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 :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: 4VG_A_2(5BVE) / Model_19(5BVE/A) = [8.9] Download930.4410.78MAQLVPLVELPSGKKIYSVRGQQFEVDRQYDLVKVVGFGACGTVCSAVANGSGERVAIKRLSRVFGDLREGKRILREMEIMTSLKHNNLIRLHHFMRPQSKETFEDIYLVMDLYDTDLNRIIRSRQKLTDEHLQYFMIQAFRGLHYLHSAKVMHRDLKPSNLLVNADCALAICDFGLARDDQVMSSSDLTQYVVTRWYRPPEVLGMGSNQYTSAVDVWSLGLIFAELMLGRTLLPGTDYIGQLVMIVNLLGSPSIDDMEFLSSEAKAFILSQPRRPALSFRDLFPMATEEATDLLSKLLVFHPARRLTAKQVMEHPYFSKYRDAAEEADAPDPFVWNHSHIETKEQLREDLWRVVEAHSQSNG
Complex: 4V8_A_2(5BUE) / Model_15(5BUE/A) = [8.1] Download932.1814.26MAQLVPLVELPSGKKIYSVRGQQFEVDRQYDLVKVVGFGACGTVCSAVANGSGERVAIKRLSRVFGDLREGKRILREMEIMTSLKHNNLIRLHHFMRPQSKETFEDIYLVMDLYDTDLNRIIRSRQKLTDEHLQYFMIQAFRGLHYLHSAKVMHRDLKPSNLLVNADCALAICDFGLARDDQVMSSSDLTQYVVTRWYRPPEVLGMGSNQYTSAVDVWSLGLIFAELMLGRTLLPGTDYIGQLVMIVNLLGSPSIDDMEFLSSEAKAFILSQPRRPALSFRDLFPMATEEATDLLSKLLVFHPARRLTAKQVMEHPYFSKYRDAAEEADAPDPFVWNHSHIETKEQLREDLWRVVEAHSQSNG
Complex: 4VF_A_2(5BVD) / Model_18(5BVD/A) = [8.0] Download913.0211.08MAQLVPLVELPSGKKIYSVRGQQFEVDRQYDLVKVVGFGACGTVCSAVANGSGERVAIKRLSRVFGDLREGKRILREMEIMTSLKHNNLIRLHHFMRPQSKETFEDIYLVMDLYDTDLNRIIRSRQKLTDEHLQYFMIQAFRGLHYLHSAKVMHRDLKPSNLLVNADCALAICDFGLARDDQVMSSSDLTQYVVTRWYRPPEVLGMGSNQYTSAVDVWSLGLIFAELMLGRTLLPGTDYIGQLVMIVNLLGSPSIDDMEFLSSEAKAFILSQPRRPALSFRDLFPMATEEATDLLSKLLVFHPARRLTAKQVMEHPYFSKYRDAAEEADAPDPFVWNHSHIETKEQLREDLWRVVEAHSQSNG
Complex: 4V9_A_3(5BUI) / Model_16(5BUI/A) = [6.3] Download763.4520.16MAQLVPLVELPSGKKIYSVRGQQFEVDRQYDLVKVVGFGACGTVCSAVANGSGERVAIKRLSRVFGDLREGKRILREMEIMTSLKHNNLIRLHHFMRPQSKETFEDIYLVMDLYDTDLNRIIRSRQKLTDEHLQYFMIQAFRGLHYLHSAKVMHRDLKPSNLLVNADCALAICDFGLARDDQVMSSSDLTQYVVTRWYRPPEVLGMGSNQYTSAVDVWSLGLIFAELMLGRTLLPGTDYIGQLVMIVNLLGSPSIDDMEFLSSEAKAFILSQPRRPALSFRDLFPMATEEATDLLSKLLVFHPARRLTAKQVMEHPYFSKYRDAAEEADAPDPFVWNHSHIETKEQLREDLWRVVEAHSQSNG
Complex: 4VB_A_2(5BUJ) / Model_17(5BUJ/A) = [6.3] Download692.0923.72MAQLVPLVELPSGKKIYSVRGQQFEVDRQYDLVKVVGFGACGTVCSAVANGSGERVAIKRLSRVFGDLREGKRILREMEIMTSLKHNNLIRLHHFMRPQSKETFEDIYLVMDLYDTDLNRIIRSRQKLTDEHLQYFMIQAFRGLHYLHSAKVMHRDLKPSNLLVNADCALAICDFGLARDDQVMSSSDLTQYVVTRWYRPPEVLGMGSNQYTSAVDVWSLGLIFAELMLGRTLLPGTDYIGQLVMIVNLLGSPSIDDMEFLSSEAKAFILSQPRRPALSFRDLFPMATEEATDLLSKLLVFHPARRLTAKQVMEHPYFSKYRDAAEEADAPDPFVWNHSHIETKEQLREDLWRVVEAHSQSNG
