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 :C5_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 C5_S1
Complex: RAR_A_2(3M09) / Model_85(3M09/A) = [7.6] Download1873.7325.27MLAAIWAQDENGLIGKEDRLPWRLPNDLKFFKQMTEANTLVMGRKTFEGMGSRPLPNRQTIVLTRDSSYKAEGVHVMHSVEDVLALEKETDGIFFIAGGSAVYQEFLPFCTILYRTVIHHVFDGDAYFPPVDWSDWSLINTSQGEMDEKNRYPHQFETYQRNENPVKSGTGELTI
Complex: 53R_X_3(3F0U) / Model_96(3F0U/X) = [7.5] Download1171.8238.89MLAAIWAQDENGLIGKEDRLPWRLPNDLKFFKQMTEANTLVMGRKTFEGMGSRPLPNRQTIVLTRDSSYKAEGVHVMHSVEDVLALEKETDGIFFIAGGSAVYQEFLPFCTILYRTVIHHVFDGDAYFPPVDWSDWSLINTSQGEMDEKNRYPHQFETYQRNENPVKSGTGELTI
Complex: Q26_X_3(3SRU) / Model_109(3SRU/X) = [7.5] Download1382.9529.34MLAAIWAQDENGLIGKEDRLPWRLPNDLKFFKQMTEANTLVMGRKTFEGMGSRPLPNRQTIVLTRDSSYKAEGVHVMHSVEDVLALEKETDGIFFIAGGSAVYQEFLPFCTILYRTVIHHVFDGDAYFPPVDWSDWSLINTSQGEMDEKNRYPHQFETYQRNENPVKSGTGELTI
Complex: 1VN_X_3(4LAG) / Model_106(4LAG/X) = [7.3] Download1469.0032.41MLAAIWAQDENGLIGKEDRLPWRLPNDLKFFKQMTEANTLVMGRKTFEGMGSRPLPNRQTIVLTRDSSYKAEGVHVMHSVEDVLALEKETDGIFFIAGGSAVYQEFLPFCTILYRTVIHHVFDGDAYFPPVDWSDWSLINTSQGEMDEKNRYPHQFETYQRNENPVKSGTGELTI
Complex: 1VO_X_2(4LAH) / Model_105(4LAH/X) = [7.3] Download1382.2827.56MLAAIWAQDENGLIGKEDRLPWRLPNDLKFFKQMTEANTLVMGRKTFEGMGSRPLPNRQTIVLTRDSSYKAEGVHVMHSVEDVLALEKETDGIFFIAGGSAVYQEFLPFCTILYRTVIHHVFDGDAYFPPVDWSDWSLINTSQGEMDEKNRYPHQFETYQRNENPVKSGTGELTI
Consensus
[pKd Mean = 7.44]
-1455
(s=230)
30
(s=4)
MLAAIWAQDENGLIGKEDRLPWRLPNDLKFFKQMTEANTLVMGRKTFEGMGSRPLPNRQTIVLTRDSSYKAEGVHVMHSVEDVLALEKETDGIFFIAGGSAVYQEFLPFCTILYRTVIHHVFDGDAYFPPVDWSDWSLINTSQGEMDEKNRYPHQFETYQRNENPVKSGTGELTI



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]
ILE5CG11352166[C], 69[N],
ILE5CG22032172[N], 131[C],
ILE5CD1992159[N], 40[C],
TRP6CD21012160[N], 41[C],
TRP6NE1442138[N], 6[C],
TRP6CZ28212[N], 6[C],
TRP6CZ336211[O], 11[C], 24[N],
TRP6CD1962158[N], 38[C],
TRP6CG1302158[C], 72[N],
TRP6CE2472137[N], 10[C],
TRP6CE3992158[N], 41[C],
ILE14CG2472128[N], 19[C],
ILE14CD1372121[C], 16[N],
ILE14CG1102110[C],
ASP18CG152114[C], 1[S],
ASP18OD115211[S], 14[C],
ARG19CD108214[S], 8[N], 18[O], 78[C],
ARG19NE762110[O], 55[C], 7[N], 4[S],
ARG19CZ51216[O], 41[C], 4[S],
ARG19CG109214[S], 82[C], 19[O], 4[N],
LEU20CG471214[S], 32[O], 359[C], 74[N],
LEU20CD15082184[N], 33[O], 385[C], 4[S],
LEU20CD24802192[N], 33[O], 350[C], 4[S],
PRO21CD442131[C], 8[O], 4[N], 1[S],
PRO21CG1211[C],
TRP22CZ21722167[N], 103[C], 2[O],
TRP22CD176211[O], 47[C], 28[N],
TRP22CE2126212[O], 81[C], 43[N],
TRP22CG16213[N], 13[C],
TRP22CZ32212[C],
TRP22CE32212[C],
TRP22CD2162111[C], 5[N],
TRP22NE1198213[O], 131[C], 64[N],
ARG23NE6216[C],
ARG23CG102110[C],
ARG23CD6216[C],
ARG23CZ4214[C],
LEU24CD23211[C], 2[N],
LEU24CG1211[C],
LEU24CD13211[N], 2[C],
ASP27CG262212[O], 175[C], 85[N],
