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] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: UTP_A_3(2BNF) / Model_5(2BNF/A) = [7.8] Download826.762.18MAETISPRYSRILLKLSGEALSGNKDMGIDAQVLDQMSLSIAHLVGLGVQVGIVVGGGNLYRGSQLQKDGLVGRVTGDQMGMLATVMNGLAMRDALVRRNIRTRLMSALPIGTVVESYSSRDAIRHLSQGEVCVFVAGTGNPFFTTDTAACLRGIEIEANLILKATKVDGVYNKDPSKYEDAVKYDHLTFDQVLDEKLGVMDLTAICLCRDHNVPLQVFDMNKSGALLSVVMGEKEGTRVTK
Complex: UDP_B_13(2BND) / Model_21(2BND/B) = [7.5] Download519.842.57MAETISPRYSRILLKLSGEALSGNKDMGIDAQVLDQMSLSIAHLVGLGVQVGIVVGGGNLYRGSQLQKDGLVGRVTGDQMGMLATVMNGLAMRDALVRRNIRTRLMSALPIGTVVESYSSRDAIRHLSQGEVCVFVAGTGNPFFTTDTAACLRGIEIEANLILKATKVDGVYNKDPSKYEDAVKYDHLTFDQVLDEKLGVMDLTAICLCRDHNVPLQVFDMNKSGALLSVVMGEKEGTRVTK
Complex: U5P_B_10(2BNE) / Model_79(2BNE/B) = [5.9] Download650.433.12MAETISPRYSRILLKLSGEALSGNKDMGIDAQVLDQMSLSIAHLVGLGVQVGIVVGGGNLYRGSQLQKDGLVGRVTGDQMGMLATVMNGLAMRDALVRRNIRTRLMSALPIGTVVESYSSRDAIRHLSQGEVCVFVAGTGNPFFTTDTAACLRGIEIEANLILKATKVDGVYNKDPSKYEDAVKYDHLTFDQVLDEKLGVMDLTAICLCRDHNVPLQVFDMNKSGALLSVVMGEKEGTRVTK
Consensus
[pKd Mean = 7.07]		-665
(s=125)		2
(s=0)		MAETISPRYSRILLKLSGEALSGNKDMGIDAQVLDQMSLSIAHLVGLGVQVGIVVGGGNLYRGSQLQKDGLVGRVTGDQMGMLATVMNGLAMRDALVRRNIRTRLMSALPIGTVVESYSSRDAIRHLSQGEVCVFVAGTGNPFFTTDTAACLRGIEIEANLILKATKVDGVYNKDPSKYEDAVKYDHLTFDQVLDEKLGVMDLTAICLCRDHNVPLQVFDMNKSGALLSVVMGEKEGTRVTK



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]
LYS15CE15312[O], 3[P],
LYS15NZ2136[P], 15[O],
LYS15CG131[O],
LYS15CD333[O],
LEU16C434[O],
LEU16O732[P], 5[O],
SER17CA1433[P], 11[O],
SER17N732[P], 5[O],
SER17O735[O], 2[P],
SER17C1239[O], 3[P],
SER17CB14311[O], 3[P],
SER17OG1433[P], 11[O],
GLY18N1433[P], 11[O],
GLY18O232[O],
GLY18CA1038[O], 2[P],
GLY18C632[P], 4[O],
GLU19OE2332[O], 1[P],
GLU19CG431[P], 3[O],
GLU19CD232[O],
GLU19C131[O],
GLU19N937[O], 2[P],
GLU19CA331[P], 2[O],
GLU19CB433[O], 1[P],
ALA20N131[O],
VAL55C636[O],
VAL55O736[O], 1[C],
GLY56O16310[O], 4[P], 2[C],
GLY56N1534[P], 11[O],
GLY56CA27319[O], 5[P], 3[C],
GLY56C25317[O], 5[P], 3[C],
GLY57C3036[C], 5[P], 19[O],
GLY57N32321[O], 5[P], 6[C],
GLY57O2036[C], 4[P], 10[O],
GLY57CA29318[O], 5[P], 6[C],
GLY58CA2634[C], 5[P], 17[O],
GLY58C13310[O], 3[P],
GLY58N3037[C], 5[P], 18[O],
GLY58O232[O],
ASN59N434[O],
ASN59OD1232[O],
TYR61C2139[C], 12[O],
TYR61CA232[C],
TYR61O36315[C], 3[P], 18[O],
ARG62CD14310[O], 3[C], 1[P],
ARG62NE2233[C], 4[P], 15[O],
ARG62CB2231[P], 10[C], 11[O],
ARG62CZ2631[C], 6[P], 19[O],
ARG62CA29314[O], 15[C],
ARG62CG25313[O], 3[P], 9[C],
ARG62N20310[O], 10[C],
ARG62O832[C], 6[O],
ARG62C22313[C], 9[O],
GLY63C1036[O], 4[C],
GLY63N2239[O], 13[C],
GLY63CA20312[C], 8[O],
GLY63O333[O],
SER64CA333[O],
SER64CB131[O],
SER64OG232[O],
SER64N1036[O], 4[C],
ARG74O131[O],
