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 :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: 4V8_A_2(5BUE) / Model_5(5BUE/A) = [8.1] Download1053.0118.09MPATKSLAELQAEVCRLDDRYLLERIIGAGSYGVVIRARDTKSDNRLVAMKRVNKEIFEEVILAKRILREIKLLAHFNDDNIIGLRNILTPEDPENFDHFYIVMDIMETDLKQVLRSGQELTEAHIQFFIYQALRALHIIHSAGVIHRDITPANILVNTNCDLKICDFGLAKEENDQGEYMTDYVTMRWYRAPELVMEDKDYSAQIDVWGIGCILGELLGSRPLFQGKDRVNQLDKIVDVIGTPSEEDINSVGSSAAQKYLKKKSHRPQADWRQRYPTASPEALDLLRHMLVFNPKRRITVLQAMRHPFLEQLHDDADDNLSYALFRFDENEQKTIVDVKRAIYEESVKFHNEHPSSMRATTMYSAFNTPSVAAPSVATEGEGRSAQQTIEKNIPENVADGNFDREQV
Complex: 82A_A_3(2OJJ) / Model_20(2OJJ/A) = [7.6] Download977.1423.19MPATKSLAELQAEVCRLDDRYLLERIIGAGSYGVVIRARDTKSDNRLVAMKRVNKEIFEEVILAKRILREIKLLAHFNDDNIIGLRNILTPEDPENFDHFYIVMDIMETDLKQVLRSGQELTEAHIQFFIYQALRALHIIHSAGVIHRDITPANILVNTNCDLKICDFGLAKEENDQGEYMTDYVTMRWYRAPELVMEDKDYSAQIDVWGIGCILGELLGSRPLFQGKDRVNQLDKIVDVIGTPSEEDINSVGSSAAQKYLKKKSHRPQADWRQRYPTASPEALDLLRHMLVFNPKRRITVLQAMRHPFLEQLHDDADDNLSYALFRFDENEQKTIVDVKRAIYEESVKFHNEHPSSMRATTMYSAFNTPSVAAPSVATEGEGRSAQQTIEKNIPENVADGNFDREQV
Complex: 35X_A_2(4QP9) / Model_11(4QP9/A) = [7.3] Download928.5618.52MPATKSLAELQAEVCRLDDRYLLERIIGAGSYGVVIRARDTKSDNRLVAMKRVNKEIFEEVILAKRILREIKLLAHFNDDNIIGLRNILTPEDPENFDHFYIVMDIMETDLKQVLRSGQELTEAHIQFFIYQALRALHIIHSAGVIHRDITPANILVNTNCDLKICDFGLAKEENDQGEYMTDYVTMRWYRAPELVMEDKDYSAQIDVWGIGCILGELLGSRPLFQGKDRVNQLDKIVDVIGTPSEEDINSVGSSAAQKYLKKKSHRPQADWRQRYPTASPEALDLLRHMLVFNPKRRITVLQAMRHPFLEQLHDDADDNLSYALFRFDENEQKTIVDVKRAIYEESVKFHNEHPSSMRATTMYSAFNTPSVAAPSVATEGEGRSAQQTIEKNIPENVADGNFDREQV
Complex: 6QB_A_2(5K4I) / Model_12(5K4I/A) = [6.8] Download1098.7816.86MPATKSLAELQAEVCRLDDRYLLERIIGAGSYGVVIRARDTKSDNRLVAMKRVNKEIFEEVILAKRILREIKLLAHFNDDNIIGLRNILTPEDPENFDHFYIVMDIMETDLKQVLRSGQELTEAHIQFFIYQALRALHIIHSAGVIHRDITPANILVNTNCDLKICDFGLAKEENDQGEYMTDYVTMRWYRAPELVMEDKDYSAQIDVWGIGCILGELLGSRPLFQGKDRVNQLDKIVDVIGTPSEEDINSVGSSAAQKYLKKKSHRPQADWRQRYPTASPEALDLLRHMLVFNPKRRITVLQAMRHPFLEQLHDDADDNLSYALFRFDENEQKTIVDVKRAIYEESVKFHNEHPSSMRATTMYSAFNTPSVAAPSVATEGEGRSAQQTIEKNIPENVADGNFDREQV
Complex: 4V9_A_3(5BUI) / Model_6(5BUI/A) = [6.7] Download677.6821.26MPATKSLAELQAEVCRLDDRYLLERIIGAGSYGVVIRARDTKSDNRLVAMKRVNKEIFEEVILAKRILREIKLLAHFNDDNIIGLRNILTPEDPENFDHFYIVMDIMETDLKQVLRSGQELTEAHIQFFIYQALRALHIIHSAGVIHRDITPANILVNTNCDLKICDFGLAKEENDQGEYMTDYVTMRWYRAPELVMEDKDYSAQIDVWGIGCILGELLGSRPLFQGKDRVNQLDKIVDVIGTPSEEDINSVGSSAAQKYLKKKSHRPQADWRQRYPTASPEALDLLRHMLVFNPKRRITVLQAMRHPFLEQLHDDADDNLSYALFRFDENEQKTIVDVKRAIYEESVKFHNEHPSSMRATTMYSAFNTPSVAAPSVATEGEGRSAQQTIEKNIPENVADGNFDREQV