ASP27OD2307211[S], 6[O], 204[C], 95[N],
ASP27OD1265214[O], 178[C], 83[N],
LEU28CD2471214[S], 38[O], 359[C], 69[N],
LEU28CD139021301[C], 33[O], 49[N], 5[S],
LEU28CG4252154[N], 32[O], 334[C], 3[S],
LYS29CD2212[C],
LYS29NZ1211[C],
LYS29CE1211[C],
LYS29CG10212[O], 7[C], 1[S],
PHE30CD21152160[C], 55[N],
PHE30CD1222118[N], 4[C],
PHE30CG722118[C], 54[N],
PHE30CZ422115[C], 27[N],
PHE30CE2842130[C], 54[N],
PHE30CE118211[C], 17[N],
PHE31CE13972191[N], 16[O], 288[C], 1[S],
PHE31CD2452211[S], 19[O], 335[C], 95[N],
PHE31CD13962191[N], 13[O], 289[C], 1[S],
PHE31CG42521313[C], 16[O], 93[N], 1[S],
PHE31CZ423211[S], 93[N], 310[C], 17[O],
PHE31CE2458211[S], 96[N], 339[C], 20[O],
LYS32CG68211[S], 3[N], 57[C], 7[O],
LYS32CE522141[C], 7[O], 3[N], 1[S],
LYS32NZ422134[C], 4[O], 3[N], 1[S],
LYS32CD662154[C], 8[O], 3[N], 1[S],
GLN33NE21211[C],
GLN33CG1211[C],
MET34CG6216[N],
THR35OG1402131[C], 4[O], 4[N], 1[S],
THR35CG286211[S], 46[N], 37[C], 2[O],
GLU36OE22212[C],
GLU36CD4211[O], 3[C],
GLU36CG4211[O], 3[C],
GLU36OE15214[C], 1[O],
LEU40CG49213[O], 25[C], 21[N],
LEU40CD2962132[N], 59[C], 5[O],
LEU40CD11632123[N], 5[O], 133[C], 1[S],
MET42SD94215[O], 89[C],
MET42CG35212[O], 32[C], 1[N],
MET42CE542152[C], 2[O],
LYS45CG1211[C],
THR46OG118721146[C], 12[O], 24[N], 4[S],
THR46CG233121270[C], 23[O], 33[N], 4[S],
PHE47CZ3212[C], 1[O],
PHE47CE12211[C], 1[O],
PHE47CG5214[C], 1[O],
PHE47CD13211[O], 2[C],
PHE47CE25211[O], 4[C],
PHE47CD27216[C], 1[O],
MET50CG39521335[C], 38[O], 16[N], 4[S],
MET50CE4342143[N], 40[O], 344[C], 5[S],
MET50SD435215[S], 40[O], 354[C], 34[N],
ARG53CZ30215[O], 24[C], 1[N],
ARG53CG152111[C], 4[O],
ARG53NE32214[O], 26[C], 1[N],
ARG53CD9213[O], 6[C],
PRO54CG2211[C], 1[O],
PRO54CD2211[O], 1[C],
LEU55CD13612118[N], 27[O], 313[C], 1[S],
LEU55CD22842111[N], 242[C], 28[O], 1[S],
LEU55CG2732111[N], 23[O], 236[C], 1[S],
PRO56CD62213[N], 7[O], 50[C], 1[S],
PRO56CG302123[C], 3[O], 3[N], 1[S],
ASN57ND25215[C],
ASN57OD13213[C],
ASN57CG3213[C],
ARG58NE442136[C], 4[O], 3[N], 1[S],
ARG58CG6215[C], 1[O],
ARG58CZ62213[N], 6[O], 52[C], 1[S],
ARG58CD29212[N], 5[O], 21[C], 1[S],
THR60OG14211[O], 3[C],
THR60CG25214[C], 1[O],
VAL62CG22211[C], 1[O],
VAL74CG22211[O], 1[C],
PHE94CD11211[N],
PHE95CD11211[N],
PHE95CG2212[N],
PHE95CD22212[N],
ILE96CG2102110[N],
TYR103CD1442116[C], 28[N],
TYR103CZ198211[O], 125[C], 72[N],
TYR103CD2472117[C], 30[N],
TYR103CE21382190[C], 48[N],
TYR103CG272121[N], 6[C],
TYR103CE11152142[N], 72[C], 1[O],
TYR114CG9219[N],
ARG115CG132112[N], 1[C],
THR116CG2992163[N], 36[C],
THR116OG11572194[C], 63[N],
ILE118CD1692129[C], 40[N],
ILE118CG126213[C], 23[N],
PHE128CE11211[N],
PHE156CZ172117[N],
PHE156CE1472117[C], 30[N],
PHE156CG9219[N],
PHE156CD1332123[N], 10[C],
Total = 137



Download csv file of statistical distribution of contacts