Study : bsu36230 (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: UGA_A_3(3PJG) / Model_93(3PJG/A) = [3.3] Download1584.5014.29MNITVIGTGYVGLVTGVSLSEIGHHVTCIDIDAHKIDEMRKGISPIFEPGLEELMRKNTADGRLNFETSYEKGLAQADIIFIAVGTPQKSDGHANLEQITDAAKRIAKHVKRDTVVVTKSTVPVGTNDLINGLITEHLAEPVSISVASNPEFLREGSAIYDTFHGDRIVIGTADEKTANTLEELFRPFQIPIYQTDIRSAEMIKYASNAFLATKISFINEISNICEKVGADIEAVAYGMGQDKRIGSQFLKAGIGYGGSCFPKDTNALVQIAGNVEHDFELLKSVIKVNNNQQAMLVDKALNRLGGVTGKTIALLGLSFKPNTDDMREAPSIVIADRLAALDARIRAYDPIAVSHAKHVLPQAVEYKETIEEAVKGSDAVMILTDWADIKQFPLAAYQDLMETPLIFDGRNCYTLDEALAAGVEYYSVGRKAVVPSGAIQ
Complex: UPG_A_2(3VTF) / Model_106(3VTF/A) = [7.0] Download1108.3014.95MNITVIGTGYVGLVTGVSLSEIGHHVTCIDIDAHKIDEMRKGISPIFEPGLEELMRKNTADGRLNFETSYEKGLAQADIIFIAVGTPQKSDGHANLEQITDAAKRIAKHVKRDTVVVTKSTVPVGTNDLINGLITEHLAEPVSISVASNPEFLREGSAIYDTFHGDRIVIGTADEKTANTLEELFRPFQIPIYQTDIRSAEMIKYASNAFLATKISFINEISNICEKVGADIEAVAYGMGQDKRIGSQFLKAGIGYGGSCFPKDTNALVQIAGNVEHDFELLKSVIKVNNNQQAMLVDKALNRLGGVTGKTIALLGLSFKPNTDDMREAPSIVIADRLAALDARIRAYDPIAVSHAKHVLPQAVEYKETIEEAVKGSDAVMILTDWADIKQFPLAAYQDLMETPLIFDGRNCYTLDEALAAGVEYYSVGRKAVVPSGAIQ
Complex: UPG_A_2(3VTF) / Model_6(3VTF/A) = [7.0] Download1080.2614.95MNITVIGTGYVGLVTGVSLSEIGHHVTCIDIDAHKIDEMRKGISPIFEPGLEELMRKNTADGRLNFETSYEKGLAQADIIFIAVGTPQKSDGHANLEQITDAAKRIAKHVKRDTVVVTKSTVPVGTNDLINGLITEHLAEPVSISVASNPEFLREGSAIYDTFHGDRIVIGTADEKTANTLEELFRPFQIPIYQTDIRSAEMIKYASNAFLATKISFINEISNICEKVGADIEAVAYGMGQDKRIGSQFLKAGIGYGGSCFPKDTNALVQIAGNVEHDFELLKSVIKVNNNQQAMLVDKALNRLGGVTGKTIALLGLSFKPNTDDMREAPSIVIADRLAALDARIRAYDPIAVSHAKHVLPQAVEYKETIEEAVKGSDAVMILTDWADIKQFPLAAYQDLMETPLIFDGRNCYTLDEALAAGVEYYSVGRKAVVPSGAIQ
Complex: NAD_A_3(4A7P) / Model_103(4A7P/A) = [8.9] Download1480.3212.34MNITVIGTGYVGLVTGVSLSEIGHHVTCIDIDAHKIDEMRKGISPIFEPGLEELMRKNTADGRLNFETSYEKGLAQADIIFIAVGTPQKSDGHANLEQITDAAKRIAKHVKRDTVVVTKSTVPVGTNDLINGLITEHLAEPVSISVASNPEFLREGSAIYDTFHGDRIVIGTADEKTANTLEELFRPFQIPIYQTDIRSAEMIKYASNAFLATKISFINEISNICEKVGADIEAVAYGMGQDKRIGSQFLKAGIGYGGSCFPKDTNALVQIAGNVEHDFELLKSVIKVNNNQQAMLVDKALNRLGGVTGKTIALLGLSFKPNTDDMREAPSIVIADRLAALDARIRAYDPIAVSHAKHVLPQAVEYKETIEEAVKGSDAVMILTDWADIKQFPLAAYQDLMETPLIFDGRNCYTLDEALAAGVEYYSVGRKAVVPSGAIQ
Complex: NAD_A_3(4A7P) / Model_5(4A7P/A) = [8.9] Download1494.4412.34MNITVIGTGYVGLVTGVSLSEIGHHVTCIDIDAHKIDEMRKGISPIFEPGLEELMRKNTADGRLNFETSYEKGLAQADIIFIAVGTPQKSDGHANLEQITDAAKRIAKHVKRDTVVVTKSTVPVGTNDLINGLITEHLAEPVSISVASNPEFLREGSAIYDTFHGDRIVIGTADEKTANTLEELFRPFQIPIYQTDIRSAEMIKYASNAFLATKISFINEISNICEKVGADIEAVAYGMGQDKRIGSQFLKAGIGYGGSCFPKDTNALVQIAGNVEHDFELLKSVIKVNNNQQAMLVDKALNRLGGVTGKTIALLGLSFKPNTDDMREAPSIVIADRLAALDARIRAYDPIAVSHAKHVLPQAVEYKETIEEAVKGSDAVMILTDWADIKQFPLAAYQDLMETPLIFDGRNCYTLDEALAAGVEYYSVGRKAVVPSGAIQ
Consensus
[pKd Mean = 7.02]		-1349
(s=211)		13
(s=1)		MNITVIGTGYVGLVTGVSLSEIGHHVTCIDIDAHKIDEMRKGISPIFEPGLEELMRKNTADGRLNFETSYEKGLAQADIIFIAVGTPQKSDGHANLEQITDAAKRIAKHVKRDTVVVTKSTVPVGTNDLINGLITEHLAEPVSISVASNPEFLREGSAIYDTFHGDRIVIGTADEKTANTLEELFRPFQIPIYQTDIRSAEMIKYASNAFLATKISFINEISNICEKVGADIEAVAYGMGQDKRIGSQFLKAGIGYGGSCFPKDTNALVQIAGNVEHDFELLKSVIKVNNNQQAMLVDKALNRLGGVTGKTIALLGLSFKPNTDDMREAPSIVIADRLAALDARIRAYDPIAVSHAKHVLPQAVEYKETIEEAVKGSDAVMILTDWADIKQFPLAAYQDLMETPLIFDGRNCYTLDEALAAGVEYYSVGRKAVVPSGAIQ