Consensus
[pKd Mean = 7.30]
-947
(s=147)
19
(s=2)
MPATKSLAELQAEVCRLDDRYLLERIIGAGSYGVVIRARDTKSDNRLVAMKRVNKEIFEEVILAKRILREIKLLAHFNDDNIIGLRNILTPEDPENFDHFYIVMDIMETDLKQVLRSGQELTEAHIQFFIYQALRALHIIHSAGVIHRDITPANILVNTNCDLKICDFGLAKEENDQGEYMTDYVTMRWYRAPELVMEDKDYSAQIDVWGIGCILGELLGSRPLFQGKDRVNQLDKIVDVIGTPSEEDINSVGSSAAQKYLKKKSHRPQADWRQRYPTASPEALDLLRHMLVFNPKRRITVLQAMRHPFLEQLHDDADDNLSYALFRFDENEQKTIVDVKRAIYEESVKFHNEHPSSMRATTMYSAFNTPSVAAPSVATEGEGRSAQQTIEKNIPENVADGNFDREQV



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]
GLU13CD1141[C],
GLU13OE11141[C],
GLU13OE21141[C],
ARG25CZ2142[C],
ARG25O2142[C],
ARG25CD1141[C],
ARG25NE1141[C],
ILE26O21141[F], 5[N], 15[C],
ILE26CG21141[C],
ILE26C191414[C], 3[N],
ILE27C157142[F], 6[O], 26[N], 122[C],
ILE27CA147142[F], 4[O], 26[N], 114[C],
ILE27CG2233142[F], 4[O], 53[N], 172[C],
ILE27CD1220141[F], 3[O], 53[N], 161[C],
ILE27CB220142[F], 4[O], 49[N], 164[C],
ILE27O140142[F], 6[O], 23[N], 108[C],
ILE27N91142[F], 2[O], 12[N], 74[C],
ILE27CG1213141[F], 3[O], 53[N], 154[C],
GLY28C114142[F], 8[O], 12[N], 88[C], 2[P],
GLY28O116142[F], 7[O], 12[N], 92[C], 1[P],
GLY28N157142[F], 5[O], 26[N], 122[C],
GLY28CA135142[F], 9[O], 19[N], 102[C], 1[P],
ALA29CA83142[F], 8[O], 2[N], 66[C], 2[P],
ALA29O108142[F], 13[O], 78[C], 11[N], 2[P],
ALA29CB41142[F], 3[O], 1[N], 33[C],
ALA29C99142[F], 13[O], 72[C], 8[N], 2[P],
ALA29N98142[F], 9[O], 6[N], 77[C], 2[P],
GLY30N87142[F], 11[O], 62[C], 7[N], 3[P],
GLY30C63142[F], 7[O], 46[C], 3[N], 3[P],
GLY30O43142[F], 5[O], 31[C], 2[N], 1[P],
GLY30CA88142[F], 14[O], 57[C], 9[N], 3[P],
SER31CA38142[F], 6[O], 24[C], 2[N], 2[P],
SER31C34141[F], 5[O], 22[C], 2[N], 2[P],
SER31OG36141[F], 5[O], 24[C], 3[N], 2[P],
SER31N59142[F], 8[O], 41[C], 3[N], 3[P],
SER31O17141[F], 3[O], 11[C],
SER31CB31141[F], 5[O], 19[C], 2[N], 2[P],
TYR32CD168141[F], 4[O], 9[N], 52[C],
TYR32CD278141[F], 7[O], 54[C], 12[N], 2[P],
TYR32C61142[F], 7[O], 41[C], 7[N], 2[P],
TYR32CG69141[F], 7[O], 48[C], 10[N], 1[P],
TYR32CE177141[F], 3[O], 9[N], 62[C],
TYR32N58142[F], 8[O], 36[C], 8[N], 2[P],
