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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: FYI_A_2(3IN8) / Model_9(3IN8/A) = [8.2] Download1290.8317.36MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQMPQQPTYVQALFDFDPQEDGELGFRRGDFIHVMDNSDPNWWKGACHGQTGMFPRNYVTPVNRNV
Complex: AYI_A_3(3IMJ) / Model_7(3IMJ/A) = [7.7] Download1229.3714.76MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQMPQQPTYVQALFDFDPQEDGELGFRRGDFIHVMDNSDPNWWKGACHGQTGMFPRNYVTPVNRNV
Complex: AYQ_A_3(3IN7) / Model_8(3IN7/A) = [7.6] Download1248.2725.48MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQMPQQPTYVQALFDFDPQEDGELGFRRGDFIHVMDNSDPNWWKGACHGQTGMFPRNYVTPVNRNV
Complex: FYQ_A_3(3IMD) / Model_6(3IMD/A) = [7.1] Download1062.3419.52MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQMPQQPTYVQALFDFDPQEDGELGFRRGDFIHVMDNSDPNWWKGACHGQTGMFPRNYVTPVNRNV
Complex: YEN_A_2(3KFJ) / Model_10(3KFJ/A) = [7.0] Download1328.9019.64MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQMPQQPTYVQALFDFDPQEDGELGFRRGDFIHVMDNSDPNWWKGACHGQTGMFPRNYVTPVNRNV
Consensus
[pKd Mean = 7.52]
-1231
(s=91)
19
(s=3)
MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQMPQQPTYVQALFDFDPQEDGELGFRRGDFIHVMDNSDPNWWKGACHGQTGMFPRNYVTPVNRNV



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]
ARG67NE8655[P], 23[O], 5[N], 53[C],
ARG67CZ100527[O], 5[P], 58[C], 10[N],
ARG67CG62532[C], 2[N], 5[P], 23[O],
ARG67CD7454[N], 42[C], 23[O], 5[P],
GLU71OE21053[C], 7[O],
GLU71OE1151[O],
GLU71CG151[O],
GLU71CD252[O],
ARG86CD29517[O], 5[P], 7[C],
ARG86NE4055[P], 20[O], 15[C],
ARG86CG2555[P], 15[O], 5[C],
ARG86CZ5355[P], 22[O], 26[C],
SER88OG5355[P], 20[O], 28[C],
GLU89CD555[O],
GLU89OE1353[O],
GLU89CG16511[O], 5[P],
GLU89OE2353[O],
SER90OG5755[P], 20[O], 1[N], 31[C],
ASP94CG252[O],
ASP94OD1151[O],
ASP94OD2252[O],
SER96OG62536[C], 21[O], 5[P],
LEU97CD1652[N], 2[C], 2[O],
LEU97CD2752[O], 3[N], 2[C],
SER98OG29512[C], 12[O], 5[P],
VAL99CG2555[C],
ASP104CG251[C], 1[O],
ASP104OD2352[C], 1[O],
GLN106OE13355[O], 24[C], 4[N],
GLN106NE24758[O], 10[N], 29[C],
GLN106CD3757[N], 26[C], 4[O],
GLN106CG4155[O], 29[C], 7[N],
HIS107CG115526[O], 5[P], 74[C], 10[N],
HIS107CE148520[C], 5[P], 23[O],
HIS107CD210955[P], 26[O], 10[N], 68[C],
HIS107NE25355[P], 18[O], 29[C], 1[N],
HIS107ND181523[O], 5[P], 51[C], 2[N],
PHE108CE185513[O], 17[N], 55[C],
PHE108CZ85517[O], 17[N], 51[C],
PHE108CD2119522[O], 22[N], 75[C],
PHE108CE2104522[O], 22[N], 60[C],
PHE108CG124579[C], 22[N], 23[O],
PHE108CD1103518[O], 68[C], 17[N],
LYS109NZ103567[C], 17[N], 18[O], 1[P],
LYS109CE12452[P], 27[O], 19[N], 76[C],
LYS109CG139521[N], 80[C], 33[O], 5[P],
LYS109CD124528[O], 5[P], 72[C], 19[N],
VAL110CG1555[N],
VAL110CG21556[C], 5[N], 4[O],
LEU111CG4359[O], 20[C], 14[N],
LEU111CD24559[O], 24[C], 12[N],
LEU111CD14359[O], 19[C], 15[N],
PHE119CE11556[C], 5[N], 4[O],
PHE119CE2151[N],
PHE119CD2151[N],
PHE119CD11551[O], 5[N], 9[C],
PHE119CG555[N],
PHE119CZ555[N],
LEU120CD230515[C], 10[N], 5[O],
LEU120CD12154[O], 11[C], 6[N],
LEU120CG2454[O], 14[C], 6[N],
TRP121CE277514[O], 21[N], 42[C],
TRP121CD152513[O], 10[N], 29[C],
TRP121CE365514[O], 15[N], 36[C],
TRP121CD265515[N], 36[C], 14[O],
TRP121NE164540[C], 10[N], 14[O],
TRP121CG50514[O], 26[C], 10[N],
TRP121CZ387522[N], 47[C], 18[O],
TRP121CZ293520[O], 22[N], 51[C],
LEU131CD1252[N],
VAL140CG212512[C],
SER141OG3557[O], 4[N], 24[C],
ARG142NE1755[O], 11[C], 1[N],
ARG142CG1954[O], 1[N], 14[C],
ARG142CZ13511[C], 2[O],
ARG142CD1954[O], 13[C], 2[N],
ASN143OD11759[C], 2[N], 6[O],
ASN143CG2256[O], 14[C], 2[N],
ASN143ND22552[N], 17[C], 6[O],
GLN144CD1251[O], 9[C], 2[N],
GLN144CG151[C],
GLN144NE21553[O], 11[C], 1[N],
GLN144OE11752[N], 11[C], 4[O],
ILE146CG1252[C],
ILE146CD11952[O], 2[N], 15[C],
Total = 85



Download csv file of statistical distribution of contacts