Binding Site Information :
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Information extracted from the bests complexes created by comparative docking.



Prediction Binding Site :


Binding Site Prediction
[Download fasta file] - [Download text file]

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: ATP_B_6(3FVQ) / Model_129(3FVQ/B) = [7.6] Download1081.0326.95MKAIEFKEVEKSFQDGDQVVKALKETTMSIDKGEFVAIIGPSGSGKSTFLTLAGGLQTPSSGSVFINDQEFSNQKESERVKLRFKEIGFILQASNLVPFLTVKKQLLLVDKIKHEHRQKEAKELFEQLGVDKLINKYPEELSGGERQRVAIARALYNDPSIILADEPTASLDSEKAREVVDILAKESKDKNKATIMVTHDTRLIDKCDRIFMMEDGVLKEKE
Complex: ANP_J_5(3C41) / Model_45(3C41/J) = [6.6] Download1363.2819.94MKAIEFKEVEKSFQDGDQVVKALKETTMSIDKGEFVAIIGPSGSGKSTFLTLAGGLQTPSSGSVFINDQEFSNQKESERVKLRFKEIGFILQASNLVPFLTVKKQLLLVDKIKHEHRQKEAKELFEQLGVDKLINKYPEELSGGERQRVAIARALYNDPSIILADEPTASLDSEKAREVVDILAKESKDKNKATIMVTHDTRLIDKCDRIFMMEDGVLKEKE
Complex: ADP_A_3(1F3O) / Model_3(1F3O/A) = [5.9] Download1306.6821.05MKAIEFKEVEKSFQDGDQVVKALKETTMSIDKGEFVAIIGPSGSGKSTFLTLAGGLQTPSSGSVFINDQEFSNQKESERVKLRFKEIGFILQASNLVPFLTVKKQLLLVDKIKHEHRQKEAKELFEQLGVDKLINKYPEELSGGERQRVAIARALYNDPSIILADEPTASLDSEKAREVVDILAKESKDKNKATIMVTHDTRLIDKCDRIFMMEDGVLKEKE
Complex: AT4_B_6(2OLK) / Model_42(2OLK/B) = [5.8] Download860.9930.00MKAIEFKEVEKSFQDGDQVVKALKETTMSIDKGEFVAIIGPSGSGKSTFLTLAGGLQTPSSGSVFINDQEFSNQKESERVKLRFKEIGFILQASNLVPFLTVKKQLLLVDKIKHEHRQKEAKELFEQLGVDKLINKYPEELSGGERQRVAIARALYNDPSIILADEPTASLDSEKAREVVDILAKESKDKNKATIMVTHDTRLIDKCDRIFMMEDGVLKEKE
Complex: AGS_B_6(3C4J) / Model_33(3C4J/B) = [4.9] Download1404.5526.06MKAIEFKEVEKSFQDGDQVVKALKETTMSIDKGEFVAIIGPSGSGKSTFLTLAGGLQTPSSGSVFINDQEFSNQKESERVKLRFKEIGFILQASNLVPFLTVKKQLLLVDKIKHEHRQKEAKELFEQLGVDKLINKYPEELSGGERQRVAIARALYNDPSIILADEPTASLDSEKAREVVDILAKESKDKNKATIMVTHDTRLIDKCDRIFMMEDGVLKEKE
Consensus
[pKd Mean = 6.16]
-1203
(s=204)
24
(s=3)
MKAIEFKEVEKSFQDGDQVVKALKETTMSIDKGEFVAIIGPSGSGKSTFLTLAGGLQTPSSGSVFINDQEFSNQKESERVKLRFKEIGFILQASNLVPFLTVKKQLLLVDKIKHEHRQKEAKELFEQLGVDKLINKYPEELSGGERQRVAIARALYNDPSIILADEPTASLDSEKAREVVDILAKESKDKNKATIMVTHDTRLIDKCDRIFMMEDGVLKEKE



