLEYVDSGYYDGTLFHRVIPGFMVQTGGFSAGMQEKKTRAPIKNEADNGLLNERGTLAMARTGVVDSATSQFFINLTDNDFLNHGARDFGYAVFGKVVRGMGVVDQIAKVPTTRRNGFADVPSDDVVILSAKRL
Consensus
[pKd Mean = 5.60]
-95
(s=0)
18
(s=0)
MLKRLLIAACTLLFAGSLLAATPAAKPHVLIATSLGEIEVELDPAKAPISVKNFLEYVDSGYYDGTLFHRVIPGFMVQTGGFSAGMQEKKTRAPIKNEADNGLLNERGTLAMARTGVVDSATSQFFINLTDNDFLNHGARDFGYAVFGKVVRGMGVVDQIAKVPTTRRNGFADVPSDDVVILSAKRL