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_10(3IN8/A) = [8.2] Download1619.7515.70MESVALYSFQATESDELAFNKGDTLKILNMEDDQNWYKAELRGAEGFVPKNYIRVKPHPWYSGRISRQLAEETLMKRNHLGAFLIRESESSPGEFSVSVNYGDQVQHFKVLREASGKYFLWEEKFNSLNELVDFYRTTTIAKRRQIFLCDEQPLIKPSRACFAQAQFDFSAQDPSQLSLRRGDIVEVVEREDPHWWRGRAGGRLGFFPRSYVQPVHL
Complex: AYI_A_3(3IMJ) / Model_8(3IMJ/A) = [7.7] Download1467.8815.67MESVALYSFQATESDELAFNKGDTLKILNMEDDQNWYKAELRGAEGFVPKNYIRVKPHPWYSGRISRQLAEETLMKRNHLGAFLIRESESSPGEFSVSVNYGDQVQHFKVLREASGKYFLWEEKFNSLNELVDFYRTTTIAKRRQIFLCDEQPLIKPSRACFAQAQFDFSAQDPSQLSLRRGDIVEVVEREDPHWWRGRAGGRLGFFPRSYVQPVHL
Complex: AYQ_A_3(3IN7) / Model_9(3IN7/A) = [7.5] Download1871.4419.33MESVALYSFQATESDELAFNKGDTLKILNMEDDQNWYKAELRGAEGFVPKNYIRVKPHPWYSGRISRQLAEETLMKRNHLGAFLIRESESSPGEFSVSVNYGDQVQHFKVLREASGKYFLWEEKFNSLNELVDFYRTTTIAKRRQIFLCDEQPLIKPSRACFAQAQFDFSAQDPSQLSLRRGDIVEVVEREDPHWWRGRAGGRLGFFPRSYVQPVHL
Complex: FYQ_A_3(3IMD) / Model_7(3IMD/A) = [7.1] Download1889.3415.70MESVALYSFQATESDELAFNKGDTLKILNMEDDQNWYKAELRGAEGFVPKNYIRVKPHPWYSGRISRQLAEETLMKRNHLGAFLIRESESSPGEFSVSVNYGDQVQHFKVLREASGKYFLWEEKFNSLNELVDFYRTTTIAKRRQIFLCDEQPLIKPSRACFAQAQFDFSAQDPSQLSLRRGDIVEVVEREDPHWWRGRAGGRLGFFPRSYVQPVHL
Complex: YEN_A_2(3KFJ) / Model_11(3KFJ/A) = [7.0] Download1552.6222.00MESVALYSFQATESDELAFNKGDTLKILNMEDDQNWYKAELRGAEGFVPKNYIRVKPHPWYSGRISRQLAEETLMKRNHLGAFLIRESESSPGEFSVSVNYGDQVQHFKVLREASGKYFLWEEKFNSLNELVDFYRTTTIAKRRQIFLCDEQPLIKPSRACFAQAQFDFSAQDPSQLSLRRGDIVEVVEREDPHWWRGRAGGRLGFFPRSYVQPVHL
Consensus
[pKd Mean = 7.50]
-1680
(s=170)
17
(s=2)
MESVALYSFQATESDELAFNKGDTLKILNMEDDQNWYKAELRGAEGFVPKNYIRVKPHPWYSGRISRQLAEETLMKRNHLGAFLIRESESSPGEFSVSVNYGDQVQHFKVLREASGKYFLWEEKFNSLNELVDFYRTTTIAKRRQIFLCDEQPLIKPSRACFAQAQFDFSAQDPSQLSLRRGDIVEVVEREDPHWWRGRAGGRLGFFPRSYVQPVHL



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]
ARG67CG62532[C], 23[O], 5[P], 2[N],
ARG67CZ100527[O], 58[C], 10[N], 5[P],
ARG67CD7454[N], 5[P], 23[O], 42[C],
ARG67NE86523[O], 53[C], 5[N], 5[P],
GLU71CD252[O],
GLU71CG151[O],
GLU71OE21057[O], 3[C],
GLU71OE1151[O],
ARG86CZ5355[P], 22[O], 26[C],
ARG86CD29517[O], 7[C], 5[P],
ARG86CG2555[P], 5[C], 15[O],
ARG86NE40520[O], 15[C], 5[P],
SER88OG53520[O], 28[C], 5[P],
