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 :C4_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 C4_S1
Complex: XTZ_A_3(3TYE) / Model_38(3TYE/A) = [6.4] Download1119.809.62MSSKANHAKTVICGIINVTPDSFSDGGQFFALEQALQQARKLIAEGASMLDIGGESTRPGSSYVEIEEEIQRVVPVIKAIRKESDVLISIDTWKSQVAEAALAAGADLVNDITGLMGDEKMPHVVAEARAQVVIMFNPVMARPQHPSSLIFPHFGFGQAFTEEELADFETLPIEELMEAFFERALARAAEAGIAPENILLDPGIGFGLTKKENLLLLRDLDKLHQKGYPIFLGVSRKRFVINILEENGFEVNPETELGFRNRDTASAHVTSIAARQGVEVVRVHDVASHRMAVEIASAIRLADEAENLDLKQYK
Complex: 2PH_C_3(1AJ2) / Model_68(1AJ2/A) = [5.7] Download682.231.62MSSKANHAKTVICGIINVTPDSFSDGGQFFALEQALQQARKLIAEGASMLDIGGESTRPGSSYVEIEEEIQRVVPVIKAIRKESDVLISIDTWKSQVAEAALAAGADLVNDITGLMGDEKMPHVVAEARAQVVIMFNPVMARPQHPSSLIFPHFGFGQAFTEEELADFETLPIEELMEAFFERALARAAEAGIAPENILLDPGIGFGLTKKENLLLLRDLDKLHQKGYPIFLGVSRKRFVINILEENGFEVNPETELGFRNRDTASAHVTSIAARQGVEVVRVHDVASHRMAVEIASAIRLADEAENLDLKQYK
Complex: 78H_A_3(2Y5S) / Model_83(2Y5S/A) = [5.6] Download745.388.73MSSKANHAKTVICGIINVTPDSFSDGGQFFALEQALQQARKLIAEGASMLDIGGESTRPGSSYVEIEEEIQRVVPVIKAIRKESDVLISIDTWKSQVAEAALAAGADLVNDITGLMGDEKMPHVVAEARAQVVIMFNPVMARPQHPSSLIFPHFGFGQAFTEEELADFETLPIEELMEAFFERALARAAEAGIAPENILLDPGIGFGLTKKENLLLLRDLDKLHQKGYPIFLGVSRKRFVINILEENGFEVNPETELGFRNRDTASAHVTSIAARQGVEVVRVHDVASHRMAVEIASAIRLADEAENLDLKQYK
Complex: PT1_O_15(1TX0) / Model_51(1TX0/B) = [5.0] Download828.787.09MSSKANHAKTVICGIINVTPDSFSDGGQFFALEQALQQARKLIAEGASMLDIGGESTRPGSSYVEIEEEIQRVVPVIKAIRKESDVLISIDTWKSQVAEAALAAGADLVNDITGLMGDEKMPHVVAEARAQVVIMFNPVMARPQHPSSLIFPHFGFGQAFTEEELADFETLPIEELMEAFFERALARAAEAGIAPENILLDPGIGFGLTKKENLLLLRDLDKLHQKGYPIFLGVSRKRFVINILEENGFEVNPETELGFRNRDTASAHVTSIAARQGVEVVRVHDVASHRMAVEIASAIRLADEAENLDLKQYK
Complex: B63_A_3(3H2O) / Model_18(3H2O/A) = [4.7] Download963.435.83MSSKANHAKTVICGIINVTPDSFSDGGQFFALEQALQQARKLIAEGASMLDIGGESTRPGSSYVEIEEEIQRVVPVIKAIRKESDVLISIDTWKSQVAEAALAAGADLVNDITGLMGDEKMPHVVAEARAQVVIMFNPVMARPQHPSSLIFPHFGFGQAFTEEELADFETLPIEELMEAFFERALARAAEAGIAPENILLDPGIGFGLTKKENLLLLRDLDKLHQKGYPIFLGVSRKRFVINILEENGFEVNPETELGFRNRDTASAHVTSIAARQGVEVVRVHDVASHRMAVEIASAIRLADEAENLDLKQYK
Consensus
[pKd Mean = 5.48]		-867
(s=157)		6
(s=2)		MSSKANHAKTVICGIINVTPDSFSDGGQFFALEQALQQARKLIAEGASMLDIGGESTRPGSSYVEIEEEIQRVVPVIKAIRKESDVLISIDTWKSQVAEAALAAGADLVNDITGLMGDEKMPHVVAEARAQVVIMFNPVMARPQHPSSLIFPHFGFGQAFTEEELADFETLPIEELMEAFFERALARAAEAGIAPENILLDPGIGFGLTKKENLLLLRDLDKLHQKGYPIFLGVSRKRFVINILEENGFEVNPETELGFRNRDTASAHVTSIAARQGVEVVRVHDVASHRMAVEIASAIRLADEAENLDLKQYK



