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 :C3_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 C3_S1
Complex: P1T_X_3(5DBH) / Model_8(5DBH/X) = [7.7] Download532.7416.97MSTDPQFPTPNNLGIAVYSNNAETIGNTPLVRINRLIKTGATVLAKVESRNPAFSVKCRIGAALIADAEKRGVLKEGMHIVEPTSGNTGIALAFVAVAKGYSITLTMPASMSLERRKVLKALGANLVLTEPAKGMKGAVDEAVRLATEQPEIYFLPQQFENPANPQIHVDTTGPEIWQATGGQVDILVAGVGTGGTITGISRYFEQVQNKPLYSVAVEPAESPIITQTKNGENITPAPHKIQGIGANFIPKNLDLDLVDEVIPVSSEEAIQWARNCAAQEGILVGISSGAALAAAAKIAERPENAGKTIVVILPDSGERYLSSVLFEGLFDE
Complex: AWH_A_3(3ZEI) / Model_31(3ZEI/A) = [6.5] Download1843.6020.39MSTDPQFPTPNNLGIAVYSNNAETIGNTPLVRINRLIKTGATVLAKVESRNPAFSVKCRIGAALIADAEKRGVLKEGMHIVEPTSGNTGIALAFVAVAKGYSITLTMPASMSLERRKVLKALGANLVLTEPAKGMKGAVDEAVRLATEQPEIYFLPQQFENPANPQIHVDTTGPEIWQATGGQVDILVAGVGTGGTITGISRYFEQVQNKPLYSVAVEPAESPIITQTKNGENITPAPHKIQGIGANFIPKNLDLDLVDEVIPVSSEEAIQWARNCAAQEGILVGISSGAALAAAAKIAERPENAGKTIVVILPDSGERYLSSVLFEGLFDE
Consensus
[pKd Mean = 7.10]		-1188
(s=655)		18
(s=1)		MSTDPQFPTPNNLGIAVYSNNAETIGNTPLVRINRLIKTGATVLAKVESRNPAFSVKCRIGAALIADAEKRGVLKEGMHIVEPTSGNTGIALAFVAVAKGYSITLTMPASMSLERRKVLKALGANLVLTEPAKGMKGAVDEAVRLATEQPEIYFLPQQFENPANPQIHVDTTGPEIWQATGGQVDILVAGVGTGGTITGISRYFEQVQNKPLYSVAVEPAESPIITQTKNGENITPAPHKIQGIGANFIPKNLDLDLVDEVIPVSSEEAIQWARNCAAQEGILVGISSGAALAAAAKIAERPENAGKTIVVILPDSGERYLSSVLFEGLFDE



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]
SER55CB825[C], 1[N], 2[O],
SER55C421[O], 3[C],
SER55OG1122[O], 2[N], 7[C],
SER55CA421[O], 3[C],
VAL56CG11922[N], 6[O], 1[P], 10[C],
VAL56CG21321[P], 7[C], 4[O], 1[N],
VAL56C925[C], 1[P], 3[O],
VAL56O322[O], 1[C],
VAL56N1027[C], 2[O], 1[N],
VAL56CB1428[C], 1[P], 4[O], 1[N],
VAL56CA1127[C], 1[N], 3[O],
LYS57CB20211[C], 1[P], 1[N], 7[O],
LYS57CE3021[P], 18[C], 9[O], 2[N],
LYS57CG26215[C], 1[P], 8[O], 2[N],
LYS57O121[O],
LYS57CD2628[O], 2[N], 15[C], 1[P],
LYS57C221[C], 1[O],
LYS57NZ29217[C], 1[P], 2[N], 9[O],
LYS57CA1421[N], 6[O], 1[P], 6[C],
LYS57N1821[P], 10[C], 2[N], 5[O],
ILE60CB222[O],
ILE60CD11325[C], 1[P], 1[N], 6[O],
ILE60CG1921[P], 4[C], 4[O],
ILE60CG2423[O], 1[P],
GLU82CG421[C], 3[O],
GLU82CD623[O], 3[C],
GLU82OE1121[O],
GLU82C222[O],
GLU82OE21124[O], 7[C],