GLU89OE1353[O],
GLU89CG16511[O], 5[P],
GLU89OE2353[O],
GLU89CD555[O],
SER90OG57531[C], 20[O], 5[P], 1[N],
SER91OG3955[P], 16[C], 18[O],
GLU94CG353[O],
GLU94CD252[O],
GLU94OE12153[P], 7[O], 11[C],
SER96OG62521[O], 36[C], 5[P],
VAL97CG2855[N], 3[O],
SER98OG29512[C], 12[O], 5[P],
VAL99CG2555[C],
GLN104NE2151[O],
GLN104OE1853[O], 4[C], 1[N],
GLN104CD352[O], 1[C],
GLN106OE133524[C], 5[O], 4[N],
GLN106CD3757[N], 26[C], 4[O],
GLN106CG4157[N], 5[O], 29[C],
GLN106NE247529[C], 8[O], 10[N],
HIS107ND181551[C], 23[O], 5[P], 2[N],
HIS107CD210955[P], 10[N], 68[C], 26[O],
HIS107NE253518[O], 29[C], 1[N], 5[P],
HIS107CE148520[C], 23[O], 5[P],
HIS107CG115574[C], 26[O], 5[P], 10[N],
PHE108CD1103517[N], 68[C], 18[O],
PHE108CD2119522[N], 22[O], 75[C],
PHE108CZ85517[N], 17[O], 51[C],
PHE108CE185517[N], 55[C], 13[O],
PHE108CE2104560[C], 22[O], 22[N],
PHE108CG124522[N], 79[C], 23[O],
LYS109CG139533[O], 80[C], 21[N], 5[P],
LYS109CE12452[P], 19[N], 76[C], 27[O],
LYS109NZ10351[P], 17[N], 67[C], 18[O],
LYS109CD12455[P], 19[N], 72[C], 28[O],
VAL110CG1555[N],
VAL110CG21555[N], 4[O], 6[C],
LEU111CD143519[C], 9[O], 15[N],
LEU111CG43514[N], 20[C], 9[O],
LEU111CD245512[N], 9[O], 24[C],
PHE119CD2151[N],
PHE119CD11551[O], 9[C], 5[N],
PHE119CG555[N],
PHE119CZ555[N],
PHE119CE11555[N], 4[O], 6[C],
PHE119CE2151[N],
LEU120CD230510[N], 15[C], 5[O],
LEU120CD12154[O], 11[C], 6[N],
LEU120CG2456[N], 4[O], 14[C],
TRP121CE365515[N], 14[O], 36[C],
TRP121CG50514[O], 26[C], 10[N],
TRP121CE277542[C], 14[O], 21[N],
TRP121CZ387547[C], 18[O], 22[N],
TRP121CD265515[N], 14[O], 36[C],
TRP121CD152510[N], 13[O], 29[C],
TRP121NE164510[N], 14[O], 40[C],
TRP121CZ293551[C], 20[O], 22[N],
LEU131CD1252[N],
TYR135CE2151[N],
TYR135CZ555[N],
ILE140CD12554[N], 3[O], 18[C],
ILE140CG2757[C],
ILE140CG12755[N], 3[O], 19[C],
LYS142CG1953[N], 3[O], 13[C],
LYS142CE555[C],
LYS142CD552[O], 3[C],
ARG143NE3157[O], 21[C], 3[N],
ARG143CD31522[C], 7[O], 2[N],
ARG143CZ3459[O], 22[C], 3[N],
ARG143CG2452[N], 7[O], 15[C],
ARG144NE151[C],
ARG144CD252[C],
ARG144CZ151[C],
ARG144CG151[C],
ILE146CG1252[C],
ILE146CD11952[N], 2[O], 15[C],
Total = 89



Download csv file of statistical distribution of contacts