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 :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: DPO_A_3(3CRQ) / Model_5(3CRQ/A) = [3.7] Download476.7132.05MSNQLPVINLMGPTASGKTALACELYERGNFELISVDSALVYKDMDIGTAKPTREEQELYPHHLIDIITPLEVYSAAQFVEDACALIDEMHSRGKTPILVGGTMLYFKALLEGLSSNLPSADANVRAAIEEKAANEGWQAVYDELVAVDPAAGVKFKVSDKQRIIRALEVYHITGQPITKLQAEQPKNVPYRYTFHNYALLPDRVELHQRIEQRLSKMWDIGFLSEVESLIEKYDLDENLPSMRSVGYRQALEFLLKSDMSLKKKQEMEDKALFATRQLAKRQYTWLRSLQEIHDFKTYLTIKQAKEDLRNSYG
Complex: DST_B_6(2ZXU) / Model_22(2ZXU/B) = [3.5] Download668.8027.46MSNQLPVINLMGPTASGKTALACELYERGNFELISVDSALVYKDMDIGTAKPTREEQELYPHHLIDIITPLEVYSAAQFVEDACALIDEMHSRGKTPILVGGTMLYFKALLEGLSSNLPSADANVRAAIEEKAANEGWQAVYDELVAVDPAAGVKFKVSDKQRIIRALEVYHITGQPITKLQAEQPKNVPYRYTFHNYALLPDRVELHQRIEQRLSKMWDIGFLSEVESLIEKYDLDENLPSMRSVGYRQALEFLLKSDMSLKKKQEMEDKALFATRQLAKRQYTWLRSLQEIHDFKTYLTIKQAKEDLRNSYG
Consensus
[pKd Mean = 3.60]		-572
(s=96)		29
(s=2)		MSNQLPVINLMGPTASGKTALACELYERGNFELISVDSALVYKDMDIGTAKPTREEQELYPHHLIDIITPLEVYSAAQFVEDACALIDEMHSRGKTPILVGGTMLYFKALLEGLSSNLPSADANVRAAIEEKAANEGWQAVYDELVAVDPAAGVKFKVSDKQRIIRALEVYHITGQPITKLQAEQPKNVPYRYTFHNYALLPDRVELHQRIEQRLSKMWDIGFLSEVESLIEKYDLDENLPSMRSVGYRQALEFLLKSDMSLKKKQEMEDKALFATRQLAKRQYTWLRSLQEIHDFKTYLTIKQAKEDLRNSYG



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]
GLY12O323[O],
GLY12C121[O],
PRO13C1124[P], 7[O],
PRO13O1521[S], 10[O], 4[P],
THR14CB1525[C], 1[S], 7[O], 2[P],
THR14O1124[P], 1[S], 6[O],
THR14N1122[P], 7[O], 1[S], 1[C],
THR14C1629[O], 2[C], 1[S], 4[P],
THR14CA19210[O], 4[C], 1[S], 4[P],
THR14CG21121[P], 4[O], 1[S], 5[C],
THR14OG11828[O], 5[C], 1[S], 4[P],
ALA15CA1724[P], 12[O], 1[S],
ALA15CB1023[P], 1[S], 6[O],
ALA15N2124[P], 13[O], 1[S], 3[C],
ALA15O826[O], 2[P],
ALA15C1224[P], 8[O],
SER16CA826[O], 2[P],
SER16C927[O], 2[P],
SER16CB826[O], 2[P],
SER16OG1122[P], 9[O],
SER16N1329[O], 4[P],
SER16O622[P], 4[O],
GLY17CA1022[P], 8[O],
GLY17N1022[P], 8[O],
GLY17C1022[P], 8[O],
GLY17O822[P], 6[O],
LYS18C826[O], 2[P],
LYS18CD1324[P], 9[O],
LYS18NZ18213[O], 1[S], 4[P],
LYS18CB13210[O], 3[P],
LYS18N1129[O], 2[P],
LYS18CG14211[O], 3[P],
LYS18CE17213[O], 4[P],
LYS18CA1028[O], 2[P],
LYS18O424[O],
THR19CA822[P], 6[O],
THR19N12210[O], 2[P],
THR19OG11624[P], 12[O],
THR19CG2222[O],
THR19CB1122[P], 9[O],
THR19C323[O],
ALA20N722[P], 5[O],
ALA20CB121[O],
ASP37CG323[O],
ASP37OD2422[O], 1[C], 1[P],
ASP37OD1423[O], 1[P],
LEU40CD2121[O],
LEU40CD1321[C], 2[O],
LEU40CG121[O],
GLY48C424[C],
GLY48O525[C],
GLY48CA222[C],
THR49CA424[C],
THR49O1122[P], 4[O], 1[S], 4[C],
THR49N323[C],
THR49CB222[C],
THR49C923[O], 4[C], 1[S], 1[P],
ALA50CB1422[P], 7[O], 1[S], 4[C],
ALA50O723[O], 1[C], 1[S], 2[P],
ALA50CA622[C], 1[S], 2[O], 1[P],
ALA50N521[O], 1[S], 3[C],
ALA50C622[O], 2[C], 1[S], 1[P],
LYS51N121[O],
VAL100CG2121[O],
GLY101C222[O],
GLY101O121[O],
GLY101CA222[O],
GLY102CA222[O],
GLY102N222[O],
ARG214CB121[C],
ARG214NE1126[O], 2[C], 1[S], 2[P],
ARG214CD621[S], 4[C], 1[O],
ARG214CZ1422[C], 1[S], 8[O], 3[P],
LEU215CD1121[C],
MET218CE323[C],
MET218CG121[C],
MET218SD323[C],
VAL246CB323[C],
VAL246CG2424[C],
VAL246CG1121[C],
VAL246O323[C],
VAL246C121[C],
THR276CB323[C],
THR276O121[C],
THR276OG1323[C],
THR276CG2424[C],
THR276CA222[C],
LEU279CG121[C],
LEU279CD2121[C],
LEU279CD1323[C],
LEU279CB121[C],
GLN283NE2222[O],
Total = 92



Download csv file of statistical distribution of contacts