TYR32CB58141[F], 7[O], 36[C], 10[N], 2[P],
TYR32O56141[F], 7[O], 6[N], 38[C], 2[P],
TYR32CE286141[F], 6[O], 13[N], 63[C], 1[P],
TYR32CA51141[F], 5[O], 34[C], 7[N], 2[P],
TYR32CZ85141[F], 4[O], 12[N], 66[C],
GLY33N56142[F], 5[O], 38[C], 7[N], 2[P],
GLY33CA38142[F], 3[O], 1[N], 28[C], 2[P],
GLY33C55142[F], 5[O], 5[N], 37[C], 2[P],
GLY33O77142[F], 9[O], 51[C], 8[N], 3[P],
VAL34CG213142[F], 9[C],
VAL34N38142[F], 4[O], 28[C],
VAL34CB19142[F], 14[C],
VAL34C97142[F], 4[O], 14[N], 74[C], 1[P],
VAL34CA45142[F], 4[O], 36[C],
VAL34CG113142[F], 9[C],
VAL34O70142[F], 5[O], 9[N], 51[C],
VAL35O130141[F], 3[O], 20[N], 104[C],
VAL35CB305142[F], 18[O], 64[N], 216[C], 2[P],
VAL35CG2291142[F], 20[O], 205[C], 57[N], 3[P],
VAL35C164142[F], 2[O], 30[N], 127[C],
VAL35CA217142[F], 10[O], 35[N], 166[C], 1[P],
VAL35CG1307142[F], 15[O], 68[N], 218[C], 1[P],
VAL35N154142[F], 6[O], 23[N], 119[C], 1[P],
ILE36N110141[F], 1[O], 23[N], 83[C],
ILE36C1051431[N], 74[C],
ILE36CA361428[C], 7[N],
ILE36O1451499[C], 45[N],
ARG37CG951464[C], 31[N],
ARG37N561437[C], 19[N],
ARG37NE1101434[N], 76[C],
ARG37CA521429[C], 23[N],
ARG37CD871428[N], 59[C],
ARG37CB651439[C], 26[N],
ARG37CZ931427[N], 66[C],
ARG46O4141[C], 3[N],
VAL48O811430[N], 50[C],
VAL48CA391425[N], 14[C],
VAL48CB8143[C], 5[N],
VAL48N1141[N],
VAL48C911431[N], 59[C],
ALA49N1271481[C], 45[N],
ALA49C1461499[C], 46[N],
ALA49O1221439[N], 82[C],
ALA49CA16714118[C], 48[N],
ALA49CB217143[O], 54[N], 159[C],
MET50N1421496[C], 45[N],
MET50CB3143[C],
MET50C112141[O], 83[C], 27[N],
MET50CA791455[C], 23[N],
MET50O118141[F], 1[O], 90[C], 24[N],
LYS51NZ172142[F], 19[O], 115[C], 30[N], 3[P],
LYS51CG199142[F], 18[O], 140[C], 32[N], 3[P],
LYS51CA143142[F], 12[O], 101[C], 23[N], 1[P],
LYS51N115147[O], 23[N], 84[C],
LYS51CD205142[F], 19[O], 144[C], 33[N], 3[P],
LYS51CE183142[F], 19[O], 124[C], 31[N], 3[P],
LYS51CB189142[F], 14[O], 30[N], 136[C], 3[P],
LYS51O17143[O], 3[N], 9[C],
LYS51C45142[F], 5[O], 6[N], 30[C],
ARG52O30142[F], 3[O], 22[C], 1[P],
ARG52N17142[F], 13[C],
ARG52CA9141[F], 6[C],
ARG52C19142[F], 1[O], 14[C],
ARG52CB4141[F], 2[C],
VAL53CB16141[F], 1[O], 12[C],
VAL53CG219141[F], 4[O], 12[C], 1[P],
VAL53C4141[F], 1[C],
VAL53CG125141[F], 4[O], 18[C],
VAL53N11141[F], 1[O], 7[C],
VAL53CA13141[F], 1[O], 9[C],
