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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: ADP_B_8(3NUA) / Model_25(3NUA/B) = [6.5] Download1241.781.32MEKKELLYEGKAKKIYLTSDENLIWIEYLDQATALNGARKDQISGKGELNNQITSAIFRYLTQRGIKNHFIEQLSKTEQLAKKVQIIPLEVVIRNIAAGSFSKRLGVPEGKEFIKPIIEFYYKDDQLDDPFINEEHIYFLQLAKPEEISELKAQALAINEILTELFAKVGLVLVDFKLEFGRSNGQILLADEVTPDTCRLWDERTNEHMDKDVYRRDLGDLIPVYQEVYNRLSELTEEKERV
Complex: AMP_A_11(4O81) / Model_18(4O81/A) = [6.4] Download1504.31-5.50MEKKELLYEGKAKKIYLTSDENLIWIEYLDQATALNGARKDQISGKGELNNQITSAIFRYLTQRGIKNHFIEQLSKTEQLAKKVQIIPLEVVIRNIAAGSFSKRLGVPEGKEFIKPIIEFYYKDDQLDDPFINEEHIYFLQLAKPEEISELKAQALAINEILTELFAKVGLVLVDFKLEFGRSNGQILLADEVTPDTCRLWDERTNEHMDKDVYRRDLGDLIPVYQEVYNRLSELTEEKERV
Complex: TYD_A_2(4O7S) / Model_11(4O7S/A) = [6.3] Download1041.62-3.32MEKKELLYEGKAKKIYLTSDENLIWIEYLDQATALNGARKDQISGKGELNNQITSAIFRYLTQRGIKNHFIEQLSKTEQLAKKVQIIPLEVVIRNIAAGSFSKRLGVPEGKEFIKPIIEFYYKDDQLDDPFINEEHIYFLQLAKPEEISELKAQALAINEILTELFAKVGLVLVDFKLEFGRSNGQILLADEVTPDTCRLWDERTNEHMDKDVYRRDLGDLIPVYQEVYNRLSELTEEKERV
Complex: U5P_A_2(4O7R) / Model_10(4O7R/A) = [5.7] Download1038.00-3.95MEKKELLYEGKAKKIYLTSDENLIWIEYLDQATALNGARKDQISGKGELNNQITSAIFRYLTQRGIKNHFIEQLSKTEQLAKKVQIIPLEVVIRNIAAGSFSKRLGVPEGKEFIKPIIEFYYKDDQLDDPFINEEHIYFLQLAKPEEISELKAQALAINEILTELFAKVGLVLVDFKLEFGRSNGQILLADEVTPDTCRLWDERTNEHMDKDVYRRDLGDLIPVYQEVYNRLSELTEEKERV
Complex: C5P_A_2(4O7Y) / Model_15(4O7Y/A) = [5.7] Download987.40-2.31MEKKELLYEGKAKKIYLTSDENLIWIEYLDQATALNGARKDQISGKGELNNQITSAIFRYLTQRGIKNHFIEQLSKTEQLAKKVQIIPLEVVIRNIAAGSFSKRLGVPEGKEFIKPIIEFYYKDDQLDDPFINEEHIYFLQLAKPEEISELKAQALAINEILTELFAKVGLVLVDFKLEFGRSNGQILLADEVTPDTCRLWDERTNEHMDKDVYRRDLGDLIPVYQEVYNRLSELTEEKERV
Consensus
[pKd Mean = 6.12]		-1162
(s=191)		-2
(s=2)		MEKKELLYEGKAKKIYLTSDENLIWIEYLDQATALNGARKDQISGKGELNNQITSAIFRYLTQRGIKNHFIEQLSKTEQLAKKVQIIPLEVVIRNIAAGSFSKRLGVPEGKEFIKPIIEFYYKDDQLDDPFINEEHIYFLQLAKPEEISELKAQALAINEILTELFAKVGLVLVDFKLEFGRSNGQILLADEVTPDTCRLWDERTNEHMDKDVYRRDLGDLIPVYQEVYNRLSELTEEKERV



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]
LYS11CG472[O], 2[N],
LYS11CD1074[N], 2[O], 4[C],
LYS11CE1978[N], 2[O], 9[C],
LYS11NZ1773[O], 5[N], 9[C],
LYS13NZ472[N], 2[C],
THR33OG1974[C], 3[O], 2[N],
THR33CG2171[O],
LEU35CD2772[P], 5[O],
LEU35CG373[O],
ASN36ND2672[C], 1[N], 3[O],
ASN36CG1074[C], 1[N], 5[O],
ASN36OD11676[O], 3[N], 6[C], 1[P],
GLU90OE184723[N], 18[O], 2[P], 41[C],
GLU90OE277723[N], 15[O], 39[C],
GLU90CD72737[C], 12[O], 23[N],
GLU90CG74723[N], 14[O], 37[C],
VAL92CG1128712[N], 51[O], 7[P], 58[C],
VAL92CG214777[P], 64[C], 21[N], 55[O],
ARG94CZ10877[N], 48[O], 44[C], 9[P],
ARG94CD59721[C], 7[P], 31[O],
ARG94CG6377[P], 21[C], 35[O],
ARG94NE77742[O], 8[P], 27[C],
