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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: NDP_A_5(2JAH) / Model_8(2JAH/A) = [14.1] Download1115.1020.27MAKNVVITGATSGIGEAIARAYLEQGEDVVLTGRRIDRLEILKSEFAVSFPNQTVWTFPLDVTDMVMVKTVCSDILETIGRIDILVNNAGLALDLAPYQDYEELDMLTMLDTNVKGLMAVTHCFLPAMIKVNQGHIINMGSTAGIYAYAGAAVYSATKAAVKTFSDGLRIDTIATDIKVTTIQPGIVETDFSTVRFHGDKERAASVYQGIEALQAQDIADTVVYVTSQPRRVQITDMTIMANQQATGFMIHKK
Complex: NAP_D_8(3RKU) / Model_26(3RKU/D) = [13.4] Download1159.5623.21MAKNVVITGATSGIGEAIARAYLEQGEDVVLTGRRIDRLEILKSEFAVSFPNQTVWTFPLDVTDMVMVKTVCSDILETIGRIDILVNNAGLALDLAPYQDYEELDMLTMLDTNVKGLMAVTHCFLPAMIKVNQGHIINMGSTAGIYAYAGAAVYSATKAAVKTFSDGLRIDTIATDIKVTTIQPGIVETDFSTVRFHGDKERAASVYQGIEALQAQDIADTVVYVTSQPRRVQITDMTIMANQQATGFMIHKK
Consensus
[pKd Mean = 13.75]
-1137
(s=22)
21
(s=1)
MAKNVVITGATSGIGEAIARAYLEQGEDVVLTGRRIDRLEILKSEFAVSFPNQTVWTFPLDVTDMVMVKTVCSDILETIGRIDILVNNAGLALDLAPYQDYEELDMLTMLDTNVKGLMAVTHCFLPAMIKVNQGHIINMGSTAGIYAYAGAAVYSATKAAVKTFSDGLRIDTIATDIKVTTIQPGIVETDFSTVRFHGDKERAASVYQGIEALQAQDIADTVVYVTSQPRRVQITDMTIMANQQATGFMIHKK



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]
THR8CG2824[C], 4[N],
THR8OG125215[C], 6[N], 4[O],
THR11CG231212[O], 2[P], 4[N], 13[C],
THR11OG14624[P], 6[N], 18[O], 18[C],
SER12OG4926[P], 2[N], 26[O], 15[C],
ILE14CG235217[C], 13[O], 3[N], 2[P],
ILE14CD152224[C], 4[P], 4[N], 20[O],
ILE14CG150224[C], 4[P], 4[N], 18[O],
GLU16OE1621[C], 5[O],
GLU16CG222[O],
GLU16CD121[O],
ILE18CD1824[O], 4[C],
THR32CG2321[N], 2[C],
THR32OG11024[N], 6[C],
ARG34CZ43219[C], 2[P], 10[N], 12[O],
ARG34CG38210[N], 2[P], 10[O], 16[C],
ARG34CD38210[N], 2[P], 10[O], 16[C],
ARG34NE4222[P], 10[N], 12[O], 18[C],
ARG35CG1825[C], 10[O], 2[P], 1[N],
ARG35CZ38218[O], 4[P], 2[N], 14[C],
ARG35NE3824[N], 3[P], 17[O], 14[C],
ARG35CD19210[O], 2[P], 1[N], 6[C],
ARG38CG1028[O], 2[P],
ARG38NE222[O],
ARG38CD222[O],
LEU39CG1028[O], 2[P],
LEU39CD21221[C], 1[N], 2[P], 8[O],
LEU39CD11022[P], 1[N], 7[O],
PHE58CE2221[C], 1[N],
PHE58CD2121[C],
LEU60CD1623[C], 3[N],
LEU60CG1226[N], 6[C],
LEU60CD2824[C], 4[N],
ASP61OD21728[N], 1[O], 8[C],
ASP61OD122210[C], 10[N], 2[O],
ASP61CG22210[C], 10[N], 2[O],
VAL62CG226212[C], 10[N], 4[O],
VAL62CG125212[C], 10[N], 3[O],
THR63CG21226[C], 6[N],
THR63OG11527[N], 8[C],
MET67CG121[N],
VAL68CG2121[N],
ASN88CG52222[C], 4[P], 4[N], 22[O],