ASN54C1141[C],
ASN54CA1141[C],
ASN54N4141[F], 1[C],
LYS55CE4143[C],
LYS55NZ2142[C],
LYS55CB1141[C],
LYS55N1141[C],
ILE57CG13142[O], 1[P],
ILE57CD14143[O], 1[P],
LEU63CD24141[O], 2[C],
LEU63CD11141[C],
LEU63O2141[O],
LEU63CB1141[C],
LEU63CG1141[C],
ARG66CD3141[O], 1[C],
ARG66C2142[O],
ARG66CZ4143[C],
ARG66CB3142[O],
ARG66NE3142[C],
ARG66CG1141[O],
ARG66O2142[O],
ILE67CA5143[O], 1[P],
ILE67C1141[O],
ILE67CG15143[O], 1[P],
ILE67CB5143[O], 1[P],
ILE67O1141[O],
ILE67N3142[O],
ILE67CD117145[O], 9[C], 1[N], 1[P],
GLU70OE1921416[O], 57[C], 15[N], 3[P],
GLU70CG311411[O], 18[C], 1[N], 1[P],
GLU70CD741414[O], 42[C], 14[N], 3[P],
GLU70C1141[O],
GLU70CB10149[O], 1[P],
GLU70N1141[O],
GLU70OE21011417[O], 63[C], 16[N], 3[P],
GLU70CA1141[O],
LEU74CD213144[O], 3[N], 6[C],
LEU74CG4144[O],
LEU74CD114145[O], 9[C],
ILE83CD1161146[O], 107[C], 47[N],
ILE83O1141[N],
ILE83CG1149147[O], 92[C], 49[N],
ILE83CB119147[O], 33[N], 78[C],
ILE83C161410[C], 6[N],
ILE83CG2123148[O], 33[N], 81[C],
ILE83CA45141[O], 30[C], 13[N],
ILE83N3142[C], 1[N],
GLY84N17149[C], 8[N],
GLY84O39142[O], 9[N], 27[C],
GLY84C10145[C], 5[N],
GLY84CA1141[N],
LEU85CD219144[O], 2[N], 12[C],
ILE102C18143[N], 14[C],
ILE102CA4141[C], 3[N],
ILE102O64145[O], 43[C], 15[N],
ILE102CB26146[O], 3[N], 16[C],
ILE102CG14142[O], 2[N],
ILE102CG234147[O], 3[N], 23[C],
ILE102CD117149[O], 3[C], 3[N], 1[P],
VAL103N11143[N], 7[C],
VAL103O211412[C], 8[N],
VAL103CA19146[N], 12[C],
VAL103C361424[C], 11[N],
MET104CB153147[O], 98[C], 47[N],
MET104C1111473[C], 37[N],
MET104O1151474[C], 40[N],
MET104N851454[C], 30[N],
MET104CA104142[O], 64[C], 37[N],
MET104SD1791412[O], 52[N], 113[C], 1[P],
MET104CE2011413[O], 49[N], 137[C], 1[P],
MET104CG134148[O], 81[C], 44[N],
ASP105OD29141[C], 8[N],
ASP105CA951463[C], 31[N],
ASP105CB801429[N], 50[C],
ASP105O17714129[C], 47[N],
ASP105OD113142[C], 11[N],
ASP105CG291413[C], 16[N],
ASP105N1031470[C], 32[N],
ASP105C1371491[C], 45[N],
ILE106CA15914109[C], 49[N],
ILE106O1191437[N], 81[C],
ILE106C16014113[C], 46[N],
ILE106CB1331492[C], 40[N],
ILE106CG2144141[F], 41[N], 101[C],
ILE106CD1871437[N], 49[C],
ILE106CG11301489[C], 40[N],
ILE106N1231481[C], 41[N],
MET107CE751431[N], 43[C],
MET107CB197141[F], 1[O], 53[N], 141[C],
MET107CG190142[O], 133[C], 54[N],
MET107O198141[F], 2[O], 51[N], 143[C],
