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



Prediction Binding Site :


Binding Site Prediction
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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: UTP_D_4(1UEI) / Model_27(1UEI/B) = [10.1] Download734.250.60MTKSKPIIIGVTGGSGSGKTSVSRAIFNNFPDHSIMMLEQDSYYKDQSHLSFEERLNTNYDHPFAFDNDLLIQHVGDLLNYKAIEKPVYDYVAHTRSQATIIQEPKEVIILEGILILEDERLRDLMDIKVYVDTDDDIRIIRRIKRDMEERGRTLDSVIEQYLTVVKPMYHQFIEPTKRYADIIVPEGGENHVAIDLITTKVASFLNHK
Complex: CTP_C_3(1UDW) / Model_6(1UDW/A) = [9.7] Download891.673.77MTKSKPIIIGVTGGSGSGKTSVSRAIFNNFPDHSIMMLEQDSYYKDQSHLSFEERLNTNYDHPFAFDNDLLIQHVGDLLNYKAIEKPVYDYVAHTRSQATIIQEPKEVIILEGILILEDERLRDLMDIKVYVDTDDDIRIIRRIKRDMEERGRTLDSVIEQYLTVVKPMYHQFIEPTKRYADIIVPEGGENHVAIDLITTKVASFLNHK
Complex: CTN_D_4(1UEJ) / Model_26(1UEJ/B) = [7.2] Download365.836.19MTKSKPIIIGVTGGSGSGKTSVSRAIFNNFPDHSIMMLEQDSYYKDQSHLSFEERLNTNYDHPFAFDNDLLIQHVGDLLNYKAIEKPVYDYVAHTRSQATIIQEPKEVIILEGILILEDERLRDLMDIKVYVDTDDDIRIIRRIKRDMEERGRTLDSVIEQYLTVVKPMYHQFIEPTKRYADIIVPEGGENHVAIDLITTKVASFLNHK
Complex: C5P_B_4(3ASZ) / Model_56(3ASZ/B) = [6.6] Download420.214.86MTKSKPIIIGVTGGSGSGKTSVSRAIFNNFPDHSIMMLEQDSYYKDQSHLSFEERLNTNYDHPFAFDNDLLIQHVGDLLNYKAIEKPVYDYVAHTRSQATIIQEPKEVIILEGILILEDERLRDLMDIKVYVDTDDDIRIIRRIKRDMEERGRTLDSVIEQYLTVVKPMYHQFIEPTKRYADIIVPEGGENHVAIDLITTKVASFLNHK
Complex: ADP_B_8(1XRJ) / Model_24(1XRJ/B) = [5.4] Download1300.65-20.12MTKSKPIIIGVTGGSGSGKTSVSRAIFNNFPDHSIMMLEQDSYYKDQSHLSFEERLNTNYDHPFAFDNDLLIQHVGDLLNYKAIEKPVYDYVAHTRSQATIIQEPKEVIILEGILILEDERLRDLMDIKVYVDTDDDIRIIRRIKRDMEERGRTLDSVIEQYLTVVKPMYHQFIEPTKRYADIIVPEGGENHVAIDLITTKVASFLNHK
Consensus
[pKd Mean = 7.80]		-742
(s=340)		0
(s=9)		MTKSKPIIIGVTGGSGSGKTSVSRAIFNNFPDHSIMMLEQDSYYKDQSHLSFEERLNTNYDHPFAFDNDLLIQHVGDLLNYKAIEKPVYDYVAHTRSQATIIQEPKEVIILEGILILEDERLRDLMDIKVYVDTDDDIRIIRRIKRDMEERGRTLDSVIEQYLTVVKPMYHQFIEPTKRYADIIVPEGGENHVAIDLITTKVASFLNHK



