Binding Site Information :
Doc...
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: 5AD_A_16(5HR7) / Model_12(5HR7/A) = [4.9] Download609.6220.74MKPSIHSLAHQTMQEWVLEQGEKKFRADQIWEWLYRKRVQSFEEMTNLSKDLIAKLNDQFVVNPLKQRIVQESADGTVKYLFELPDGMLIETVLMRQHYGLSVCVTTQVDCNIGCTFCASDLIKKQRDLNNGEIVAQIMLVQKYFAERGQDERVSHIVVMGIGEPFDNYNNVLNFVCTINDDKGMAIGARHITVSTSGLAHKIRNFADEGVQVNLAVSLHAPNNELRSSIMKINRAFPIEKLFAAIEYYIETTNRRVTFEYIMLNEVNDSVEQALELAELLKNIKKLSYVNLIPYNPVSEHDQYSRSPKERVLAFYDTLKKKGGNCVVRQEYGTDIDAACGQLRSNTMKRDRQKAVAEVNP
Complex: SF4_A_15(5HR7) / Model_12(5HR7/A) = [3.3] Download208.8014.33MKPSIHSLAHQTMQEWVLEQGEKKFRADQIWEWLYRKRVQSFEEMTNLSKDLIAKLNDQFVVNPLKQRIVQESADGTVKYLFELPDGMLIETVLMRQHYGLSVCVTTQVDCNIGCTFCASDLIKKQRDLNNGEIVAQIMLVQKYFAERGQDERVSHIVVMGIGEPFDNYNNVLNFVCTINDDKGMAIGARHITVSTSGLAHKIRNFADEGVQVNLAVSLHAPNNELRSSIMKINRAFPIEKLFAAIEYYIETTNRRVTFEYIMLNEVNDSVEQALELAELLKNIKKLSYVNLIPYNPVSEHDQYSRSPKERVLAFYDTLKKKGGNCVVRQEYGTDIDAACGQLRSNTMKRDRQKAVAEVNP
Consensus
[pKd Mean = 4.10]		-409
(s=200)		17
(s=3)		MKPSIHSLAHQTMQEWVLEQGEKKFRADQIWEWLYRKRVQSFEEMTNLSKDLIAKLNDQFVVNPLKQRIVQESADGTVKYLFELPDGMLIETVLMRQHYGLSVCVTTQVDCNIGCTFCASDLIKKQRDLNNGEIVAQIMLVQKYFAERGQDERVSHIVVMGIGEPFDNYNNVLNFVCTINDDKGMAIGARHITVSTSGLAHKIRNFADEGVQVNLAVSLHAPNNELRSSIMKINRAFPIEKLFAAIEYYIETTNRRVTFEYIMLNEVNDSVEQALELAELLKNIKKLSYVNLIPYNPVSEHDQYSRSPKERVLAFYDTLKKKGGNCVVRQEYGTDIDAACGQLRSNTMKRDRQKAVAEVNP



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]
CYS104SG121[C],
THR107OG1322[F], 1[S],
GLN108CG121[F],
GLN108CD322[S], 1[F],
GLN108OE1522[F], 3[S],
GLN108NE2121[F],
CYS111SG824[S], 4[F],
ASN112OD1523[S], 2[F],
ASN112CG221[S], 1[F],
ILE113CG1824[F], 4[S],
ILE113CD1623[F], 3[S],
ILE113CG2824[F], 4[S],
CYS115SG1521[O], 3[F], 2[N], 4[S], 4[C],
PHE117CG1822[O], 1[F], 7[C], 2[S], 5[N],
PHE117CD12229[C], 2[S], 5[N], 3[O], 2[F],
PHE117CE12525[N], 4[S], 10[C], 3[O], 2[F],
PHE117CD21727[C], 2[S], 5[N], 1[O], 1[F],
PHE117CZ2325[N], 3[S], 9[C], 2[F], 3[O],
PHE117CE21921[F], 2[O], 8[C], 2[S], 5[N],
CYS118SG2322[O], 3[F], 5[N], 4[S], 8[C],
SER120OG1021[C], 4[S], 1[N], 4[F],