GLU82CB222[O],
PRO83CD523[C], 2[O],
PRO83O1821[S], 4[O], 1[N], 12[C],
PRO83CB825[C], 3[O],
PRO83N523[O], 2[C],
PRO83C1329[C], 4[O],
PRO83CA724[C], 3[O],
PRO83CG927[C], 2[O],
THR84CA1721[S], 4[O], 1[N], 11[C],
THR84O1121[N], 4[O], 6[C],
THR84N1224[O], 8[C],
THR84OG11925[O], 1[N], 13[C],
THR84CB1625[O], 1[N], 10[C],
THR84CG21024[O], 6[C],
THR84C1529[C], 1[N], 5[O],
SER85CB2721[S], 3[N], 5[O], 18[C],
SER85N23215[C], 1[S], 5[O], 2[N],
SER85O2222[N], 5[O], 15[C],
SER85OG3724[N], 8[O], 1[S], 24[C],
SER85C2322[N], 5[O], 16[C],
SER85CA2025[O], 2[N], 1[S], 12[C],
GLY86N2222[N], 5[O], 15[C],
GLY86CA19212[C], 5[O], 2[N],
GLY86C2025[O], 1[N], 14[C],
GLY86O1221[N], 5[O], 6[C],
ASN87CG17211[C], 4[O], 2[N],
ASN87ND21925[O], 2[N], 12[C],
ASN87N21215[C], 5[O], 1[N],
ASN87CB2222[N], 5[O], 15[C],
ASN87C1725[O], 1[N], 11[C],
ASN87CA19213[C], 5[O], 1[N],
ASN87O1021[N], 4[O], 5[C],
ASN87OD11227[C], 2[N], 3[O],
THR88OG12621[N], 8[O], 1[P], 16[C],
THR88CA16210[C], 5[O], 1[N],
THR88CB18211[C], 1[N], 6[O],
THR88N19213[C], 5[O], 1[N],
THR88O623[C], 3[O],
THR88C1327[C], 1[N], 5[O],
THR88CG21327[C], 1[N], 5[O],
GLY89CA622[C], 4[O],
GLY89N1226[C], 5[O], 1[N],
GLY89C421[C], 3[O],
ILE90CA121[O],
ILE90CD1121[O],
ILE90CG1121[O],
ILE90N421[C], 3[O],
ILE90CB121[O],
ALA91CB121[O],
ALA91N121[O],
LEU105CD2121[O],
THR106O222[O],
MET107CB222[O],
MET107CG321[C], 2[O],
MET107SD321[C], 2[O],
PRO108CD222[O],
MET111SD222[O],
ARG115CD422[C], 2[O],
ARG115CZ925[C], 2[N], 2[O],
ARG115CG222[O],
ARG115NE925[C], 1[N], 3[O],
GLY134C322[C], 1[O],
MET135CB24217[C], 1[S], 2[N], 4[O],
MET135O1423[O], 1[S], 10[C],
MET135SD30220[C], 1[S], 3[N], 6[O],
MET135CA17212[C], 3[O], 1[N], 1[S],
MET135CE32222[C], 3[N], 6[O], 1[S],
MET135C1521[N], 2[O], 1[S], 11[C],
MET135N1027[C], 1[S], 1[N], 1[O],
MET135CG30221[C], 5[O], 3[N], 1[S],
LYS136CG1329[C], 4[O],
LYS136O121[C],
LYS136CD925[C], 4[O],
LYS136CB926[C], 3[O],
LYS136NZ523[O], 2[C],
LYS136N13210[C], 2[O], 1[S],
LYS136CE924[O], 5[C],
LYS136CA1222[O], 10[C],
LYS136C424[C],
ALA138CB121[O],
VAL139C222[C],
VAL139N626[C],
VAL139CG1928[C], 1[O],
VAL139CG21321[O], 1[S], 11[C],
VAL139CA626[C],
VAL139CB928[C], 1[O],
GLN157C222[C],
GLN157CA222[C],
