Study : bsu13560 (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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_B_13(2PYW) / Model_15(2PYW/B) = [5.3] Download898.337.60MGVTKTPLYETLNESSAVALAVKLGLFPSKSTLTCQEIGDGNLNYVFHIYDQEHDRALIIKQAVPYAKVVGESWPLTIDRARIESSALIRQGEHVPHLVPRVFYSDTEMAVTVMEDLSHLKIARKGLIEGENYPHLSQHIGEFLGKTLFYSSDYALEPKVKKQLVKQFTNPELCDITERLVFTDPFFDHDTNDFEEELRPFVEKLWNNDSVKIEAAKLKKSFLTSAETLIHGDLHTGSIFASEHETKVIDPEFAFYGPIGFDVGQFIANLFLNALSRDGADREPLYEHVNQVWETFEETFSEAWQKDSLDVYANIDGYLTDTLSHIFEEAIGFAGCELIRRTIGLAHVADLDTIVPFDKRIGRKRLALETGTAFIEKRSEFKTITDVIELFKLLVKE
Complex: ACP_B_9(2PUN) / Model_11(2PUN/B) = [5.3] Download1465.297.97MGVTKTPLYETLNESSAVALAVKLGLFPSKSTLTCQEIGDGNLNYVFHIYDQEHDRALIIKQAVPYAKVVGESWPLTIDRARIESSALIRQGEHVPHLVPRVFYSDTEMAVTVMEDLSHLKIARKGLIEGENYPHLSQHIGEFLGKTLFYSSDYALEPKVKKQLVKQFTNPELCDITERLVFTDPFFDHDTNDFEEELRPFVEKLWNNDSVKIEAAKLKKSFLTSAETLIHGDLHTGSIFASEHETKVIDPEFAFYGPIGFDVGQFIANLFLNALSRDGADREPLYEHVNQVWETFEETFSEAWQKDSLDVYANIDGYLTDTLSHIFEEAIGFAGCELIRRTIGLAHVADLDTIVPFDKRIGRKRLALETGTAFIEKRSEFKTITDVIELFKLLVKE
Complex: ADP_A_11(2PYW) / Model_5(2PYW/A) = [5.6] Download965.547.60MGVTKTPLYETLNESSAVALAVKLGLFPSKSTLTCQEIGDGNLNYVFHIYDQEHDRALIIKQAVPYAKVVGESWPLTIDRARIESSALIRQGEHVPHLVPRVFYSDTEMAVTVMEDLSHLKIARKGLIEGENYPHLSQHIGEFLGKTLFYSSDYALEPKVKKQLVKQFTNPELCDITERLVFTDPFFDHDTNDFEEELRPFVEKLWNNDSVKIEAAKLKKSFLTSAETLIHGDLHTGSIFASEHETKVIDPEFAFYGPIGFDVGQFIANLFLNALSRDGADREPLYEHVNQVWETFEETFSEAWQKDSLDVYANIDGYLTDTLSHIFEEAIGFAGCELIRRTIGLAHVADLDTIVPFDKRIGRKRLALETGTAFIEKRSEFKTITDVIELFKLLVKE
Complex: ADP_A_11(2PYW) / Model_27(2PYW/A) = [5.7] Download982.018.90MGVTKTPLYETLNESSAVALAVKLGLFPSKSTLTCQEIGDGNLNYVFHIYDQEHDRALIIKQAVPYAKVVGESWPLTIDRARIESSALIRQGEHVPHLVPRVFYSDTEMAVTVMEDLSHLKIARKGLIEGENYPHLSQHIGEFLGKTLFYSSDYALEPKVKKQLVKQFTNPELCDITERLVFTDPFFDHDTNDFEEELRPFVEKLWNNDSVKIEAAKLKKSFLTSAETLIHGDLHTGSIFASEHETKVIDPEFAFYGPIGFDVGQFIANLFLNALSRDGADREPLYEHVNQVWETFEETFSEAWQKDSLDVYANIDGYLTDTLSHIFEEAIGFAGCELIRRTIGLAHVADLDTIVPFDKRIGRKRLALETGTAFIEKRSEFKTITDVIELFKLLVKE
Complex: ADP_B_10(2PUP) / Model_10(2PUP/B) = [6.0] Download1046.752.96MGVTKTPLYETLNESSAVALAVKLGLFPSKSTLTCQEIGDGNLNYVFHIYDQEHDRALIIKQAVPYAKVVGESWPLTIDRARIESSALIRQGEHVPHLVPRVFYSDTEMAVTVMEDLSHLKIARKGLIEGENYPHLSQHIGEFLGKTLFYSSDYALEPKVKKQLVKQFTNPELCDITERLVFTDPFFDHDTNDFEEELRPFVEKLWNNDSVKIEAAKLKKSFLTSAETLIHGDLHTGSIFASEHETKVIDPEFAFYGPIGFDVGQFIANLFLNALSRDGADREPLYEHVNQVWETFEETFSEAWQKDSLDVYANIDGYLTDTLSHIFEEAIGFAGCELIRRTIGLAHVADLDTIVPFDKRIGRKRLALETGTAFIEKRSEFKTITDVIELFKLLVKE
Consensus
[pKd Mean = 5.58]
-1071
(s=202)
7
(s=2)
MGVTKTPLYETLNESSAVALAVKLGLFPSKSTLTCQEIGDGNLNYVFHIYDQEHDRALIIKQAVPYAKVVGESWPLTIDRARIESSALIRQGEHVPHLVPRVFYSDTEMAVTVMEDLSHLKIARKGLIEGENYPHLSQHIGEFLGKTLFYSSDYALEPKVKKQLVKQFTNPELCDITERLVFTDPFFDHDTNDFEEELRPFVEKLWNNDSVKIEAAKLKKSFLTSAETLIHGDLHTGSIFASEHETKVIDPEFAFYGPIGFDVGQFIANLFLNALSRDGADREPLYEHVNQVWETFEETFSEAWQKDSLDVYANIDGYLTDTLSHIFEEAIGFAGCELIRRTIGLAHVADLDTIVPFDKRIGRKRLALETGTAFIEKRSEFKTITDVIELFKLLVKE