Consensus
[pKd Mean = 7.52]
-846
(s=99)
16
(s=5)
MAQLVPLVELPSGKKIYSVRGQQFEVDRQYDLVKVVGFGACGTVCSAVANGSGERVAIKRLSRVFGDLREGKRILREMEIMTSLKHNNLIRLHHFMRPQSKETFEDIYLVMDLYDTDLNRIIRSRQKLTDEHLQYFMIQAFRGLHYLHSAKVMHRDLKPSNLLVNADCALAICDFGLARDDQVMSSSDLTQYVVTRWYRPPEVLGMGSNQYTSAVDVWSLGLIFAELMLGRTLLPGTDYIGQLVMIVNLLGSPSIDDMEFLSSEAKAFILSQPRRPALSFRDLFPMATEEATDLLSKLLVFHPARRLTAKQVMEHPYFSKYRDAAEEADAPDPFVWNHSHIETKEQLREDLWRVVEAHSQSNG



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]
PHE24CZ3143[C],
LYS34O1141[C],
VAL35O21141[F], 2[O], 2[N], 16[C],
VAL35C16143[O], 12[C], 1[N],
VAL36O135141[F], 7[O], 26[N], 101[C],
VAL36C153141[F], 7[O], 30[N], 115[C],
VAL36CG2200141[F], 6[O], 51[N], 141[C],
VAL36N74141[F], 4[O], 13[N], 56[C],
VAL36CA135141[F], 7[O], 29[N], 98[C],
VAL36CB207141[F], 7[O], 51[N], 148[C],
VAL36CG1219141[F], 7[O], 52[N], 158[C],
GLY37C1111414[O], 14[N], 81[C], 2[P],
GLY37N151141[F], 8[O], 30[N], 111[C], 1[P],
GLY37CA1361411[O], 24[N], 100[C], 1[P],
GLY37O107149[O], 13[N], 83[C], 2[P],
PHE38CG39147[O], 2[N], 28[C], 2[P],
PHE38CE16141[O], 5[C],
PHE38C961415[O], 66[C], 10[N], 3[P],
PHE38O1011416[O], 69[C], 11[N], 3[P],
PHE38CB53149[O], 2[N], 38[C], 2[P],
PHE38CD219144[O], 14[C], 1[P],
PHE38CE24141[O], 3[C],
PHE38CZ2142[C],
PHE38CA901413[O], 67[C], 6[N], 2[P],
PHE38N971414[O], 71[C], 9[N], 2[P],
PHE38CD130145[O], 2[N], 23[C],
GLY39C621410[O], 43[C], 5[N], 2[P],
GLY39N871414[O], 58[C], 10[N], 3[P],
GLY39CA851413[O], 55[C], 12[N], 3[P],
GLY39O51148[O], 3[N], 36[C], 2[P],
ALA40CA37146[O], 1[N], 27[C], 1[P],
ALA40C30144[O], 1[N], 22[C], 1[P],
ALA40N56148[O], 39[C], 5[N], 2[P],
ALA40O11149[C],
ALA40CB30143[O], 1[N], 23[C], 1[P],
CYS41CA44144[O], 4[N], 34[C],
CYS41CB48143[O], 9[N], 34[C],
CYS41C47144[O], 6[N], 35[C],
CYS41O54144[O], 6[N], 42[C],
CYS41N50145[O], 5[N], 37[C], 1[P],
CYS41SG44143[O], 7[N], 32[C],
GLY42CA34146[O], 1[N], 23[C], 2[P],
GLY42C51146[O], 5[N], 36[C], 2[P],
GLY42N49146[O], 4[N], 35[C], 2[P],
GLY42O70148[O], 49[C], 9[N], 2[P],
THR43CA44146[O], 2[N], 33[C], 1[P],
THR43O77146[O], 7[N], 61[C], 1[P],
THR43C95148[O], 12[N], 72[C], 1[P],
THR43OG110141[O], 9[C],
