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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: AN2_A_3(4U7O) / Model_4(4U7O/A) = [9.1] Download953.1417.87MKLKSYILVGYIISTLLTILVVFWAVQKMLIAKGEIYFLLGMTIVASLVGAGISLFLLLPVFTSLGKLKEHAKRVAAKDFPSNLEVQGPVEFQQLGQTFNEMSHDLQVSFDSLEESEREKGLMIAQLSHDIKTPITSIQATVEGILDGIIKESEQAHYLATIGRQTERLNKLVEELNFLTLNTARNQVETTSKDSIFLDKLLIECMSEFQFLIEQERRDVHLQVIPESARIEGDYAKLSRILVNLVDNAFKYSAPGTKLEVVAKLEKDQLSISVTDEGQGIAPEDLENIFKRLYRVETSRNMKTGGHGLGLAIARELAHQLGGEITVSSQYGLGSTFTLVLNLSGSENKA
Complex: ATP_A_4(3SL2) / Model_13(3SL2/A) = [7.8] Download1008.6721.82MKLKSYILVGYIISTLLTILVVFWAVQKMLIAKGEIYFLLGMTIVASLVGAGISLFLLLPVFTSLGKLKEHAKRVAAKDFPSNLEVQGPVEFQQLGQTFNEMSHDLQVSFDSLEESEREKGLMIAQLSHDIKTPITSIQATVEGILDGIIKESEQAHYLATIGRQTERLNKLVEELNFLTLNTARNQVETTSKDSIFLDKLLIECMSEFQFLIEQERRDVHLQVIPESARIEGDYAKLSRILVNLVDNAFKYSAPGTKLEVVAKLEKDQLSISVTDEGQGIAPEDLENIFKRLYRVETSRNMKTGGHGLGLAIARELAHQLGGEITVSSQYGLGSTFTLVLNLSGSENKA
Consensus
[pKd Mean = 8.45]		-980
(s=27)		19
(s=2)		MKLKSYILVGYIISTLLTILVVFWAVQKMLIAKGEIYFLLGMTIVASLVGAGISLFLLLPVFTSLGKLKEHAKRVAAKDFPSNLEVQGPVEFQQLGQTFNEMSHDLQVSFDSLEESEREKGLMIAQLSHDIKTPITSIQATVEGILDGIIKESEQAHYLATIGRQTERLNKLVEELNFLTLNTARNQVETTSKDSIFLDKLLIECMSEFQFLIEQERRDVHLQVIPESARIEGDYAKLSRILVNLVDNAFKYSAPGTKLEVVAKLEKDQLSISVTDEGQGIAPEDLENIFKRLYRVETSRNMKTGGHGLGLAIARELAHQLGGEITVSSQYGLGSTFTLVLNLSGSENKA



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]
ARG168NE121[O],
ARG168CZ121[O],
GLU175CG121[O],
GLU175OE1621[N], 4[O], 1[P],
GLU175CD521[N], 3[O], 1[P],
GLU175OE2822[P], 5[O], 1[N],
ASN244CG1922[N], 2[C], 11[O], 4[P],
ASN244OD11629[O], 2[C], 2[N], 3[P],
ASN244ND22122[N], 4[C], 11[O], 4[P],
LEU245CD21122[O], 4[N], 5[C],
LEU245CG522[O], 3[N],
ASP247CG423[O], 1[N],
ASP247OD2621[N], 4[O], 1[P],
ASN248OD158211[N], 20[C], 22[O], 5[P],
ASN248ND25825[P], 22[O], 20[C], 11[N],
ASN248CG5825[P], 11[N], 20[C], 22[O],
LYS251CD3324[P], 13[O], 11[C], 5[N],
LYS251CG2129[C], 5[N], 6[O], 1[P],
LYS251CE2221[N], 4[C], 13[O], 4[P],
LYS251NZ3424[P], 15[O], 11[C], 4[N],
TYR252CE25525[P], 19[O], 20[C], 11[N],
TYR252CG3829[O], 10[N], 18[C], 1[P],
TYR252CZ5525[P], 19[O], 20[C], 11[N],
TYR252CD13821[P], 9[O], 18[C], 10[N],
TYR252CE145213[O], 10[N], 20[C], 2[P],
TYR252CD24923[P], 15[O], 20[C], 11[N],
SER253OG423[N], 1[C],
LEU259CD2121[N],
VAL274CG1222[N],
ASP276OD11628[N], 8[C],
ASP276OD220210[N], 10[C],
ASP276CG1628[C], 8[N],
GLN279CD422[N], 2[C],
GLN279NE2121[C],
GLN279OE1825[C], 2[N], 1[O],
GLN279CG523[C], 2[N],
ILE281CG13324[O], 10[N], 19[C],
ILE281CG23024[O], 8[N], 18[C],
ILE281CD136220[C], 10[N], 6[O],
ASP285OD2222[O],
ASP285CG222[O],
LEU286CD2121[N],
ILE289CG135218[C], 6[N], 9[O], 2[P],
ILE289CG240220[C], 8[N], 10[O], 2[P],
ILE289CD141220[C], 10[N], 9[O], 2[P],
PHE290CD11224[C], 6[O], 2[P],
PHE290CG722[C], 5[O],
PHE290CZ321[N], 2[C],
PHE290CE11026[O], 2[N], 2[C],
LEU293CD2121[O],
TYR294CE11627[O], 1[N], 8[C],
TYR294CG2121[P], 10[O], 10[C],
TYR294CD121210[O], 1[N], 9[C], 1[P],
TYR294CZ1626[O], 10[C],
TYR294CE21726[O], 2[N], 9[C],
TYR294CD21821[P], 8[O], 1[N], 8[C],
ARG295CZ1522[P], 1[N], 3[C], 9[O],
ARG295CD3525[P], 1[N], 9[C], 20[O],
ARG295NE2924[P], 8[C], 1[N], 16[O],
ARG295CG3925[P], 22[O], 10[C], 2[N],
VAL296CG122212[C], 4[N], 6[O],
VAL296CG233218[C], 7[N], 8[O],
GLU297OE1723[C], 1[N], 3[O],
GLU297OE21022[O], 3[N], 5[C],
GLU297CD1126[C], 2[N], 3[O],
GLU297CG1224[O], 2[N], 6[C],
HIS307ND1826[O], 2[P],
HIS307CG14210[O], 1[N], 3[P],
HIS307NE2822[P], 6[O],
HIS307CE1621[P], 5[O],
HIS307CD21423[P], 10[O], 1[N],
LEU309CD2625[O], 1[P],
LEU309CG1525[P], 10[O],
LEU309CD1621[P], 5[O],
LEU311CG4927[N], 18[C], 19[O], 5[P],
LEU311CD15424[P], 19[O], 20[C], 11[N],
LEU311CD24027[N], 16[C], 13[O], 4[P],
ILE313CD1621[P], 5[O],
ILE313CG1323[O],
VAL327CG21921[O], 10[C], 8[N],
VAL327CG11827[N], 9[C], 2[O],
SER329OG1628[N], 8[C],
SER335OG23212[C], 10[N], 1[O],
PHE337CE23822[P], 7[O], 10[N], 19[C],
PHE337CD22129[N], 9[C], 3[O],
PHE337CZ4022[P], 8[O], 10[N], 20[C],
PHE337CG1628[N], 8[C],
PHE337CE132217[C], 10[N], 5[O],
PHE337CD123212[C], 10[N], 1[O],
Total = 89



Download csv file of statistical distribution of contacts