Binding Site Information :
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Information extracted from the bests complexes created by comparative docking.



Prediction Binding Site :


Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ACO_K_11(2I79) / Model_22(2I79/E) = [11.5] Download1914.3534.31MEYELLIREAEPKDAAELVAFLNRVSLETDFTSLDGDGILLTSEEMEIFLNKQASSDNQITLLAFLNGKIAGIVNITADQRKRVRHIGDLFIVIGKRYWNNGLGSLLLEEAIEWAQASGILRRLQLTVQTRNQAAVHLYQKHGFVIEGSQERGAYIEEGKFIDVYLMGKLIG
Consensus
[pKd Mean = 11.50]		-1914
(s=0)		34
(s=0)		MEYELLIREAEPKDAAELVAFLNRVSLETDFTSLDGDGILLTSEEMEIFLNKQASSDNQITLLAFLNGKIAGIVNITADQRKRVRHIGDLFIVIGKRYWNNGLGSLLLEEAIEWAQASGILRRLQLTVQTRNQAAVHLYQKHGFVIEGSQERGAYIEEGKFIDVYLMGKLIG



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]
PHE21CZ111[O],
PHE21CE2111[O],
VAL25CG1411[O], 3[C],
VAL25CG2311[O], 2[C],
GLU28OE1511[N], 3[C], 1[O],
GLU28CD211[O], 1[C],
THR29OG11213[O], 2[N], 7[C],
THR29CG21013[O], 2[N], 5[C],
PHE31CZ812[N], 4[C], 2[O],
PHE31CD1911[O], 6[C], 2[N],
PHE31CE1513[C], 1[N], 1[O],
PHE31CG1411[S], 3[O], 8[C], 2[N],
PHE31CE21313[N], 7[C], 3[O],
PHE31CD21412[N], 9[C], 3[O],
THR32CG21412[N], 8[C], 3[O], 1[S],
THR32OG11011[O], 1[S], 2[N], 6[C],
LEU34CD1111[C],
VAL74CG2211[O], 1[C],
LEU90CD1111[O],
LEU90CG211[O], 1[C],
LEU90CD2211[O], 1[C],
PHE91CZ1116[C], 1[N], 1[S], 3[O],
PHE91CG815[C], 1[N], 1[S], 1[O],
PHE91CE11016[C], 1[N], 1[S], 2[O],
PHE91CD2711[N], 4[C], 1[O], 1[S],
PHE91CD1911[N], 5[C], 2[O], 1[S],
PHE91CE2815[C], 1[N], 1[S], 1[O],
ILE92CD11716[O], 1[N], 2[P], 8[C],
ILE92CG22011[S], 5[O], 12[C], 2[N],
ILE92CG12012[N], 11[C], 1[P], 5[O], 1[S],
VAL93CG11519[C], 2[N], 1[S], 3[O],
VAL93CG21911[S], 5[O], 11[C], 2[N],
ILE94CG12319[O], 2[N], 10[C], 2[P],
ILE94CG21817[C], 2[P], 1[N], 8[O],
ILE94CD11718[O], 6[C], 2[P], 1[N],
LYS96CD111[C],
LYS96CG612[O], 1[N], 3[C],
TYR98CG111[O],
TRP99CG2117[O], 2[P], 10[C], 2[N],
TRP99CD12017[O], 2[P], 10[C], 1[N],
TRP99CZ21719[C], 1[P], 2[N], 5[O],
TRP99CD22017[O], 10[C], 1[P], 2[N],
TRP99NE11917[O], 2[N], 9[C], 1[P],
TRP99CE21917[O], 1[P], 9[C], 2[N],
TRP99CZ31711[P], 9[C], 2[N], 5[O],
TRP99CE31812[N], 10[C], 1[P], 5[O],
ASN100OD135113[O], 5[N], 3[P], 14[C],
ASN100CG32113[O], 12[C], 3[P], 4[N],
ASN100ND22619[O], 2[P], 11[C], 4[N],
ASN101CG513[O], 2[P],
ASN101OD1111[O],
ASN101ND2512[P], 3[O],
LEU103CD1413[O], 1[P],
LEU103CD2311[P], 2[O],
LEU103CG812[P], 6[O],
SER105OG21112[O], 6[C], 3[P],
LEU106CG111[O],
LEU106CD2212[O],
LEU106CD1211[O], 1[P],
LEU107CG111[O],
LEU107CD1312[O], 1[C],
LEU108CD2211[C], 1[O],
LEU108CD1111[O],
LEU126CD2513[C], 1[O], 1[S],
LEU126CD1711[S], 1[O], 4[C], 1[N],
LEU126CG511[O], 1[S], 3[C],
VAL128CG1911[S], 2[O], 5[C], 1[N],
VAL128CG2812[O], 1[S], 1[N], 4[C],
GLN129OE1211[C], 1[O],
GLN129CG211[C], 1[O],
GLN129CD211[C], 1[O],
GLN129NE2211[C], 1[O],
ASN132ND21911[S], 4[O], 12[C], 2[N],
ASN132CG1712[N], 11[C], 3[O], 1[S],
ASN132OD122113[C], 5[N], 1[S], 3[O],
GLN133OE1714[C], 3[N],
GLN133CG814[N], 4[C],
GLN133CD714[C], 3[N],
GLN133NE2412[C], 2[N],
VAL136CG1111[C],
HIS137CG23110[C], 1[P], 5[N], 7[O],
HIS137CE12017[O], 3[N], 9[C], 1[P],
HIS137CD22514[N], 2[P], 10[C], 9[O],
HIS137NE22317[O], 4[N], 2[P], 10[C],
HIS137ND12217[O], 4[N], 1[P], 10[C],
LEU138CD128112[C], 2[P], 2[N], 12[O],
LEU138CG27111[C], 3[P], 1[N], 12[O],
LEU138CD22218[C], 3[P], 11[O],
TYR139CD21211[S], 2[O], 8[C], 1[N],
TYR139CE1711[S], 1[O], 4[C], 1[N],
TYR139CZ1111[N], 7[C], 2[O], 1[S],
TYR139CG514[C], 1[O],
TYR139CE21218[C], 1[N], 1[S], 2[O],
TYR139CD1413[C], 1[O],
LYS141CE1712[P], 5[C], 10[O],
LYS141CG1111[P], 3[C], 7[O],
LYS141CD1518[O], 5[C], 2[P],
LYS141NZ1519[O], 2[P], 4[C],
HIS142NE2711[P], 2[C], 4[O],
HIS142CE1111[O],
HIS142CD2411[P], 3[O],
Total = 101



Download csv file of statistical distribution of contacts