THR43CB15141[O], 14[C],
THR43CG214141[O], 13[C],
THR43N39145[O], 2[N], 29[C], 1[P],
VAL44C162144[O], 32[N], 124[C], 1[P],
VAL44CG12931413[O], 71[N], 207[C], 1[P],
VAL44CA2091410[O], 36[N], 161[C], 1[P],
VAL44O117144[O], 21[N], 91[C], 1[P],
VAL44CG22831418[O], 200[C], 60[N], 2[P],
VAL44CB2891414[O], 65[N], 207[C], 2[P],
VAL44N1491410[O], 24[N], 114[C], 1[P],
CYS45C108141[O], 71[C], 36[N],
CYS45CA32141[O], 7[N], 24[C],
CYS45N106142[O], 23[N], 80[C],
CYS45O152141[O], 49[N], 101[C],
SER46CB701442[C], 28[N],
SER46N591421[N], 38[C],
SER46OG23147[N], 16[C],
SER46CA591427[N], 32[C],
ARG55O4144[N],
VAL56CA421426[N], 16[C],
VAL56CB10142[C], 8[N],
VAL56O891434[N], 54[C],
VAL56C1011436[N], 64[C],
VAL56N2142[N],
ALA57C15814106[C], 51[N],
ALA57N1361487[C], 48[N],
ALA57CB221142[O], 55[N], 163[C],
ALA57O1341442[N], 91[C],
ALA57CA17614124[C], 51[N],
ILE58N15114102[C], 48[N],
ILE58CG26146[C],
ILE58O114141[O], 93[C], 19[N],
ILE58CA891466[C], 22[N],
ILE58CD14144[C],
ILE58CG18148[C],
ILE58CB141414[C],
ILE58C1161494[C], 21[N],
LYS59CG1961411[O], 36[N], 145[C], 1[P],
LYS59N123147[O], 19[N], 96[C],
LYS59NZ1881414[O], 132[C], 37[N], 2[P],
LYS59C54145[O], 43[C], 5[N],
LYS59CB1821410[O], 138[C], 30[N], 1[P],
LYS59CD2101414[O], 38[N], 153[C], 2[P],
LYS59CE1961414[O], 140[C], 37[N], 2[P],
LYS59O31143[O], 1[N], 27[C],
LYS59CA1371410[O], 104[C], 21[N], 1[P],
ARG60CG4144[C],
ARG60CA181416[C],
ARG60CB101410[C],
ARG60C19141[O], 16[C],
ARG60N32142[O], 28[C],
ARG60O25141[O], 1[N], 20[C], 1[P],
LEU61O5143[C],
LEU61CD144148[O], 3[N], 32[C],
LEU61C9147[C],
LEU61CG39147[O], 29[C], 1[N], 1[P],
LEU61CA18141[O], 15[C],
LEU61CB19141[O], 16[C],
LEU61CD2551410[O], 37[C], 4[N], 2[P],
LEU61N171415[C],
SER62OG1141[C],
SER62C2142[C],
SER62CB2141[C],
SER62O2142[C],
SER62CA3142[C],
SER62N9147[C],
ARG63CB2142[C],
ARG63CA2142[C],
ARG63N2142[C],
ARG63CZ17143[O], 12[C], 1[P],
ARG63CG3142[C],
ARG63NE13142[O], 10[C],
ARG63CD6145[C],
GLU70OE111149[C],
GLU70CG2142[C],
GLU70O2142[C],
GLU70CD4142[C],
GLU70CB2142[C],
GLU70OE24142[C],
GLU70CA2142[C],
ARG73CD3142[C],
ARG73NE3143[C],
ARG73CB2142[C],
ARG73CZ4144[C],
ILE74CG13142[C],
ILE74CD1121410[C],
GLU77OE198149[O], 71[C], 15[N], 1[P],