MET107CA182141[F], 1[O], 129[C], 50[N],
MET107N196141[F], 1[O], 56[N], 137[C],
MET107SD1131436[N], 76[C],
MET107C176141[F], 1[O], 123[C], 50[N],
GLU108OE122141[F], 6[N], 15[C],
GLU108C143141[F], 2[O], 39[N], 101[C],
GLU108OE212141[F], 3[N], 8[C],
GLU108CA130141[F], 1[O], 39[N], 89[C],
GLU108O134141[F], 2[O], 36[N], 95[C],
GLU108N148141[F], 1[O], 46[N], 100[C],
GLU108CD18141[F], 5[N], 12[C],
GLU108CG39141[F], 1[O], 10[N], 27[C],
GLU108CB74141[F], 1[O], 47[C], 25[N],
THR109O188141[F], 3[O], 51[N], 133[C],
THR109CB90141[F], 2[O], 17[N], 70[C],
THR109N151141[F], 2[O], 41[N], 107[C],
THR109CA148141[F], 3[O], 39[N], 105[C],
THR109OG182141[F], 2[O], 15[N], 64[C],
THR109CG265141[F], 1[O], 12[N], 51[C],
THR109C168141[F], 4[O], 43[N], 120[C],
ASP110OD2181141[F], 10[O], 35[N], 134[C], 1[P],
ASP110CG172141[F], 8[O], 26[N], 137[C],
ASP110C59141[F], 3[O], 9[N], 46[C],
ASP110OD1105141[F], 5[O], 18[N], 81[C],
ASP110CB200141[F], 6[O], 42[N], 151[C],
ASP110O50141[F], 3[O], 9[N], 37[C],
ASP110N148141[F], 4[O], 35[N], 108[C],
ASP110CA128141[F], 4[O], 26[N], 97[C],
LEU111N34141[F], 3[O], 7[N], 23[C],
LYS112CA1141[O],
LYS112N5142[O], 2[C], 1[N],
LYS112CG2142[O],
LYS112CD3143[O],
LYS112NZ1141[O],
LYS112C1141[C],
LYS112CB7142[O], 1[N], 4[C],
LYS112CE1141[O],
GLN113CG61141[F], 4[O], 9[N], 47[C],
GLN113NE2111141[F], 5[O], 15[N], 89[C],
GLN113CD93141[F], 5[O], 13[N], 74[C],
GLN113OE1107141[F], 5[O], 18[N], 83[C],
GLN113CA20141[F], 2[O], 7[N], 10[C],
GLN113C4141[F], 1[O], 1[C], 1[N],
GLN113CB56141[F], 3[O], 9[N], 43[C],
GLN113N26141[F], 3[O], 7[N], 15[C],
VAL114N2141[F], 1[O],
VAL114CG21141[F],
ARG116CZ1141[C],
HIS147NE22142[O],
HIS147CE12142[O],
ASP149CB2141[O], 1[N],
ASP149CG9145[O], 1[C], 1[N], 2[P],
ASP149OD14142[O], 1[C], 1[N],
ASP149O4142[O], 2[C],
ASP149OD223149[O], 10[C], 1[N], 3[P],
THR151O5142[O], 3[C],
THR151CB1141[C],
THR151OG13143[O],
THR151CG27142[O], 5[C],
PRO152C10144[O], 6[C],
PRO152CA1141[O],
PRO152O11143[O], 1[N], 7[C],
ALA153CA71149[O], 9[N], 52[C], 1[P],
ALA153N15145[O], 1[N], 9[C],
ALA153CB74149[O], 9[N], 54[C], 2[P],
ALA153C1241413[O], 20[N], 89[C], 2[P],
ALA153O2161418[O], 33[N], 162[C], 2[P],
ASN154ND2851416[O], 55[C], 11[N], 3[P],
ASN154N751411[O], 12[N], 51[C], 1[P],
ASN154OD11051420[O], 69[C], 13[N], 3[P],