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]
CYS13SG602518[C], 42[N],
ILE15CD1341255[P], 69[O], 172[C], 1[S], 94[N],
ILE15CG1288254[P], 47[O], 160[C], 76[N], 1[S],
ILE15CG2225251[S], 48[N], 127[C], 44[O], 5[P],
ILE16CG21251[O],
ASN17OD138255[N], 15[C], 15[O], 3[P],
ASN17ND236253[P], 14[O], 15[C], 4[N],
ASN17CG332512[C], 4[N], 3[P], 14[O],
VAL18CG28253[O], 5[C],
THR19CG21251[O],
ASP51OD224325111[N], 115[C], 15[O], 2[P],
ASP51OD132325119[N], 1[S], 167[C], 35[O], 1[P],
ASP51CG275251[S], 114[N], 146[C], 13[O], 1[P],
GLU55CG1251[O],
GLU55OE23251[C], 2[N],
SER56OG40253[N], 18[C], 15[O], 4[P],
THR57OG174252[P], 11[O], 42[C], 19[N],
THR57CG2492528[C], 14[N], 1[P], 6[O],
ARG58CZ38252[P], 10[O], 22[C], 4[N],
ARG58NE442512[O], 2[P], 4[N], 26[C],
ARG58CD49252[P], 13[O], 30[C], 4[N],
ARG58CG602538[C], 7[N], 2[P], 13[O],
PRO59CD552511[O], 1[P], 2[S], 8[N], 33[C],
PRO59CG47252[S], 7[N], 29[C], 9[O],
SER61OG7251[P], 2[O], 2[C], 2[N],
SER89OG572544[N], 13[C],
ASP91OD1366253[P], 52[O], 188[C], 1[S], 122[N],
ASP91CG34225124[N], 1[S], 182[C], 32[O], 3[P],
ASP91OD2352254[P], 35[O], 184[C], 128[N], 1[S],
TRP93CD14252[C], 2[N],
TRP93NE19255[C], 4[N],
TRP93CZ29254[N], 5[C],
TRP93CE25253[C], 2[N],
LEU108CD2112511[N],
ASN110OD13032529[O], 148[C], 126[N],
ASN110ND2332251[S], 126[N], 161[C], 44[O],
ASN110CG3032528[O], 126[N], 149[C],
ASP111OD23253[N],
ILE112CG130925165[C], 1[S], 127[N], 16[O],
ILE112CG2376251[S], 130[N], 191[C], 52[O], 2[P],
ILE112CD12792519[O], 89[N], 1[S], 170[C],
VAL133CG2992574[N], 25[C],
VAL133CG11722576[N], 88[C], 8[O],
MET135CG3052536[O], 126[N], 143[C],
MET135SD352251[S], 130[N], 179[C], 42[O],
MET135CE35025179[C], 130[N], 1[S], 40[O],
ASN137ND21251[C],
PHE151CE22252[C],
PHE160CE25251[P], 4[O],
PHE160CE13252[O], 1[P],
PHE160CG1251[O],
PHE160CD11251[O],
PHE160CD23251[P], 2[O],
PHE160CZ5251[P], 4[O],
LEU199CD21251[N],
LEU199CG1251[N],
LEU199CD11251[N],
ASP201CG2622534[O], 119[N], 109[C],
ASP201OD226625111[N], 122[C], 33[O],
ASP201OD12922536[O], 122[N], 134[C],
PRO202CD1092537[C], 48[N], 24[O],
PRO202CG602524[O], 21[N], 15[C],
ILE204CG1692523[C], 19[N], 27[O],
ILE204CD1212521[O],
ILE204CG2742539[O], 5[N], 1[S], 29[C],
PHE206CE1420254[P], 71[O], 214[C], 129[N], 2[S],