GLU77CG31145[O], 4[N], 22[C],
GLU77CD79147[O], 12[N], 58[C],
GLU77CB10143[O], 2[N], 5[C],
GLU77OE298148[O], 14[N], 73[C],
MET81CE54146[O], 37[C], 10[N],
MET81SD31145[O], 5[N], 21[C],
MET81CG6142[O], 4[C],
ILE90CG2128146[O], 29[N], 92[C],
ILE90CG1153146[O], 43[N], 103[C],
ILE90CD1151142[O], 103[C], 45[N],
ILE90C13147[C], 6[N],
ILE90CA35141[O], 22[C], 11[N],
ILE90N3141[N], 2[C],
ILE90CB119146[O], 81[C], 31[N],
ARG91N13146[C], 7[N],
ARG91C8144[C], 4[N],
ARG91O37141[O], 8[N], 27[C],
LEU92CG5145[C],
LEU92CD220142[O], 1[N], 16[C],
LEU92CB4144[C],
LEU92N2142[C],
LEU92CA4144[C],
LEU92CD17147[C],
HIS93N1141[C],
HIS93ND11141[N],
HIS93CE11141[N],
HIS94O4144[C],
PHE95CD22142[C],
PHE95CZ2142[C],
PHE95CE23143[C],
ILE107O5145[C],
TYR108C7147[C],
TYR108CA5145[C],
TYR108O5145[C],
TYR108CB1141[C],
LEU109CG16143[O], 1[N], 12[C],
LEU109N121412[C],
LEU109CB32143[O], 3[N], 25[C],
LEU109CD211141[N], 10[C],
LEU109C241421[C], 2[N],
LEU109CA13141[N], 12[C],
LEU109CD127145[O], 3[N], 19[C],
LEU109O59142[O], 45[C], 11[N],
VAL110CB6146[C],
VAL110CG26146[C],
VAL110CG15145[C],
VAL110N18141[N], 16[C],
VAL110O291420[C], 8[N],
VAL110CA271420[C], 6[N],
VAL110C471410[N], 36[C],
MET111N881459[C], 28[N],
MET111CE196147[O], 48[N], 140[C],
MET111O1141473[C], 40[N],
MET111CG147146[O], 45[N], 95[C],
MET111CA1021467[C], 34[N],
MET111SD196147[O], 129[C], 59[N],
MET111C1111473[C], 37[N],
MET111CB158146[O], 107[C], 44[N],
ASP112OD210148[N], 2[C],
ASP112CB691426[N], 42[C],
ASP112O17514125[C], 49[N],
ASP112CA851429[N], 55[C],
ASP112OD112142[C], 10[N],
ASP112C1331487[C], 45[N],
ASP112N971466[C], 30[N],
ASP112CG261412[C], 14[N],
LEU113CD21071436[N], 71[C],
LEU113CG154141[F], 1[O], 46[N], 105[C],
LEU113C16014110[C], 49[N],
LEU113CA15814107[C], 50[N],
LEU113O1231438[N], 84[C],
LEU113CD1179141[F], 3[O], 54[N], 120[C],
LEU113CB1321440[N], 91[C],
LEU113N1211479[C], 41[N],
TYR114N193141[F], 4[O], 57[N], 130[C],
TYR114CZ1231478[C], 44[N],
TYR114CE1175141[O], 122[C], 51[N],
TYR114CG186141[F], 3[O], 125[C], 56[N],
TYR114CD21261485[C], 40[N],
TYR114C175141[F], 4[O], 52[N], 117[C],
TYR114CE21011437[N], 63[C],
TYR114O184141[F], 4[O], 51[N], 127[C],
TYR114CD1208142[O], 57[N], 148[C],
TYR114CB195141[F], 4[O], 56[N], 133[C],
