Binding Site Information :
Doc...
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 :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: TYA_A_3(3ZXI) / Model_20(3ZXI/A) = [7.6] Download1166.9424.50MHIFDELKERGLIFQTTDEEALRKALEEGQVSYYTGYDPTADSLHLGHLVAILTSRRLQLAGHKPYALVGGATGLIGDPSFKDAERSLQTKDTVDGWVKSIQGQLSRFLDFENGENKAVMVNNYDWFGSISFIDFLRDIGKYFTVNYMMSKESVKKRIETGISYTEFAYQIMQGYDFFVLNQDHNVTLQIGGSDQWGNMTAGTELLRRKADKTGHVITVPLITDATGKKFGKSEGNAVWLNPEKTSPYEMYQFWMNVMDADAVRFLKIFTFLSLDEIEDIRKQFEAAPHERLAQKVLAREVVTLVHGEEAYKEALNITEQLFAGNIKNLSVKELKQGLRGVPNYQVQADENNNIVELLVSSGIVNSKRQAREDVQNGAIYVNGDRIQELDYVLSDADKLENELTVIRRGKKKYFVLTY
Complex: YSA_B_4(2PID) / Model_177(2PID/B) = [7.5] Download805.4429.00MHIFDELKERGLIFQTTDEEALRKALEEGQVSYYTGYDPTADSLHLGHLVAILTSRRLQLAGHKPYALVGGATGLIGDPSFKDAERSLQTKDTVDGWVKSIQGQLSRFLDFENGENKAVMVNNYDWFGSISFIDFLRDIGKYFTVNYMMSKESVKKRIETGISYTEFAYQIMQGYDFFVLNQDHNVTLQIGGSDQWGNMTAGTELLRRKADKTGHVITVPLITDATGKKFGKSEGNAVWLNPEKTSPYEMYQFWMNVMDADAVRFLKIFTFLSLDEIEDIRKQFEAAPHERLAQKVLAREVVTLVHGEEAYKEALNITEQLFAGNIKNLSVKELKQGLRGVPNYQVQADENNNIVELLVSSGIVNSKRQAREDVQNGAIYVNGDRIQELDYVLSDADKLENELTVIRRGKKKYFVLTY
Complex: IYR_C_3(1WQ3) / Model_15(1WQ3/A) = [3.6] Download573.7026.22MHIFDELKERGLIFQTTDEEALRKALEEGQVSYYTGYDPTADSLHLGHLVAILTSRRLQLAGHKPYALVGGATGLIGDPSFKDAERSLQTKDTVDGWVKSIQGQLSRFLDFENGENKAVMVNNYDWFGSISFIDFLRDIGKYFTVNYMMSKESVKKRIETGISYTEFAYQIMQGYDFFVLNQDHNVTLQIGGSDQWGNMTAGTELLRRKADKTGHVITVPLITDATGKKFGKSEGNAVWLNPEKTSPYEMYQFWMNVMDADAVRFLKIFTFLSLDEIEDIRKQFEAAPHERLAQKVLAREVVTLVHGEEAYKEALNITEQLFAGNIKNLSVKELKQGLRGVPNYQVQADENNNIVELLVSSGIVNSKRQAREDVQNGAIYVNGDRIQELDYVLSDADKLENELTVIRRGKKKYFVLTY
Complex: TYR_S_3(1TYD) / Model_179(1TYD/E) = [3.4] Download5862.4428.92MHIFDELKERGLIFQTTDEEALRKALEEGQVSYYTGYDPTADSLHLGHLVAILTSRRLQLAGHKPYALVGGATGLIGDPSFKDAERSLQTKDTVDGWVKSIQGQLSRFLDFENGENKAVMVNNYDWFGSISFIDFLRDIGKYFTVNYMMSKESVKKRIETGISYTEFAYQIMQGYDFFVLNQDHNVTLQIGGSDQWGNMTAGTELLRRKADKTGHVITVPLITDATGKKFGKSEGNAVWLNPEKTSPYEMYQFWMNVMDADAVRFLKIFTFLSLDEIEDIRKQFEAAPHERLAQKVLAREVVTLVHGEEAYKEALNITEQLFAGNIKNLSVKELKQGLRGVPNYQVQADENNNIVELLVSSGIVNSKRQAREDVQNGAIYVNGDRIQELDYVLSDADKLENELTVIRRGKKKYFVLTY
Consensus
[pKd Mean = 5.52]		-2102
(s=2181)		27