GLN158CB1325[O], 8[C],
GLN158C725[C], 2[O],
GLN158N222[C],
GLN158O421[C], 1[P], 2[O],
GLN158CG21214[C], 5[O], 1[N], 1[S],
GLN158CA523[O], 2[C],
GLN158OE12821[P], 16[C], 1[S], 1[N], 9[O],
GLN158NE22721[S], 6[O], 2[N], 18[C],
GLN158CD2521[S], 2[N], 6[O], 15[C], 1[P],
PHE159CZ3623[N], 8[O], 1[S], 1[P], 23[C],
PHE159C323[C],
PHE159CD129220[C], 3[N], 5[O], 1[S],
PHE159O121[C],
PHE159CE13327[O], 3[N], 1[S], 22[C],
PHE159N822[O], 6[C],
PHE159CA625[C], 1[O],
PHE159CE23421[P], 22[C], 3[N], 7[O], 1[S],
PHE159CG2721[S], 5[O], 1[N], 20[C],
PHE159CB12210[C], 1[S], 1[O],
PHE159CD23221[P], 21[C], 6[O], 3[N], 1[S],
GLU160CD222[C],
GLU160CG121[C],
GLU160OE2222[C],
GLU160OE1323[C],
GLU160N121[C],
ASN164CG524[O], 1[P],
ASN164OD1521[P], 4[O],
ASN164CB321[P], 2[O],
ASN164O121[O],
ASN164CA121[O],
ASN164C121[O],
ASN164ND2921[P], 4[C], 4[O],
PRO165CA121[O],
PRO165N121[O],
PRO165CB121[O],
PRO165CD121[O],
HIS168ND1322[O], 1[P],
HIS168CG321[P], 2[O],
HIS168NE2624[O], 1[P], 1[C],
HIS168CB121[O],
HIS168CD2524[O], 1[P],
HIS168CE1524[O], 1[P],
ALA189CB723[O], 1[P], 3[C],
ALA189C823[O], 1[N], 1[P], 3[C],
ALA189CA623[O], 1[P], 2[C],
ALA189O623[O], 2[C], 1[P],
GLY190CA1221[N], 4[O], 6[C], 1[P],
GLY190C1321[P], 7[C], 4[O], 1[N],
GLY190O1427[C], 1[P], 4[O], 2[N],
GLY190N1025[C], 1[P], 1[N], 3[O],
VAL191O2024[O], 3[N], 12[C], 1[P],
VAL191N1321[N], 4[O], 7[C], 1[P],
VAL191CB824[O], 3[C], 1[P],
VAL191CG2624[O], 1[C], 1[P],
VAL191CA1326[C], 1[P], 2[N], 4[O],
VAL191CG1724[O], 2[C], 1[P],
VAL191C1822[N], 4[O], 1[P], 11[C],
GLY192O24215[C], 1[P], 4[O], 3[N], 1[S],
GLY192N2325[O], 3[N], 1[P], 14[C],
GLY192CA2921[S], 7[O], 3[N], 17[C], 1[P],
GLY192C2521[P], 16[C], 5[O], 2[N], 1[S],
THR193C1421[P], 8[C], 4[O], 1[N],
THR193N2727[O], 2[N], 1[S], 16[C], 1[P],
THR193O722[C], 1[P], 4[O],
THR193CG225215[C], 1[P], 1[S], 7[O], 1[N],
THR193CA20213[C], 1[P], 1[N], 5[O],
THR193CB2021[N], 6[O], 1[P], 12[C],
THR193OG11821[N], 6[O], 1[P], 10[C],
GLY194CA721[P], 2[C], 4[O],
GLY194O621[P], 1[C], 4[O],
GLY194C621[P], 1[C], 4[O],
GLY194N1424[O], 1[N], 8[C], 1[P],
GLY195C624[O], 1[C], 1[P],
GLY195O521[P], 4[O],
GLY195N821[P], 3[C], 4[O],
GLY195CA624[O], 1[P], 1[C],