TYR114CA180141[F], 4[O], 122[C], 52[N],
ASP115OD224141[F], 1[O], 3[N], 19[C],
ASP115N152141[F], 4[O], 47[N], 100[C],
ASP115O128141[F], 5[O], 38[N], 84[C],
ASP115OD143141[F], 1[O], 31[C], 10[N],
ASP115CB81141[F], 3[O], 52[C], 25[N],
ASP115C140141[F], 4[O], 41[N], 94[C],
ASP115CA128141[F], 4[O], 40[N], 83[C],
ASP115CG44141[F], 1[O], 9[N], 33[C],
THR116CA138141[F], 5[O], 40[N], 92[C],
THR116CG264141[F], 4[O], 9[N], 50[C],
THR116OG174141[F], 5[O], 12[N], 56[C],
THR116C158141[F], 5[O], 42[N], 110[C],
THR116N146141[F], 5[O], 43[N], 97[C],
THR116O182141[F], 5[O], 52[N], 124[C],
THR116CB83141[F], 5[O], 14[N], 63[C],
ASP117OD2178141[F], 12[O], 126[C], 37[N], 2[P],
ASP117C54141[F], 5[O], 6[N], 42[C],
ASP117CG166141[F], 9[O], 30[N], 125[C], 1[P],
ASP117CB194141[F], 8[O], 42[N], 143[C],
ASP117N134141[F], 5[O], 35[N], 93[C],
ASP117CA122141[F], 5[O], 27[N], 89[C],
ASP117OD1102141[F], 8[O], 15[N], 78[C],
ASP117O45141[F], 4[O], 6[N], 34[C],
LEU118N31141[F], 4[O], 5[N], 21[C],
ASN119CB10144[O], 1[N], 5[C],
ASN119CG1141[O],
ASN119ND25144[O], 1[C],
ASN119N3141[O], 1[C], 1[N],
ARG120CA20141[F], 5[O], 5[N], 9[C],
ARG120C4141[F], 1[O], 2[C],
ARG120CG56141[F], 6[O], 7[N], 42[C],
ARG120CB46141[F], 5[O], 6[N], 34[C],
ARG120N24141[F], 5[O], 5[N], 13[C],
ARG120NE85141[F], 6[O], 15[N], 63[C],
ARG120CZ105141[F], 6[O], 21[N], 77[C],
ARG120CD82141[F], 6[O], 12[N], 63[C],
ILE121CG11141[F],
ILE121N4141[F], 1[O], 2[C],
ARG123CZ1141[O],
HIS154NE23142[O], 1[C],
HIS154CE14143[O], 1[C],
ASP156OD15144[O], 1[P],
ASP156O8144[O], 3[C], 1[P],
ASP156OD222145[O], 14[C], 1[N], 2[P],
ASP156CB5144[O], 1[C],
ASP156CG10144[O], 4[C], 1[N], 1[P],
ASP156C2142[O],
LYS158CE36146[O], 24[C], 4[N], 2[P],
LYS158NZ34146[O], 22[C], 4[N], 2[P],
LYS158CB3142[O], 1[P],
LYS158N1141[O],
LYS158CG14145[O], 7[C], 1[N], 1[P],
LYS158CA1141[O],
LYS158O6141[O], 4[C], 1[P],
LYS158CD14145[O], 7[C], 1[N], 1[P],
LYS158C1141[O],
PRO159CA1141[O],
PRO159N1141[O],
PRO159C8142[O], 5[C], 1[P],
PRO159O12143[O], 1[N], 8[C],
SER160C1351411[O], 96[C], 25[N], 3[P],
SER160OG661412[O], 40[C], 11[N], 3[P],
SER160N20144[O], 1[N], 14[C], 1[P],
SER160CA76148[O], 55[C], 12[N], 1[P],
SER160O2211421[O], 157[C], 40[N], 3[P],