ARG74NE431[C], 3[O],
ARG74CZ333[O],
GLY77CA333[O],
GLY77O1336[O], 7[C],
GLY77C936[C], 3[O],
ASP78CG2739[O], 12[C], 6[N],
ASP78CA3136[N], 15[C], 10[O],
ASP78C2636[N], 11[C], 9[O],
ASP78O3336[N], 18[C], 9[O],
ASP78N1236[C], 6[O],
ASP78CB2636[N], 9[O], 11[C],
ASP78OD21936[O], 9[C], 4[N],
ASP78OD133315[C], 12[O], 6[N],
GLN79CA232[O],
GLN79N1236[O], 6[C],
MET80O232[O],
MET80C531[C], 4[O],
GLY81O2939[O], 17[C], 3[N],
GLY81N1831[N], 6[O], 11[C],
GLY81CA34312[O], 19[C], 3[N],
GLY81C37313[O], 21[C], 3[N],
MET82CE2235[O], 11[C], 6[N],
MET82CA3336[N], 6[O], 21[C],
MET82CB2936[N], 17[C], 6[O],
MET82N39324[C], 9[O], 6[N],
MET82SD2936[N], 15[C], 8[O],
MET82CG3836[N], 21[C], 11[O],
MET82C633[O], 3[C],
MET82O232[O],
LEU83N232[O],
ALA84CB131[C],
THR85N232[C],
THR85OG1131[C],
THR85CA131[C],
THR85CB532[C], 3[O],
THR85CG23233[P], 15[C], 11[O], 3[N],
ALA137CA333[C],
ALA137O2035[N], 12[C], 3[O],
ALA137C1633[O], 9[C], 4[N],
GLY138C1539[C], 3[O], 3[N],
GLY138O936[C], 3[O],
GLY138N1533[N], 3[O], 9[C],
GLY138CA1634[N], 3[O], 9[C],
THR139CG21233[O], 6[C], 3[N],
THR139CB1233[N], 3[O], 6[C],
THR139OG11539[C], 3[O], 3[N],
THR139O333[O],
THR139CA1236[C], 3[O], 3[N],
THR139C1033[N], 3[O], 4[C],
THR139N1733[N], 3[O], 11[C],
GLY140C1033[N], 4[C], 3[O],
GLY140CA933[N], 3[O], 3[C],
GLY140N1333[N], 3[O], 7[C],
GLY140O131[N],
ASN141CB633[O], 3[N],
ASN141N1536[C], 6[O], 3[N],
ASN141C1936[N], 6[O], 7[C],
ASN141CA1533[N], 6[O], 6[C],
ASN141O2636[O], 14[C], 6[N],
PRO142CA1636[C], 4[O], 6[N],
PRO142CG333[O],
PRO142C1133[N], 3[O], 5[C],
PRO142CB833[C], 3[O], 2[N],
PRO142O933[O], 3[C], 3[N],
PRO142N1435[O], 6[C], 3[N],
PRO142CD532[N], 3[O],
PHE143CA933[N], 3[C], 3[O],
PHE143N1033[O], 3[C], 4[N],
PHE143C933[N], 3[C], 3[O],
PHE144CD1933[N], 3[O], 3[C],
PHE144CA2436[O], 12[C], 6[N],
PHE144N2736[N], 6[O], 15[C],
PHE144C3538[O], 21[C], 6[N],
PHE144O50319[O], 25[C], 6[N],
PHE144CB24312[C], 6[O], 6[N],
PHE144CD2333[O],
PHE144CG933[N], 3[C], 3[O],
THR145CA48315[O], 24[C], 3[P], 6[N],
THR145CB2732[N], 9[O], 3[P], 13[C],
THR145OG1434[O],
THR145N3639[O], 21[C], 6[N],
THR145O2436[O], 12[C], 6[N],
THR145CG21835[C], 3[P], 10[O],
THR145C3736[N], 10[O], 3[P], 18[C],
THR146C1134[C], 1[P], 6[O],
THR146CA3133[N], 11[C], 3[P], 14[O],
THR146CG24733[N], 19[C], 5[P], 20[O],
THR146OG13539[C], 6[P], 20[O],
THR146CB31311[C], 5[P], 15[O],
THR146N5134[P], 22[C], 19[O], 6[N],
THR146O432[C], 2[O],
ASP147OD1631[P], 5[O],
ASP147CB232[O],
ASP147CG635[O], 1[P],
ASP147CA131[O],
ASP147N836[O], 1[P], 1[C],
ASP147OD2631[P], 5[O],
THR148CG2131[O],
THR148CB333[O],
ALA149CB936[C], 3[O],
ALA149N333[O],
ALA149CA333[O],
LYS164NZ531[P], 4[O],
LYS164CE131[O],
LYS167NZ232[O],
Total = 166



Download csv file of statistical distribution of contacts