THR196N821[P], 3[C], 4[O],
THR196CB1025[C], 1[P], 4[O],
THR196OG11421[P], 7[C], 4[O], 2[N],
THR196C624[O], 1[C], 1[P],
THR196O421[P], 3[O],
THR196CA722[C], 1[P], 4[O],
THR196CG2824[O], 1[P], 3[C],
ILE197CA423[O], 1[P],
ILE197CB421[P], 3[O],
ILE197N624[O], 1[C], 1[P],
ILE197CG1121[O],
ILE197CG2524[O], 1[P],
ILE197C321[P], 2[O],
THR198CB222[O],
THR198OG1222[O],
THR198CA121[O],
THR198N322[O], 1[P],
GLY199N121[O],
ILE200CD1121[O],
VAL217O321[O], 2[C],
SER222CB121[C],
SER222OG422[C], 1[N], 1[O],
ASN230OD1821[N], 2[O], 5[C],
ASN230CG925[C], 3[O], 1[N],
ASN230CB322[O], 1[C],
ASN230ND21127[C], 3[O], 1[N],
GLY231C221[O], 1[C],
GLY231O321[C], 1[N], 1[O],
PRO238C121[C],
PRO238N121[C],
PRO238CB121[C],
PRO238CA121[C],
HIS239O221[N], 1[C],
HIS239N121[C],
HIS239CD2623[C], 1[O], 2[N],
HIS239ND1322[N], 1[C],
HIS239C121[C],
HIS239CB121[C],
HIS239NE21021[O], 2[N], 1[S], 6[C],
HIS239CG322[N], 1[C],
HIS239CA121[C],
HIS239CE1825[C], 2[N], 1[O],
ILE241CA121[C],
ILE241CG2421[N], 3[C],
ILE241C922[N], 7[C],
ILE241O15212[C], 2[N], 1[O],
GLN242O21216[C], 2[O], 3[N],
GLN242C25220[C], 3[N], 2[O],
GLN242CA18214[C], 1[O], 3[N],
GLN242CG721[N], 1[O], 5[C],
GLN242N1021[O], 2[N], 7[C],
GLN242CB1221[O], 2[N], 9[C],
GLN242OE1221[O], 1[C],
GLN242CD221[C], 1[O],
GLY243O3421[S], 8[O], 4[N], 20[C], 1[P],
GLY243C3321[S], 7[O], 4[N], 20[C], 1[P],
GLY243N3021[S], 5[O], 4[N], 20[C],
GLY243CA3324[N], 7[O], 1[S], 1[P], 20[C],
ILE244CG22021[P], 12[C], 2[N], 5[O],
ILE244O24218[C], 1[S], 4[N], 1[O],
ILE244CG11021[N], 9[C],
ILE244C25218[C], 1[S], 2[O], 4[N],
ILE244CA2724[N], 4[O], 18[C], 1[P],
ILE244CD1524[C], 1[N],
ILE244N29219[C], 1[P], 4[N], 5[O],
ILE244CB2121[P], 13[C], 3[N], 4[O],
GLY245N1821[O], 4[N], 1[S], 12[C],
GLY245O15211[C], 1[O], 2[N], 1[S],
GLY245CA1127[C], 2[N], 1[O], 1[S],
GLY245C1521[S], 2[N], 1[O], 11[C],
ALA246N18213[C], 1[S], 2[O], 2[N],
ALA246CA25219[C], 1[S], 3[O], 2[N],
ALA246C2522[N], 4[O], 1[S], 18[C],
ALA246O25218[C], 2[N], 4[O], 1[S],
ALA246CB2922[N], 4[O], 1[S], 22[C],
ASN247CG21214[C], 4[O], 2[N], 1[S],
ASN247N1922[N], 4[O], 1[S], 12[C],
ASN247O1227[C], 1[N], 4[O],
ASN247CB1822[N], 4[O], 1[S], 11[C],
ASN247C1521[S], 1[N], 4[O], 9[C],
