Study : PA5567 (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: GDP_A_2(4DCT) / Model_13(4DCT/A) = [3.8] Download1008.0418.08MQAATETIVAIATAQGRGGVGIVRVSGPLAGQMAVAVSGRQLKARHAHYGPFLDAGGQVIDEGLSLYFPGPNSFTGEDVLELQGHGGPVVLDLLVQRCLELGARQARPGEFSERAFLNDKLDLAQAEAIADLIEASSEQAARNALRSLQGEFSRRVHALTEQLISLRIYVEAAIDFPEEEIDFLADGHVLGLLEKVRTELSTVQREASQGALLRDGMTVVIAGRPNAGKSSLLNALAGREAAIVTDIAGTTRDVLREHIHIDGMPLHVVDTAGLRDTEDHVEKIGVERALKAIGEADRVLLVVDATAPEAADPFSLWPEFLDQRPEPGKVTLIRNKADLSTESIGLEESADGHVTITLSARTGAGLELLREHLKACMGFEQTAESGFSARRRHLEALRLAGQALEHGHSQLIHNGAGELLAEDLRQAQQHLGEITGAFTPDDLLGRIFSSFCIGK
Complex: GCP_A_2(4DCV) / Model_15(4DCV/A) = [4.2] Download961.8618.08MQAATETIVAIATAQGRGGVGIVRVSGPLAGQMAVAVSGRQLKARHAHYGPFLDAGGQVIDEGLSLYFPGPNSFTGEDVLELQGHGGPVVLDLLVQRCLELGARQARPGEFSERAFLNDKLDLAQAEAIADLIEASSEQAARNALRSLQGEFSRRVHALTEQLISLRIYVEAAIDFPEEEIDFLADGHVLGLLEKVRTELSTVQREASQGALLRDGMTVVIAGRPNAGKSSLLNALAGREAAIVTDIAGTTRDVLREHIHIDGMPLHVVDTAGLRDTEDHVEKIGVERALKAIGEADRVLLVVDATAPEAADPFSLWPEFLDQRPEPGKVTLIRNKADLSTESIGLEESADGHVTITLSARTGAGLELLREHLKACMGFEQTAESGFSARRRHLEALRLAGQALEHGHSQLIHNGAGELLAEDLRQAQQHLGEITGAFTPDDLLGRIFSSFCIGK
Complex: GDP_A_7(1MKY) / Model_10(1MKY/A) = [4.3] Download770.2928.08MQAATETIVAIATAQGRGGVGIVRVSGPLAGQMAVAVSGRQLKARHAHYGPFLDAGGQVIDEGLSLYFPGPNSFTGEDVLELQGHGGPVVLDLLVQRCLELGARQARPGEFSERAFLNDKLDLAQAEAIADLIEASSEQAARNALRSLQGEFSRRVHALTEQLISLRIYVEAAIDFPEEEIDFLADGHVLGLLEKVRTELSTVQREASQGALLRDGMTVVIAGRPNAGKSSLLNALAGREAAIVTDIAGTTRDVLREHIHIDGMPLHVVDTAGLRDTEDHVEKIGVERALKAIGEADRVLLVVDATAPEAADPFSLWPEFLDQRPEPGKVTLIRNKADLSTESIGLEESADGHVTITLSARTGAGLELLREHLKACMGFEQTAESGFSARRRHLEALRLAGQALEHGHSQLIHNGAGELLAEDLRQAQQHLGEITGAFTPDDLLGRIFSSFCIGK
Complex: GDP_A_2(4DCU) / Model_14(4DCU/A) = [4.7] Download433.1125.50MQAATETIVAIATAQGRGGVGIVRVSGPLAGQMAVAVSGRQLKARHAHYGPFLDAGGQVIDEGLSLYFPGPNSFTGEDVLELQGHGGPVVLDLLVQRCLELGARQARPGEFSERAFLNDKLDLAQAEAIADLIEASSEQAARNALRSLQGEFSRRVHALTEQLISLRIYVEAAIDFPEEEIDFLADGHVLGLLEKVRTELSTVQREASQGALLRDGMTVVIAGRPNAGKSSLLNALAGREAAIVTDIAGTTRDVLREHIHIDGMPLHVVDTAGLRDTEDHVEKIGVERALKAIGEADRVLLVVDATAPEAADPFSLWPEFLDQRPEPGKVTLIRNKADLSTESIGLEESADGHVTITLSARTGAGLELLREHLKACMGFEQTAESGFSARRRHLEALRLAGQALEHGHSQLIHNGAGELLAEDLRQAQQHLGEITGAFTPDDLLGRIFSSFCIGK
Complex: GDP_A_2(4DCS) / Model_12(4DCS/A) = [4.7] Download685.1425.50MQAATETIVAIATAQGRGGVGIVRVSGPLAGQMAVAVSGRQLKARHAHYGPFLDAGGQVIDEGLSLYFPGPNSFTGEDVLELQGHGGPVVLDLLVQRCLELGARQARPGEFSERAFLNDKLDLAQAEAIADLIEASSEQAARNALRSLQGEFSRRVHALTEQLISLRIYVEAAIDFPEEEIDFLADGHVLGLLEKVRTELSTVQREASQGALLRDGMTVVIAGRPNAGKSSLLNALAGREAAIVTDIAGTTRDVLREHIHIDGMPLHVVDTAGLRDTEDHVEKIGVERALKAIGEADRVLLVVDATAPEAADPFSLWPEFLDQRPEPGKVTLIRNKADLSTESIGLEESADGHVTITLSARTGAGLELLREHLKACMGFEQTAESGFSARRRHLEALRLAGQALEHGHSQLIHNGAGELLAEDLRQAQQHLGEITGAFTPDDLLGRIFSSFCIGK
Consensus
[pKd Mean = 4.34]		-771
(s=206)		23
(s=4)		MQAATETIVAIATAQGRGGVGIVRVSGPLAGQMAVAVSGRQLKARHAHYGPFLDAGGQVIDEGLSLYFPGPNSFTGEDVLELQGHGGPVVLDLLVQRCLELGARQARPGEFSERAFLNDKLDLAQAEAIADLIEASSEQAARNALRSLQGEFSRRVHALTEQLISLRIYVEAAIDFPEEEIDFLADGHVLGLLEKVRTELSTVQREASQGALLRDGMTVVIAGRPNAGKSSLLNALAGREAAIVTDIAGTTRDVLREHIHIDGMPLHVVDTAGLRDTEDHVEKIGVERALKAIGEADRVLLVVDATAPEAADPFSLWPEFLDQRPEPGKVTLIRNKADLSTESIGLEESADGHVTITLSARTGAGLELLREHLKACMGFEQTAESGFSARRRHLEALRLAGQALEHGHSQLIHNGAGELLAEDLRQAQQHLGEITGAFTPDDLLGRIFSSFCIGK