PHE206CD2356251[S], 105[N], 196[C], 52[O], 2[P],
PHE206CE2386253[P], 59[O], 213[C], 110[N], 1[S],
PHE206CG35025104[N], 2[S], 195[C], 48[O], 1[P],
PHE206CZ425252[S], 130[N], 216[C], 72[O], 5[P],
PHE206CD1393252[P], 54[O], 208[C], 127[N], 2[S],
ASN213ND219251[N], 1[S], 10[C], 7[O],
ASN213CG10255[C], 1[S], 4[O],
ASN213OD113254[O], 8[C], 1[S],
PHE231CD11332568[N], 49[C], 16[O],
PHE231CE226825112[N], 124[C], 32[O],
PHE231CE11492519[O], 63[C], 67[N],
PHE231CD223425108[N], 99[C], 27[O],
PHE231CZ2222599[N], 99[C], 24[O],
PHE231CG1792521[O], 85[C], 73[N],
LEU232CG422524[O], 10[N], 8[C],
LEU232CD1492523[O], 14[N], 12[C],
LEU232CD23251[N], 1[C], 1[O],
VAL234CG222251[C], 21[O],
VAL234CG1452526[O], 17[C], 2[N],
SER235OG28253[P], 17[O], 8[C],
ARG236CG12251[C], 10[O], 1[P],
ARG236CD18253[P], 11[O], 4[C],
ARG236NE5254[O], 1[C],
ARG236CZ6255[O], 1[C],
LYS237CD324255[P], 72[O], 177[C], 2[S], 68[N],
LYS237CE402255[P], 77[O], 212[C], 106[N], 2[S],
LYS237NZ43025129[N], 2[S], 215[C], 79[O], 5[P],
LYS237CG25525152[C], 2[S], 27[N], 4[P], 70[O],
ARG238CG44252[N], 2[S], 30[C], 10[O],
ARG238CZ39253[N], 2[S], 26[C], 8[O],
ARG238CD40252[N], 2[S], 27[C], 9[O],
ARG238NE41252[S], 3[N], 26[C], 10[O],
PHE239CD12252[O],
PHE239CG11253[C], 1[S], 7[O],
PHE239CZ3252[O], 1[C],
PHE239CE11251[O],
PHE239CE213256[O], 6[C], 1[S],
PHE239CD218251[S], 1[N], 10[C], 6[O],
VAL240CG22252[O],
ILE241CG14252[O], 1[S], 1[C],
ILE241CD112254[O], 4[C], 2[N], 2[S],
ILE241CG27255[O], 2[C],
ASN242ND28251[C], 1[N], 6[O],
ASN242CG2252[O],
PHE259CD2362519[C], 2[N], 2[S], 13[O],
PHE259CD1212510[C], 2[S], 2[N], 1[P], 6[O],
PHE259CE254252[S], 2[N], 32[C], 16[O], 2[P],
PHE259CG18255[O], 1[S], 1[N], 11[C],
PHE259CE135252[P], 11[O], 18[C], 2[S], 2[N],
PHE259CZ46251[P], 15[O], 26[C], 2[N], 2[S],
ARG262CD4254[O],
ARG262CZ16252[N], 1[S], 5[C], 8[O],
ARG262NE5251[C], 4[O],
VAL280CG17257[N],
VAL280CG21251[N],
ARG282CD387253[P], 67[O], 187[C], 1[S], 129[N],
ARG282NE3982569[O], 5[P], 129[N], 1[S], 194[C],
ARG282CG368251[S], 126[N], 178[C], 60[O], 3[P],
ARG282CZ41125202[C], 130[N], 1[S], 5[P], 73[O],
HIS284ND1732536[O], 4[P], 1[N], 32[C],
HIS284NE2156251[S], 16[N], 85[C], 49[O], 5[P],
HIS284CD2582529[O], 5[P], 24[C],
HIS284CE11632523[N], 1[S], 85[C], 49[O], 5[P],
HIS284CG47253[P], 28[O], 16[C],
Total = 130



Download csv file of statistical distribution of contacts