SER100OG83740[O], 1[N], 9[P], 33[C],
PHE101CE2171[O],
PHE101CD2573[O], 1[C], 1[P],
PHE101CG18715[O], 2[P], 1[C],
PHE101CE1272[O],
PHE101CD1876[O], 1[C], 1[P],
SER102OG979[O],
LYS103CE371[P], 2[O],
LYS103NZ574[O], 1[P],
LYS103CD272[O],
ARG104CZ771[P], 6[O],
ARG104CD171[O],
ARG104NE575[O],
GLU109OE2872[P], 6[O],
GLU109CD272[O],
GLU119CD3376[P], 7[C], 20[O],
GLU119OE150715[C], 6[P], 29[O],
GLU119OE230715[O], 1[N], 6[P], 8[C],
GLU119CG17711[O], 4[C], 2[P],
TYR121CZ8878[P], 31[C], 38[O], 11[N],
TYR121CD170727[O], 8[N], 28[C], 7[P],
TYR121CD284730[O], 13[N], 34[C], 7[P],
TYR121CE28978[P], 34[C], 11[N], 36[O],
TYR121CG7277[P], 26[C], 13[N], 26[O],
TYR121CE175730[C], 7[P], 6[N], 32[O],
LYS123CD1074[C], 2[O], 4[N],
LYS123CE1375[C], 3[O], 5[N],
LYS123NZ23710[N], 4[O], 9[C],
LYS123CG1275[C], 3[N], 4[O],
ASP125OD11074[C], 2[O], 4[N],
ASP125CG672[O], 2[N], 2[C],
ASP125OD2471[C], 1[O], 2[N],
ASP129CG36713[N], 4[O], 19[C],
ASP129OD253716[N], 6[O], 31[C],
ASP129OD12674[O], 8[N], 14[C],
PHE131CD1272[O],
LEU173CD1777[O],
VAL174CG131710[O], 21[C],
ASP175OD211077[N], 52[O], 42[C], 9[P],
ASP175CG110742[C], 9[P], 52[O], 7[N],
ASP175OD1124749[C], 9[P], 11[N], 55[O],
PHE176CG42728[C], 14[O],
PHE176CD227713[C], 14[O],
PHE176CD130714[O], 16[C],
LYS177NZ86743[C], 20[O], 23[N],
LYS177CG12971[P], 65[C], 23[N], 40[O],
LYS177CD115723[N], 29[O], 63[C],
LYS177CE108723[N], 27[O], 58[C],
GLU179OE237715[N], 5[O], 17[C],
GLU179CD2778[N], 7[O], 12[C],
GLU179OE11678[N], 2[O], 6[C],
GLU179CG26712[C], 5[O], 9[N],
ASP191OD21477[C], 1[O], 6[N],
ASP191CG772[N], 3[O], 2[C],
ASP191OD11777[N], 3[O], 7[C],
GLU192OE1872[C], 3[N], 3[O],
GLU192CD1073[O], 5[N], 2[C],
GLU192OE21275[N], 3[O], 4[C],
GLU192CG974[N], 3[O], 2[C],
THR194CG2171[N],
THR194OG1872[C], 3[N], 3[O],
ASP196CG1779[O], 6[N], 2[C],
ASP196OD11072[C], 4[N], 4[O],
ASP196OD2774[N], 1[O], 2[C],
THR197CG2105723[N], 27[O], 55[C],
THR197OG185743[C], 24[O], 18[N],
CYS198SG46721[O], 1[N], 24[C],
ARG199CD95751[O], 35[C], 9[P],
ARG199CZ11679[P], 46[C], 7[N], 54[O],
ARG199CG96735[C], 9[P], 45[O], 7[N],
ARG199NE10677[N], 54[O], 36[C], 9[P],
LEU200CG171[O],
ASP210OD22077[C], 13[O],
ASP210CG24713[O], 11[C],
ASP210OD121713[O], 8[C],
LYS211CG23711[O], 4[N], 8[C],
LYS211CD53727[C], 13[O], 13[N],
LYS211CE69736[C], 15[O], 18[N],
LYS211NZ71721[N], 14[O], 36[C],
ASP212OD173724[C], 9[P], 40[O],
ASP212OD255718[C], 4[P], 33[O],
ASP212CG46730[O], 14[C], 2[P],
ARG215NE14279[P], 62[C], 51[O], 20[N],
ARG215CG25718[O], 5[C], 2[P],
ARG215CZ15179[P], 64[C], 57[O], 21[N],
ARG215CD66735[O], 4[N], 8[P], 19[C],
ARG216CZ471[P], 3[O],
ARG216CD171[O],
ARG216NE471[P], 3[O],
Total = 111



Download csv file of statistical distribution of contacts