Study : PA4167 (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: 2WQ_A_2(4PUW) / Model_100(4PUW/A) = [3.1] Download1065.7925.12MSSTIHPLPSFGLGTFRLTGQVVVDSVRSALELGYRAIDTAQIYGNEADIGRAIAESGVPRSELFLTTKVWVDNYAREKLLASLRESLEKLRTDRLDLVLIHWPAPGNGVELGEYMAALAEAKSLGLTRRIGVSNFNIELTRQAIAAVGAGEISTNQIELSPYLQNRALTAYLEEQGIAVTSYMTLAYGKVLKDPTLAGIAARHRATVAQVALAWAMQLGYAVIPSSTRRENLASNLLARDLRLDAEDMARIAGLERNGREVSPQGLAPAWD
Complex: CIT_E_5(1VBJ) / Model_18(1VBJ/A) = [3.2] Download736.8829.87MSSTIHPLPSFGLGTFRLTGQVVVDSVRSALELGYRAIDTAQIYGNEADIGRAIAESGVPRSELFLTTKVWVDNYAREKLLASLRESLEKLRTDRLDLVLIHWPAPGNGVELGEYMAALAEAKSLGLTRRIGVSNFNIELTRQAIAAVGAGEISTNQIELSPYLQNRALTAYLEEQGIAVTSYMTLAYGKVLKDPTLAGIAARHRATVAQVALAWAMQLGYAVIPSSTRRENLASNLLARDLRLDAEDMARIAGLERNGREVSPQGLAPAWD
Complex: ALR_C_3(1AZ1) / Model_67(1AZ1/A) = [3.3] Download1448.2025.12MSSTIHPLPSFGLGTFRLTGQVVVDSVRSALELGYRAIDTAQIYGNEADIGRAIAESGVPRSELFLTTKVWVDNYAREKLLASLRESLEKLRTDRLDLVLIHWPAPGNGVELGEYMAALAEAKSLGLTRRIGVSNFNIELTRQAIAAVGAGEISTNQIELSPYLQNRALTAYLEEQGIAVTSYMTLAYGKVLKDPTLAGIAARHRATVAQVALAWAMQLGYAVIPSSTRRENLASNLLARDLRLDAEDMARIAGLERNGREVSPQGLAPAWD
Complex: EDO_B_23(4F40) / Model_37(4F40/B) = [3.3] Download160.101.25MSSTIHPLPSFGLGTFRLTGQVVVDSVRSALELGYRAIDTAQIYGNEADIGRAIAESGVPRSELFLTTKVWVDNYAREKLLASLRESLEKLRTDRLDLVLIHWPAPGNGVELGEYMAALAEAKSLGLTRRIGVSNFNIELTRQAIAAVGAGEISTNQIELSPYLQNRALTAYLEEQGIAVTSYMTLAYGKVLKDPTLAGIAARHRATVAQVALAWAMQLGYAVIPSSTRRENLASNLLARDLRLDAEDMARIAGLERNGREVSPQGLAPAWD
Complex: CIT_F_6(1VBJ) / Model_41(1VBJ/B) = [3.5] Download480.6323.00MSSTIHPLPSFGLGTFRLTGQVVVDSVRSALELGYRAIDTAQIYGNEADIGRAIAESGVPRSELFLTTKVWVDNYAREKLLASLRESLEKLRTDRLDLVLIHWPAPGNGVELGEYMAALAEAKSLGLTRRIGVSNFNIELTRQAIAAVGAGEISTNQIELSPYLQNRALTAYLEEQGIAVTSYMTLAYGKVLKDPTLAGIAARHRATVAQVALAWAMQLGYAVIPSSTRRENLASNLLARDLRLDAEDMARIAGLERNGREVSPQGLAPAWD
Consensus
[pKd Mean = 3.28]
-778
(s=448)
20
(s=10)
MSSTIHPLPSFGLGTFRLTGQVVVDSVRSALELGYRAIDTAQIYGNEADIGRAIAESGVPRSELFLTTKVWVDNYAREKLLASLRESLEKLRTDRLDLVLIHWPAPGNGVELGEYMAALAEAKSLGLTRRIGVSNFNIELTRQAIAAVGAGEISTNQIELSPYLQNRALTAYLEEQGIAVTSYMTLAYGKVLKDPTLAGIAARHRATVAQVALAWAMQLGYAVIPSSTRRENLASNLLARDLRLDAEDMARIAGLERNGREVSPQGLAPAWD