(s=1)		MHIFDELKERGLIFQTTDEEALRKALEEGQVSYYTGYDPTADSLHLGHLVAILTSRRLQLAGHKPYALVGGATGLIGDPSFKDAERSLQTKDTVDGWVKSIQGQLSRFLDFENGENKAVMVNNYDWFGSISFIDFLRDIGKYFTVNYMMSKESVKKRIETGISYTEFAYQIMQGYDFFVLNQDHNVTLQIGGSDQWGNMTAGTELLRRKADKTGHVITVPLITDATGKKFGKSEGNAVWLNPEKTSPYEMYQFWMNVMDADAVRFLKIFTFLSLDEIEDIRKQFEAAPHERLAQKVLAREVVTLVHGEEAYKEALNITEQLFAGNIKNLSVKELKQGLRGVPNYQVQADENNNIVELLVSSGIVNSKRQAREDVQNGAIYVNGDRIQELDYVLSDADKLENELTVIRRGKKKYFVLTY



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]
LEU12CD2141[C],
TYR34CZ2541[I], 1[O], 23[C],
TYR34CD12341[I], 21[C], 1[O],
TYR34CE127425[C], 1[O], 1[I],
TYR34CD21741[O], 15[C], 1[I],
TYR34CG17415[C], 1[O], 1[I],
TYR34CE220418[C], 1[O], 1[I],
THR35CG23641[S], 1[I], 24[C], 2[N], 8[O],
THR35OG131420[C], 1[N], 8[O], 1[P], 1[I],
TYR37CD25744[N], 17[O], 34[C], 1[S], 1[P],
TYR37CE24841[S], 1[P], 15[O], 6[N], 25[C],
TYR37CZ2641[S], 1[P], 12[C], 3[N], 9[O],
TYR37CE12741[N], 18[C], 8[O],
TYR37CG55435[C], 3[N], 15[O], 1[P], 1[S],
TYR37CD14441[S], 1[P], 31[C], 1[N], 10[O],
ASP38OD15541[S], 1[P], 13[O], 4[N], 36[C],
ASP38CG56413[O], 4[N], 37[C], 1[S], 1[P],
ASP38OD256437[C], 13[O], 4[N], 1[P], 1[S],
PRO39CD2244[O], 16[C], 1[S], 1[P],
PRO39CG341[C], 2[O],
THR40CG21841[P], 1[S], 1[N], 5[C], 10[O],
THR40OG11541[S], 1[P], 10[O], 1[N], 2[C],
LEU44CD21044[C], 5[O], 1[S],
HIS45ND130415[C], 10[N], 5[O],
HIS45CG20410[C], 7[N], 3[O],
HIS45NE238418[C], 10[N], 8[O], 1[P], 1[S],
HIS45CD22441[S], 1[P], 5[O], 7[N], 10[C],
HIS45CE13941[P], 1[S], 10[N], 19[C], 8[O],
LEU46CG644[N], 2[C],
LEU46CD2242[N],
HIS48NE24841[P], 1[S], 9[N], 22[C], 15[O],
HIS48ND14749[N], 23[C], 13[O], 1[S], 1[P],
HIS48CE152415[O], 9[N], 26[C], 1[P], 1[S],
HIS48CG5041[P], 1[S], 11[N], 22[C], 15[O],
HIS48CD25041[P], 1[S], 10[N], 14[O], 24[C],
VAL50CG223411[C], 10[N], 2[O],
VAL50CG12143[O], 8[N], 10[C],
ILE52CG1543[C], 2[O],
ILE52CD1442[C], 2[O],
THR54OG1141[N],
LEU68CG2941[I], 1[O], 27[C],
LEU68CD12641[I], 1[O], 24[C],
LEU68CD23342[N], 1[O], 29[C], 1[I],
THR73OG14644[N], 6[O], 35[C], 1[I],
THR73CG239433[C], 3[O], 3[N],
ASP78OD14041[S], 1[P], 9[O], 4[N], 25[C],
ASP78CG5144[N], 13[O], 32[C], 1[P], 1[S],
ASP78OD261439[C], 16[O], 4[N], 1[P], 1[S],
PRO79CD741[C], 3[O], 3[N],
SER80OG1846[O], 8[C], 4[N],
PHE81CD22044[N], 11[C], 5[O],
PHE81CE1242[O],
PHE81CG444[O],
PHE81CE22044[N], 12[C], 4[O],
PHE81CZ442[O], 2[C],
LYS82CE1348[O], 2[N], 3[C],
LYS82CG141[O],
LYS82CD342[O], 1[C],