ASN247ND220213[C], 1[S], 2[N], 4[O],
ASN247CA1629[C], 2[N], 4[O], 1[S],
ASN247OD123216[C], 1[S], 4[O], 2[N],
PHE248O623[O], 3[C],
PHE248CG1821[N], 4[O], 1[S], 12[C],
PHE248CE124217[C], 1[S], 4[O], 2[N],
PHE248N1621[N], 4[O], 1[S], 10[C],
PHE248CA1224[O], 8[C],
PHE248C623[C], 3[O],
PHE248CD122215[C], 1[S], 2[N], 4[O],
PHE248CE216212[C], 3[O], 1[S],
PHE248CD215211[C], 1[S], 3[O],
PHE248CZ2322[N], 4[O], 1[S], 16[C],
PHE248CB14210[C], 4[O],
ILE249CA121[O],
ILE249O221[O], 1[C],
ILE249N421[C], 3[O],
ILE249C121[O],
PRO250CG421[P], 1[C], 2[O],
PRO250N121[O],
PRO250CB222[O],
PRO250CA221[O], 1[C],
PRO250CD121[O],
ASN252ND2121[O],
ASN252C421[P], 3[O],
ASN252O421[P], 3[O],
ASN252CB421[P], 3[O],
ASN252CA121[O],
LEU253CA121[O],
LEU253CD1121[O],
LEU253CB121[O],
LEU253CG121[O],
LEU253N121[O],
GLY285O221[C], 1[N],
GLY285C321[N], 2[C],
GLY285N121[C],
GLY285CA321[N], 2[C],
ILE286CG1121[C],
ILE286N322[C], 1[N],
ILE286CA322[C], 1[N],
ILE286C421[N], 3[C],
ILE286CB221[C], 1[N],
ILE286O221[N], 1[C],
SER287CA927[C], 1[N], 1[O],
SER287C625[C], 1[N],
SER287OG1222[O], 2[N], 8[C],
SER287CB1222[O], 2[N], 8[C],
SER287O524[C], 1[N],
SER287N721[N], 1[O], 5[C],
SER288CB321[N], 2[C],
SER288OG421[N], 3[C],
SER288C121[N],
SER288N621[N], 5[C],
SER288CA423[C], 1[N],
ALA291CB221[N], 1[C],
ILE312C221[C], 1[N],
ILE312O221[N], 1[C],
ILE312CG2824[C], 1[P], 2[O], 1[N],
ILE312CB421[O], 1[N], 2[C],
LEU313O423[C], 1[N],
LEU313CA421[N], 3[C],
LEU313C625[C], 1[N],
LEU313N221[C], 1[N],
PRO314CG1621[P], 8[C], 2[N], 5[O],
PRO314CD1027[C], 1[N], 2[O],
PRO314CB1625[O], 2[N], 8[C], 1[P],
PRO314O1121[N], 2[O], 8[C],
PRO314C1122[O], 1[N], 8[C],
PRO314CA1122[O], 1[N], 8[C],
PRO314N1027[C], 2[O], 1[N],
ASP315C322[C], 1[N],
ASP315OD2721[N], 2[O], 4[C],
ASP315CA725[C], 1[O], 1[N],
ASP315CG621[O], 1[N], 4[C],
ASP315N821[O], 1[N], 6[C],
ASP315O322[C], 1[N],
ASP315CB821[N], 1[O], 6[C],
ASP315OD1423[C], 1[O],
SER316N121[C],
SER316O121[C],
ARG319CG121[C],
ARG319CD221[O], 1[C],
TYR320CE1521[O], 1[N], 3[C],
TYR320CZ521[N], 1[O], 3[C],
TYR320CG121[C],
TYR320CE2521[O], 1[N], 3[C],
TYR320CD1121[C],
TYR320CD2121[C],
Total = 361



Download csv file of statistical distribution of contacts