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]
VAL11CG1777[O],
SER15OG105758[O], 4[N], 31[C], 12[P],
SER17OG58711[P], 8[C], 39[O],
LYS19CD69746[O], 11[C], 12[P],
LYS19CE74712[P], 16[C], 46[O],
LYS19CG64712[P], 8[C], 44[O],
LYS19NZ83719[C], 12[P], 52[O],
THR20OG168747[O], 9[C], 12[P],
THR20CG258740[O], 8[C], 10[P],
SER21OG4776[P], 14[C], 3[N], 24[O],
VAL22CG216712[O], 1[C], 3[P],
SER23OG676[O],
ARG24CD1171[P], 2[C], 8[O],
ARG24CZ1873[C], 2[P], 13[O],
ARG24NE1471[P], 3[C], 10[O],
ARG24CG772[C], 5[O],
MET37SD776[O], 1[C],
MET37CE573[O], 2[C],
GLU39CD3776[P], 6[C], 25[O],
GLU39CG25719[O], 3[C], 3[P],
GLU39OE24076[P], 8[C], 26[O],
GLU39OE138726[O], 5[C], 7[P],
GLN40OE1271[C], 1[O],
GLN40NE2574[O], 1[C],
ASP41CG76734[O], 4[N], 7[P], 31[C],
ASP41OD286732[C], 10[P], 4[N], 40[O],
ASP41OD16976[P], 28[C], 33[O], 2[N],
TYR44CE28173[P], 36[C], 31[O], 11[N],
TYR44CE169736[C], 22[O], 11[N],
TYR44CD26671[P], 36[C], 18[O], 11[N],
TYR44CD159712[O], 11[N], 36[C],
TYR44CG56710[O], 11[N], 35[C],
TYR44CZ78728[O], 11[N], 36[C], 3[P],
GLN47OE1171[N],
LEU50CG774[C], 2[N], 1[O],
LEU50CD11174[N], 1[O], 6[C],
LEU50CD2971[O], 3[N], 5[C],
ARG55CD171[N],
ARG55CG171[N],
LEU56CD2371[C], 2[N],
THR58OG1973[C], 5[N], 1[O],
THR58CG218710[C], 6[N], 2[O],
ASN59ND2472[C], 2[O],
ASN59CG474[O],
ASN59OD11276[C], 6[O],
TYR60CD257732[C], 14[O], 11[N],
TYR60CD159716[O], 11[N], 32[C],
TYR60CE150726[C], 11[N], 13[O],
TYR60CE248724[C], 13[O], 11[N],
TYR60CZ44711[N], 9[O], 24[C],
TYR60CG63735[C], 11[N], 17[O],
ASP61CG60722[O], 6[N], 32[C],
ASP61OD169735[C], 1[P], 7[N], 26[O],
ASP61OD262724[O], 5[N], 31[C], 2[P],
PHE66CD11072[O], 8[C],
PHE66CE144714[O], 2[N], 1[P], 27[C],
PHE66CZ5473[P], 28[C], 4[N], 19[O],
PHE66CD2575[C],
PHE66CE242726[C], 1[N], 15[O],
TYR89CG24713[C], 9[N], 2[O],
TYR89CD236711[N], 6[O], 19[C],
TYR89CZ3676[O], 11[N], 19[C],
TYR89CE126710[N], 1[O], 15[C],
TYR89CE243723[C], 11[N], 9[O],
TYR89CD120712[C], 7[N], 1[O],
ASP90OD1271[O], 1[N],
TYR91CD15971[P], 25[C], 22[O], 11[N],
TYR91CD278736[C], 3[P], 11[N], 28[O],
TYR91CE290711[N], 37[O], 6[P], 36[C],
TYR91CE17476[P], 33[C], 24[O], 11[N],
TYR91CG61711[N], 18[O], 1[P], 31[C],
TYR91CZ89735[O], 11[N], 6[P], 37[C],
HIS94CD22779[N], 5[O], 13[C],
HIS94CE13476[O], 10[N], 18[C],
HIS94NE231715[C], 11[N], 5[O],
HIS94CG32711[N], 5[O], 16[C],
HIS94ND135719[C], 6[O], 10[N],
GLU112OE162741[O], 12[P], 9[C],
GLU112OE264711[P], 10[C], 43[O],
GLU112CD61742[O], 12[P], 7[C],
GLU112CG4277[C], 9[P], 26[O],
ILE114CG280747[O], 10[P], 23[C],
ILE114CG164732[O], 2[N], 6[P], 24[C],
ILE114CD161726[C], 4[P], 27[O], 4[N],
VAL132CG12175[P], 1[C], 15[O],
VAL132CG215712[O], 2[P], 1[C],
THR134OG1877[O], 1[N],
ILE138CG2971[O], 4[N], 4[C],
ARG139CD13710[O], 2[P], 1[C],
ARG139CZ272[O],
ARG139NE676[O],
ARG139CG19714[O], 3[P], 2[C],
ILE141CG2271[N], 1[C],
ARG142NE40712[C], 5[P], 18[O], 5[N],
ARG142CD5075[N], 23[O], 6[P], 16[C],
ARG142CZ4275[P], 11[C], 21[O], 5[N],
ARG142CG31714[O], 5[N], 2[P], 10[C],
ARG143CD73728[C], 4[P], 5[N], 36[O],
ARG143NE72730[O], 8[N], 30[C], 4[P],
ARG143CG51725[O], 3[P], 23[C],
ARG143CZ84734[O], 8[N], 4[P], 38[C],
LYS145CE271[C], 1[N],
LYS145CD773[O], 1[N], 3[C],
LYS145CG371[C], 1[O], 1[N],
LYS145NZ472[N], 2[C],
ARG146CD77710[P], 20[C], 45[O], 2[N],
ARG146CZ116738[C], 12[P], 5[N], 61[O],
ARG146CG4779[P], 10[C], 27[O], 1[N],
ARG146NE100712[P], 31[C], 53[O], 4[N],
ASP147CG42716[C], 8[N], 18[O],
ASP147OD174731[O], 8[N], 3[P], 32[C],
ASP147OD251723[C], 20[O], 8[N],
GLU149OE1272[O],
GLU149CD171[O],
GLU150CD975[C], 4[O],
GLU150OE21175[C], 6[O],
GLU150CG573[C], 2[O],
GLU150OE11778[O], 8[C], 1[P],
ARG151CG39712[O], 9[N], 18[C],
ARG151NE87738[C], 6[P], 33[O], 10[N],
ARG151CZ104740[C], 7[P], 11[N], 46[O],
ARG151CD7574[P], 35[C], 11[N], 25[O],
ARG153CD2579[C], 5[O], 11[N],
ARG153CG1474[O], 5[N], 5[C],
ARG153CZ49725[C], 11[N], 13[O],
ARG153NE37711[N], 6[O], 20[C],
VAL158CG2474[O],
VAL158CG1171[O],
GLN161CG4178[N], 14[O], 19[C],
GLN161NE261711[N], 17[O], 33[C],
GLN161CD60732[C], 11[N], 17[O],
GLN161OE160717[O], 11[N], 32[C],
TYR162CD1978[O], 1[C],
TYR162CE1373[O],
TYR162CG272[O],
VAL165CG2474[O],
VAL165CG11779[C], 8[O],
VAL166CG140720[C], 1[N], 19[O],
VAL166CG246716[O], 5[N], 25[C],
MET169CG676[O],
TYR170CD1272[O],
ILE174CG1373[O],
ILE174CD11777[O], 10[C],
GLU187CG171[N],
GLU190CD1075[C], 5[N],
GLU190OE1873[N], 5[C],
GLU190OE21075[N], 5[C],
GLU190CG1075[N], 5[C],
Total = 148



Download csv file of statistical distribution of contacts