LYS82NZ1447[O], 4[C], 2[N], 1[S],
ARG86NE544[O], 1[C],
ARG86CD141[O],
ARG86CZ1441[P], 1[S], 1[N], 8[O], 3[C],
ILE101CD1141[O],
VAL121CG2441[O], 2[C], 1[I],
ASN123OD119418[C], 1[O],
ASN123ND23241[O], 3[N], 27[C], 1[I],
ASN123CG2541[O], 24[C],
TRP126CZ2941[O], 8[C],
TRP126CE2544[C], 1[O],
TRP126NE1341[O], 2[C],
PHE127CE1241[C], 1[O],
PHE127CD1141[O],
TYR169CG2843[O], 22[C], 3[N],
TYR169CE248435[C], 9[O], 4[N],
TYR169CD23444[O], 27[C], 3[N],
TYR169CD13943[N], 4[O], 32[C],
TYR169CE14847[O], 35[C], 4[N], 1[P], 1[S],
TYR169CZ51435[C], 10[O], 4[N], 1[P], 1[S],
MET172CG141[C],
MET172CE646[C],
GLN173CD5041[I], 36[C], 9[O], 4[N],
GLN173NE254412[O], 4[N], 37[C], 1[I],
GLN173CG4441[I], 3[N], 5[O], 35[C],
GLN173OE155411[O], 4[N], 37[C], 1[I], 1[P], 1[S],
ASP176OD23141[I], 27[C], 2[N], 1[O],
ASP176OD12541[I], 22[C], 1[O], 1[N],
ASP176CG2541[O], 23[C], 1[I],
PHE177CE2141[I],
PHE177CE1141[I],
PHE177CD2241[O], 1[I],
PHE177CZ141[I],
PHE177CD1241[O], 1[I],
PHE177CG341[O], 1[C], 1[I],
LEU180CD11541[O], 13[C], 1[I],
LEU180CG541[I], 1[O], 3[C],
LEU180CD2241[O], 1[I],
VAL186CG1141[I],
GLN189CD2942[N], 1[O], 25[C], 1[I],
GLN189NE217416[C], 1[I],
GLN189OE13642[N], 3[O], 30[C], 1[I],
GLN189CG17414[C], 2[O], 1[I],
ILE190CG1141[I],
ILE190CG2341[C], 2[O],
SER193OG17410[C], 5[N], 2[O],
ASP194CG6041[S], 1[P], 16[O], 14[N], 28[C],
ASP194OD26341[P], 1[S], 29[C], 18[O], 14[N],
ASP194OD162414[N], 16[O], 30[C], 1[P], 1[S],
GLN195NE27041[P], 1[S], 18[O], 42[C], 8[N],
GLN195CG7341[S], 1[I], 1[P], 8[N], 18[O], 44[C],
GLN195OE17141[I], 1[P], 1[S], 4[N], 19[O], 45[C],
GLN195CD7546[N], 18[O], 48[C], 1[S], 1[I], 1[P],
ASN198OD11141[O], 7[C], 3[N],
ASN198ND24546[O], 4[N], 35[C],
ASN198CG4145[O], 33[C], 3[N],
MET199CG1249[C], 2[O], 1[I],
MET199SD441[I], 2[O], 1[C],
MET199CE444[O],
THR218CG2242[O],
VAL219CG231418[C], 7[N], 6[O],
VAL219CG11044[O], 2[N], 4[C],
PRO220CD644[N], 2[C],
PRO220CG542[C], 3[N],
LEU221CG30416[C], 10[N], 4[O],
LEU221CD232410[N], 17[C], 5[O],
LEU221CD13144[O], 10[N], 17[C],
ILE222CD11547[C], 8[N],
ILE222CG21446[N], 8[C],
ILE222CG11749[C], 8[N],
THR223OG1141[N],
THR223CG2441[C], 3[N],
ILE268CG2241[N], 1[C],
PHE269CE2241[N], 1[C],
PHE269CZ944[C], 5[N],
PHE269CE1442[C], 2[N],
Total = 134



Download csv file of statistical distribution of contacts