Study : bsu38810 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C2_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 C2_S1
Complex: ADP_A_5(4HLU) / Model_89(4HLU/A) = [3.2] Download900.320.00MAELRMEHIYKFYDQKEPAVDDFNLHIADKEFIVFVGPSGCGKSTTLRMVAGLEEISKGDFYIEGKRVNDVAPKDRDIAMVFQNYALYPHMTVYDNIAFGLKLRKMPKPEIKKRVEEAAKILGLEEYLHRKPKALSGGQRQRVALGRAIVRDAKVFLMDEPLSNLDAKLRVQMRAEIIKLHQRLQTTTIYVTHDQTEALTMATRIVVMKDGKIQQIGTPKDVYEFPENVFVGGFIGSPAMNFFKGKLTDGLIKIGSAALTVPEGKMKVLREKGYIGKEVIFGIRPEDIHDELIVVESYKNSSIKAKINVAELLGSEIMIYSQIDNQDFIARIDARLDIQSGDELTVAFDMNKGHFFDSETEVRIR
Complex: AGS_B_6(3C4J) / Model_59(3C4J/B) = [3.2] Download972.93-2.93MAELRMEHIYKFYDQKEPAVDDFNLHIADKEFIVFVGPSGCGKSTTLRMVAGLEEISKGDFYIEGKRVNDVAPKDRDIAMVFQNYALYPHMTVYDNIAFGLKLRKMPKPEIKKRVEEAAKILGLEEYLHRKPKALSGGQRQRVALGRAIVRDAKVFLMDEPLSNLDAKLRVQMRAEIIKLHQRLQTTTIYVTHDQTEALTMATRIVVMKDGKIQQIGTPKDVYEFPENVFVGGFIGSPAMNFFKGKLTDGLIKIGSAALTVPEGKMKVLREKGYIGKEVIFGIRPEDIHDELIVVESYKNSSIKAKINVAELLGSEIMIYSQIDNQDFIARIDARLDIQSGDELTVAFDMNKGHFFDSETEVRIR
Complex: ADP_A_5(2Q0H) / Model_62(2Q0H/A) = [3.3] Download610.60-9.17MAELRMEHIYKFYDQKEPAVDDFNLHIADKEFIVFVGPSGCGKSTTLRMVAGLEEISKGDFYIEGKRVNDVAPKDRDIAMVFQNYALYPHMTVYDNIAFGLKLRKMPKPEIKKRVEEAAKILGLEEYLHRKPKALSGGQRQRVALGRAIVRDAKVFLMDEPLSNLDAKLRVQMRAEIIKLHQRLQTTTIYVTHDQTEALTMATRIVVMKDGKIQQIGTPKDVYEFPENVFVGGFIGSPAMNFFKGKLTDGLIKIGSAALTVPEGKMKVLREKGYIGKEVIFGIRPEDIHDELIVVESYKNSSIKAKINVAELLGSEIMIYSQIDNQDFIARIDARLDIQSGDELTVAFDMNKGHFFDSETEVRIR
Complex: ANP_A_6(4ZIR) / Model_90(4ZIR/A) = [3.5] Download1074.797.78MAELRMEHIYKFYDQKEPAVDDFNLHIADKEFIVFVGPSGCGKSTTLRMVAGLEEISKGDFYIEGKRVNDVAPKDRDIAMVFQNYALYPHMTVYDNIAFGLKLRKMPKPEIKKRVEEAAKILGLEEYLHRKPKALSGGQRQRVALGRAIVRDAKVFLMDEPLSNLDAKLRVQMRAEIIKLHQRLQTTTIYVTHDQTEALTMATRIVVMKDGKIQQIGTPKDVYEFPENVFVGGFIGSPAMNFFKGKLTDGLIKIGSAALTVPEGKMKVLREKGYIGKEVIFGIRPEDIHDELIVVESYKNSSIKAKINVAELLGSEIMIYSQIDNQDFIARIDARLDIQSGDELTVAFDMNKGHFFDSETEVRIR
Complex: ADP_B_6(2Q0H) / Model_61(2Q0H/B) = [3.6] Download1044.36-10.57MAELRMEHIYKFYDQKEPAVDDFNLHIADKEFIVFVGPSGCGKSTTLRMVAGLEEISKGDFYIEGKRVNDVAPKDRDIAMVFQNYALYPHMTVYDNIAFGLKLRKMPKPEIKKRVEEAAKILGLEEYLHRKPKALSGGQRQRVALGRAIVRDAKVFLMDEPLSNLDAKLRVQMRAEIIKLHQRLQTTTIYVTHDQTEALTMATRIVVMKDGKIQQIGTPKDVYEFPENVFVGGFIGSPAMNFFKGKLTDGLIKIGSAALTVPEGKMKVLREKGYIGKEVIFGIRPEDIHDELIVVESYKNSSIKAKINVAELLGSEIMIYSQIDNQDFIARIDARLDIQSGDELTVAFDMNKGHFFDSETEVRIR
Consensus
[pKd Mean = 3.36]
-920
(s=166)
-2
(s=6)
MAELRMEHIYKFYDQKEPAVDDFNLHIADKEFIVFVGPSGCGKSTTLRMVAGLEEISKGDFYIEGKRVNDVAPKDRDIAMVFQNYALYPHMTVYDNIAFGLKLRKMPKPEIKKRVEEAAKILGLEEYLHRKPKALSGGQRQRVALGRAIVRDAKVFLMDEPLSNLDAKLRVQMRAEIIKLHQRLQTTTIYVTHDQTEALTMATRIVVMKDGKIQQIGTPKDVYEFPENVFVGGFIGSPAMNFFKGKLTDGLIKIGSAALTVPEGKMKVLREKGYIGKEVIFGIRPEDIHDELIVVESYKNSSIKAKINVAELLGSEIMIYSQIDNQDFIARIDARLDIQSGDELTVAFDMNKGHFFDSETEVRIR