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 :C5_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 C5_S1
Complex: ATP_A_5(4USI) / Model_152(4USI/A) = [6.9] Download1400.4015.00MKLVTAIVKPFKLDDVREALSDIGVQGITVTEVKGFGRQKGHTELYRGAEYVVDFLPKVKIEIAISDEMVDAVIESITRVASTGKIGDGKIFLTNLEQVIRIRTGETGPDAV
Complex: ADP_A_7(4CNZ) / Model_7(4CNZ/A) = [5.9] Download804.4216.78MKLVTAIVKPFKLDDVREALSDIGVQGITVTEVKGFGRQKGHTELYRGAEYVVDFLPKVKIEIAISDEMVDAVIESITRVASTGKIGDGKIFLTNLEQVIRIRTGETGPDAV
Complex: AMP_C_9(4CO4) / Model_27(4CO4/C) = [4.0] Download978.4425.50MKLVTAIVKPFKLDDVREALSDIGVQGITVTEVKGFGRQKGHTELYRGAEYVVDFLPKVKIEIAISDEMVDAVIESITRVASTGKIGDGKIFLTNLEQVIRIRTGETGPDAV
Consensus
[pKd Mean = 5.60]
-1061
(s=250)
19
(s=4)
MKLVTAIVKPFKLDDVREALSDIGVQGITVTEVKGFGRQKGHTELYRGAEYVVDFLPKVKIEIAISDEMVDAVIESITRVASTGKIGDGKIFLTNLEQVIRIRTGETGPDAV



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]
ILE7CG231310[O], 5[N], 16[C],
ILE7CB26315[C], 6[O], 5[N],
ILE7N232[O],
ILE7CG122312[C], 6[O], 4[N],
ILE7CA733[O], 4[C],
ILE7CD11537[C], 5[O], 3[N],
ILE7C632[O], 4[C],
ILE7O1336[O], 7[C],
VAL8N332[C], 1[O],
VAL33CG2333[O],
VAL33CB131[O],
LYS34O836[O], 2[C],
LYS34C936[O], 3[C],
LYS34CA131[O],
LYS34N131[O],
GLY35O1135[C], 6[O],
GLY35CA1937[O], 12[C],
GLY35C16310[C], 6[O],
GLY35N1236[C], 6[O],
PHE36C36315[C], 2[P], 5[N], 14[O],
PHE36CA1537[O], 1[N], 7[C],
PHE36O4238[N], 12[O], 20[C], 2[P],
PHE36N2132[N], 7[O], 12[C],
PHE36CB632[O], 4[C],
GLY37N32314[C], 3[P], 2[N], 13[O],
GLY37CA38316[O], 4[N], 3[P], 15[C],
GLY37O834[O], 1[N], 2[P], 1[C],
GLY37C1935[C], 3[P], 1[N], 10[O],
ARG38N2131[N], 13[O], 3[C], 4[P],
ARG38C634[O], 2[P],
ARG38O333[O],
ARG38NE635[O], 1[P],
ARG38CA937[O], 2[P],
ARG38CZ231[P], 1[O],
ARG38CB1333[P], 10[O],
ARG38CG1139[O], 2[P],
ARG38CD936[O], 3[P],
GLN39OE11631[C], 4[P], 11[O],
GLN39CA534[O], 1[P],
GLN39N1031[C], 2[P], 7[O],
GLN39O131[O],
GLN39CB831[P], 1[C], 6[O],
GLN39C131[O],
GLN39CD932[P], 7[O],
GLN39NE2932[P], 7[O],
GLN39CG534[O], 1[P],
LEU56CG232[O],
LEU56CD1232[O],
LEU56CA131[O],
LEU56C131[O],
LEU56O434[O],
LEU56N232[O],
LEU56CB333[O],
LYS58CD2138[O], 13[C],
LYS58CG2339[O], 14[C],
LYS58CB1437[O], 7[C],
LYS58CE2931[P], 13[C], 15[O],
LYS58NZ2532[P], 11[C], 12[O],
LYS85O732[P], 5[O],
LYS85C431[P], 3[O],
ILE86C18313[O], 5[P],
ILE86O937[O], 2[P],
ILE86CB1239[O], 3[P],
ILE86CG2731[P], 6[O],
ILE86CA1533[P], 12[O],
ILE86CD11232[P], 10[O],
ILE86N631[P], 5[O],
ILE86CG115312[O], 3[P],
GLY87N2832[C], 6[P], 20[O],
GLY87C2935[C], 5[P], 19[O],
GLY87O2938[C], 4[P], 17[O],
GLY87CA32320[O], 6[P], 6[C],
ASP88N2735[P], 5[C], 17[O],
ASP88CG333[O],
ASP88O1035[O], 1[P], 4[C],
ASP88CA1233[P], 2[C], 7[O],
ASP88OD2131[O],
ASP88CB735[O], 2[P],
ASP88OD1131[O],
ASP88C19311[O], 3[P], 5[C],
GLY89N28318[O], 4[P], 6[C],
GLY89C3132[N], 16[O], 9[C], 4[P],
GLY89CA31315[O], 1[N], 4[P], 11[C],
GLY89O29318[O], 5[P], 6[C],
LYS90O131[O],
LYS90CA1632[N], 8[O], 5[C], 1[P],
LYS90C131[O],
LYS90CD41316[C], 3[P], 13[N], 9[O],
LYS90CB3439[O], 7[N], 2[P], 16[C],
LYS90CE47315[O], 10[N], 5[P], 17[C],
LYS90N2732[P], 12[C], 10[O], 3[N],
LYS90NZ4935[P], 17[C], 18[O], 9[N],
LYS90CG39311[O], 9[N], 1[P], 18[C],
PHE92CD1532[N], 3[C],
PHE92CZ31315[N], 1[O], 15[C],
PHE92CD21136[N], 5[C],
PHE92CE22831[O], 13[N], 14[C],
PHE92CE121311[C], 10[N],
Total = 98



Download csv file of statistical distribution of contacts