Statistical distribution of contacts between receptors and ligands in all complexes :
(only contacts < 8A are taken into consideration)


Res_NameRes_NumRes_AtNb_ContactsNb_ComplexesNb[At_Ligand]
LYS11CD553[N], 2[C],
LYS11NZ20510[C], 10[N],
LYS11CE36519[C], 1[O], 16[N],
LYS11CG24512[C], 5[O], 7[N],
PHE13CE191525[N], 44[C], 2[P], 20[O],
PHE13CZ106525[N], 50[C], 26[O], 5[P],
PHE13CD189525[N], 44[C], 2[P], 18[O],
PHE13CG93525[N], 50[C], 18[O],
PHE13CE2104549[C], 26[O], 4[P], 25[N],
PHE13CD297525[N], 3[P], 22[O], 47[C],
GLN14CD20512[N], 8[C],
GLN14OE121510[C], 11[N],
GLN14NE21858[C], 10[N],
GLN14CG1758[C], 9[N],
ASP15OD11356[N], 1[O], 6[C],
ASP15OD21053[N], 1[O], 6[C],
ASP15CG1053[N], 1[O], 6[C],
GLN18CD151[O],
GLN18NE2252[O],
VAL20CG177516[N], 18[O], 43[C],
VAL20CG259515[O], 30[C], 14[N],
LEU23CG2454[P], 7[C], 13[O],
LEU23CD23355[P], 7[C], 21[O],
LEU23CD1756[O], 1[C],
ILE38CG2757[O],
PRO41CD858[O],
PRO41CG757[O],
SER42OG5152[S], 1[N], 5[C], 10[P], 33[O],
SER44OG5151[S], 5[C], 32[O], 12[P], 1[N],
LYS46CD47513[P], 31[O], 1[N], 2[S],
LYS46NZ6252[S], 13[P], 5[C], 41[O], 1[N],
LYS46CE5451[C], 37[O], 13[P], 1[N], 2[S],
LYS46CG6151[N], 41[O], 4[C], 13[P], 2[S],
SER47OG6752[N], 13[P], 9[C], 41[O], 2[S],
THR48CG285515[N], 38[C], 6[P], 26[O],
THR48OG113251[S], 24[N], 48[O], 49[C], 10[P],
LEU50CD1353[O],
LEU50CD2151[O],
LEU50CG353[O],
THR51CG21554[N], 1[C], 7[O], 3[P],
THR51OG12455[P], 4[C], 10[O], 5[N],
GLN57CG1658[C], 8[N],
GLN57NE227514[C], 1[O], 12[N],
GLN57CD2751[O], 14[C], 12[N],
GLN57OE139516[N], 1[P], 20[C], 2[O],
GLN92OE12552[S], 7[P], 16[O],
GLN92CG851[S], 1[P], 6[O],
GLN92NE21352[S], 2[P], 9[O],
GLN92CD16511[O], 3[P], 2[S],
ASP165OD247531[O], 13[P], 1[N], 2[S],
ASP165CG3252[S], 9[P], 20[O], 1[N],
ASP165OD14052[S], 26[O], 11[P], 1[N],
GLU166CG1652[S], 10[O], 4[P],
GLU166OE12352[S], 1[N], 5[P], 15[O],
GLU166OE224516[O], 5[P], 1[N], 2[S],
GLU166CD2351[N], 6[P], 14[O], 2[S],
VAL197CG13252[S], 21[O], 8[P], 1[N],
VAL197CG21951[S], 13[O], 5[P],
HIS199NE21652[S], 10[O], 4[P],
HIS199CE11352[S], 8[O], 3[P],
HIS199CD2953[P], 5[O], 1[S],
HIS199CG352[O], 1[S],
HIS199ND1554[O], 1[S],
MET213CG555[O],
MET213CE2257[P], 1[C], 14[O],
MET213SD15512[O], 3[P],
ASP215OD1252[O],
ASP215CG151[O],
Total = 68



Download csv file of statistical distribution of contacts