ASP121OD21123[C], 2[S], 2[N], 1[O], 2[F],
ASP121CG923[F], 1[N], 4[S], 1[C],
ASP121OD1921[C], 4[S], 1[N], 3[F],
VAL158CG2121[C],
MET160CG722[O], 5[C],
MET160SD725[C], 2[O],
MET160CE522[O], 3[C],
ILE162CG2422[F], 2[S],
ILE162CG1221[S], 1[F],
GLU164CG623[F], 3[S],
GLU164OE2923[F], 1[O], 4[S],
GLU164OE1322[F], 1[S],
GLU164CD723[F], 4[S],
PRO165CD422[F], 2[S],
PRO165CG221[S], 1[F],
ASP167OD2221[F], 1[S],
SER195OG1225[C], 2[S], 1[N], 3[O],
THR196OG1221[S], 1[F],
SER197OG1523[F], 2[O], 4[S], 5[C],
VAL217CG1121[O],
SER218OG1827[C], 3[S], 2[N], 2[F], 3[O],
HIS220CD21723[N], 2[S], 7[C], 1[F], 3[O],
HIS220CG1423[O], 3[N], 1[S], 7[C],
HIS220CE12024[N], 1[S], 10[C], 3[O], 1[F],
HIS220ND11623[N], 1[S], 9[C], 3[O],
HIS220NE22122[F], 3[O], 10[C], 2[S], 3[N],
MET231CE1021[F], 2[O], 3[S], 3[C],
MET231SD823[C], 2[S], 2[O],
MET231CG621[O], 3[S], 1[C],
ILE233CD1121[S],
ILE233CG2221[S], 1[F],
GLU260CD923[O], 1[N], 5[C],
GLU260OE21025[C], 1[N], 3[O],
GLU260OE11123[O], 2[N], 6[C],
GLU260CG921[N], 5[C], 3[O],
ILE262CD11823[O], 5[N], 10[C],
ILE262CG11923[O], 5[N], 1[S], 10[C],
ILE262CG21723[O], 5[N], 9[C],
LEU264CD2824[N], 4[C],
LEU264CG422[C], 2[N],
ASN291OD1221[O], 1[C],
ILE293CG21825[N], 10[C], 3[O],
ILE293CG116210[C], 3[N], 3[O],
ILE293CD11723[O], 4[N], 10[C],
PRO294CG121[C],
PRO294CD321[C], 2[N],
TYR295CG1025[C], 5[N],
TYR295CZ1025[N], 5[C],
TYR295CE2824[C], 4[N],
TYR295CD11126[C], 5[N],
TYR295CD2824[N], 4[C],
TYR295CE11126[C], 5[N],
ASN296ND21325[N], 7[C], 1[O],
ASN296OD1723[N], 4[C],
ASN296CG1125[C], 5[N], 1[O],
PRO297CD422[N], 2[C],
PRO297CG222[N],
VAL298CG2121[N],
VAL298CG1522[C], 3[N],
HIS301CD2121[N],
HIS301CG221[C], 1[N],
HIS301CE1522[C], 3[N],
HIS301ND1523[N], 2[C],
HIS301NE2422[N], 2[C],
TYR304CD2121[N],
ARG306CZ221[C], 1[N],
ARG306NE221[C], 1[N],
ARG329NE825[C], 1[N], 2[O],
ARG329CG321[C], 1[N], 1[O],
ARG329CD926[C], 1[N], 2[O],
ARG329CZ1122[O], 2[N], 7[C],
GLU331CG121[C],
THR334OG1121[N],
GLN342NE2422[C], 2[N],
GLN342OE1422[C], 2[N],
GLN342CD523[C], 2[N],
GLN342CG824[C], 4[N],
Total = 98



Download csv file of statistical distribution of contacts