ASN154CA1041417[O], 67[C], 18[N], 2[P],
ASN154C811410[O], 15[N], 55[C], 1[P],
ASN154O801410[O], 14[N], 55[C], 1[P],
ASN154CG891417[O], 56[C], 13[N], 3[P],
ASN154CB741413[O], 47[C], 12[N], 2[P],
ILE155C45143[O], 5[N], 37[C],
ILE155CA7142[O], 1[N], 4[C],
ILE155N38145[O], 6[N], 27[C],
ILE155O51143[O], 10[N], 38[C],
LEU156CB241141[F], 5[O], 65[N], 169[C],
LEU156CD2291141[F], 17[O], 68[N], 202[C], 1[P],
LEU156O9145[N], 4[C],
LEU156N133143[O], 30[N], 100[C],
LEU156C1071433[N], 74[C],
LEU156CA187141[F], 3[O], 53[N], 129[C],
LEU156CG284141[F], 15[O], 68[N], 198[C], 1[P],
LEU156CD12821416[O], 67[N], 197[C], 1[P],
VAL157O112141[F], 1[O], 72[C], 38[N],
VAL157N112141[F], 1[O], 75[C], 35[N],
VAL157C62141[F], 20[N], 41[C],
VAL157CA30148[N], 22[C],
VAL157CB1141[C],
ASN158N5143[N], 2[C],
ASN158CA3143[N],
ASN158OD15143[C], 2[N],
LYS164NZ1141[N],
LYS164CG1141[N],
LYS164CB15148[N], 7[C],
LYS164CD221415[N], 7[C],
LYS164O141411[C], 3[N],
ILE165O20145[O], 1[N], 14[C],
ILE165CA1141[C],
ILE165C27146[O], 2[N], 19[C],
CYS166N1031411[O], 18[N], 73[C], 1[P],
CYS166O891415[O], 56[C], 17[N], 1[P],
CYS166CB2031415[O], 47[N], 139[C], 1[P],
CYS166C1201416[O], 83[C], 19[N], 2[P],
CYS166SG2531417[O], 180[C], 53[N], 2[P],
CYS166CA1311413[O], 24[N], 92[C], 1[P],
ASP167OD2118141[F], 20[O], 78[C], 14[N], 3[P],
ASP167N1351417[O], 95[C], 20[N], 3[P],
ASP167C801416[O], 50[C], 11[N], 3[P],
ASP167CG118141[F], 19[O], 78[C], 15[N], 3[P],
ASP167OD1104141[F], 18[O], 68[C], 12[N], 3[P],
ASP167O611415[O], 34[C], 9[N], 3[P],
ASP167CA1201419[O], 79[C], 19[N], 3[P],
ASP167CB1311420[O], 88[C], 19[N], 3[P],
PHE168CA16149[O], 4[C], 2[N], 1[P],
PHE168C8146[O], 1[N], 1[P],
PHE168CB3143[O],
PHE168CD16145[O], 1[C],
PHE168O4142[O], 1[N], 1[P],
PHE168CD21141[O],
PHE168CE11141[O],
PHE168N591414[O], 33[C], 9[N], 3[P],
PHE168CG1141[O],
GLY169N321411[O], 16[C], 2[N], 3[P],
GLY169CA14147[O], 4[C], 1[N], 2[P],
GLY169C5143[O], 1[N], 1[P],
GLY169O5143[O], 1[N], 1[P],
LEU170CB4142[O], 1[N], 1[P],
LEU170CD23142[O], 1[P],
LEU170CG4142[O], 1[N], 1[P],
LEU170CD14142[O], 1[N], 1[P],
LEU170N4142[O], 1[N], 1[P],
LEU170CA3142[O], 1[P],
THR186CB1141[C],
THR186OG11141[C],
MET187CE1141[O],
MET187SD1141[O],
MET187CG1141[O],
Total = 345



Download csv file of statistical distribution of contacts