ASN88OD15624[P], 4[N], 24[O], 24[C],
ASN88ND254223[O], 4[P], 3[N], 24[C],
LEU91CG44214[O], 2[P], 8[N], 20[C],
LEU91CD12226[N], 1[P], 5[O], 10[C],
LEU91CD244210[N], 2[P], 13[O], 19[C],
THR108CG21024[N], 6[C],
THR112OG12321[O], 10[N], 12[C],
THR112CG236210[N], 6[O], 20[C],
ASN113OD128215[C], 8[O], 5[N],
ASN113ND21227[C], 1[N], 4[O],
ASN113CG1321[N], 4[O], 8[C],
LEU117CD1222[O],
VAL120CG2121[C],
MET139SD28216[C], 9[O], 2[N], 1[P],
MET139CE39213[O], 3[N], 2[P], 21[C],
MET139CG28215[C], 2[N], 1[P], 10[O],
SER141OG29218[C], 7[O], 4[N],
THR142CG2222[C],
THR142OG1821[O], 7[C],
TYR154CG1229[C], 2[O], 1[N],
TYR154CE229218[C], 3[N], 8[O],
TYR154CZ35220[C], 4[N], 11[O],
TYR154CE131220[C], 8[O], 3[N],
TYR154CD12022[N], 4[O], 14[C],
TYR154CD21822[N], 2[O], 14[C],
THR157OG1323[O],
LYS158CG1925[O], 2[N], 12[C],
LYS158CD2326[O], 2[N], 15[C],
LYS158CE30220[C], 2[N], 8[O],
LYS158NZ30220[C], 2[N], 8[O],
VAL161CG1121[O],
VAL161CG2323[O],
ILE182CG2721[N], 1[O], 5[C],
GLN183CD222[C],
GLN183CG424[C],
GLN183NE2222[C],
GLN183OE1222[C],
PRO184CD3324[N], 8[O], 21[C],
PRO184CG38222[C], 4[N], 12[O],
ILE186CG11122[O], 2[N], 7[C],
ILE186CD11228[C], 2[O], 2[N],
ILE186CG21026[C], 2[N], 2[O],
VAL187CG13224[N], 2[P], 13[O], 13[C],
VAL187CG232217[C], 9[O], 4[N], 2[P],
GLU188CG222[N],
THR189OG150224[C], 18[O], 4[N], 4[P],
THR189CG244218[C], 4[P], 4[N], 18[O],
ASP190OD229217[O], 4[P], 8[C],
ASP190CG2424[P], 14[O], 6[C],
ASP190OD11022[P], 8[O],
PHE191CD253224[C], 21[O], 4[P], 4[N],
PHE191CZ46222[C], 16[O], 4[N], 4[P],
PHE191CE249219[O], 4[P], 4[N], 22[C],
PHE191CE149223[C], 18[O], 4[P], 4[N],
PHE191CD153221[O], 4[P], 4[N], 24[C],
PHE191CG54222[O], 4[N], 4[P], 24[C],
SER192OG722[N], 3[O], 2[C],
THR193CG2222[O],
THR193OG1621[P], 5[O],
VAL194CG22226[C], 4[P], 2[N], 10[O],
VAL194CG11926[C], 1[N], 2[P], 10[O],
VAL206CG1321[C], 1[N], 1[O],
TYR207CE1521[N], 2[O], 2[C],
TYR207CE2824[C], 2[O], 2[N],
TYR207CD1421[C], 2[O], 1[N],
TYR207CZ723[C], 3[O], 1[N],
TYR207CD2421[C], 2[O], 1[N],
TYR207CG222[O],
LEU213CD1927[C], 2[O],
LEU213CG321[C], 2[O],
ILE218CD11823[O], 3[N], 12[C],
ILE218CG22322[N], 5[O], 16[C],
ILE218CG126214[C], 4[N], 8[O],
ILE239CG2323[C],
GLN244CD121[O],
GLN244NE2121[O],
GLN244OE1221[O], 1[C],
Total = 120



Download csv file of statistical distribution of contacts