SER160CB841411[O], 56[C], 14[N], 3[P],
ASN161N82148[O], 58[C], 15[N], 1[P],
ASN161CG941414[O], 61[C], 16[N], 3[P],
ASN161O75146[O], 13[N], 56[C],
ASN161OD11131418[O], 76[C], 16[N], 3[P],
ASN161C81147[O], 14[N], 59[C], 1[P],
ASN161ND2921412[O], 62[C], 16[N], 2[P],
ASN161CB801412[O], 54[C], 13[N], 1[P],
ASN161CA1071413[O], 74[C], 19[N], 1[P],
LEU162C47141[O], 4[N], 42[C],
LEU162N37142[O], 5[N], 30[C],
LEU162CA7141[N], 6[C],
LEU162O50142[O], 8[N], 40[C],
LEU163CB230141[F], 5[O], 63[N], 160[C],
LEU163C109141[O], 33[N], 75[C],
LEU163CA191141[F], 4[O], 57[N], 128[C],
LEU163O15146[N], 9[C],
LEU163N135141[O], 35[N], 99[C],
LEU163CD12781413[O], 71[N], 193[C],
LEU163CG276141[F], 10[O], 69[N], 195[C],
LEU163CD2297141[F], 15[O], 71[N], 208[C], 1[P],
VAL164N118141[F], 4[O], 37[N], 76[C],
VAL164CG11141[C],
VAL164CG22142[C],
VAL164C66141[F], 21[N], 44[C],
VAL164CA33149[N], 24[C],
VAL164O113141[F], 3[O], 74[C], 35[N],
VAL164CB5145[C],
ASN165N6142[N], 4[C],
ASN165OD17143[C], 4[N],
ASN165CA3141[N], 2[C],
ALA171CB16146[C], 10[N],
ALA171O17143[N], 14[C],
ILE172O14142[O], 12[C],
ILE172CA1141[C],
ILE172C19143[O], 2[N], 14[C],
CYS173C1241410[O], 94[C], 20[N],
CYS173N98146[O], 16[N], 76[C],
CYS173CB2091410[O], 52[N], 146[C],
CYS173CA1391410[O], 28[N], 100[C],
CYS173O991410[O], 70[C], 19[N],
CYS173SG2581415[O], 181[C], 59[N], 2[P],
ASP174OD11261418[O], 85[C], 18[N], 3[P],
ASP174CG1291418[O], 87[C], 19[N], 3[P],
ASP174C81149[O], 58[C], 14[N],
ASP174N1321410[O], 101[C], 20[N], 1[P],
ASP174OD21291418[O], 87[C], 19[N], 3[P],
ASP174CA1201411[O], 88[C], 19[N], 2[P],
ASP174CB1341416[O], 95[C], 20[N], 3[P],
ASP174O60149[O], 38[C], 12[N], 1[P],
PHE175CE11141[O],
PHE175CA12145[O], 1[N], 6[C],
PHE175C5144[O], 1[C],
PHE175CG1141[O],
PHE175CB3143[O],
PHE175N54147[O], 10[N], 37[C],
PHE175CD16145[O], 1[C],
GLY176O1141[C],
GLY176N37147[O], 4[N], 24[C],
GLY176CA23146[O], 16[C],
GLY176C4142[C],
LEU177CG1141[O],
LEU177CD11141[O],
VAL193CG11141[O],
VAL194CB5143[O], 1[N], 1[P],
VAL194CG28145[O], 1[N], 2[P],
VAL194CA1141[O],
VAL194C1141[O],
VAL194N1141[O],
VAL194CG14143[O], 1[P],
THR195OG13143[O],
THR195N1141[O],
Total = 358



Download csv file of statistical distribution of contacts