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 :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: GD9_A_3(2Y3A) / Model_1(2Y3A/A) = [6.6] Download1621.8820.62MSLRVRLRVPKQWDRFQVNIDEELQQEELSRTLTEREIDDFNRRNLHSVSELSDHLRLLVFGSDECVTCSEDICAAVEYIVGPQRRWNSSCDEVCEFRRAISRAYLNEWKAFQSVHPSVPERLATRSLPQVFSVPPLQKAQMDLLMQMCPRNAETGDGSISMRLWYLDSAGSRCSTRRRFPFDTAADDAIRLTMSSAREFASMREKTDDTPLIFVFRVKGRNEYIYGSQPLINYRYIRHCVSKRAEIDLVVEPKEATLFAVPLFRPSYPSRTLASPSDADASKSSTSEICLWDLTSKLSIRIVGGFEKLAISASRMKDENVRDSSSLYFAVLVEAYVGTWRCCEPQITDWQLCENAKNSHSLAARVYWKDGGTVTFSIDLSNVPRELKLCFTLVASSTDRIVGARAATAEEVIAAVEVNTKKTDDQGHSVFFLGTAATQLFDYAAKMRMGMWRIYLWEGKTRANPIGLNSINPDSNACTFEVEFPCFDKPVFFPSGRPPKRKEEDARRNFADREAALSSYLINNEVEQLRQLKRVLMYDPLVHLSSDDKTILWKYREMLLGQPKAMAKVMSAVNWLMPFDVYEAHCLLRRWSPLAAFDALELLDAHYADLAVREQAVEYIDKMSDYELRGCILQLVQVLKYEPYHYSALARFLLRRSLRSNHIIGHYVFWYLAAEVKNLTICERHGLLLEELIKRSPHRLDYVRQVYVCNELLKCALRVQRAPKKDRVKCLRASLAKVRFPHRFTLALNPSVECCAVDIDECKVMESKKFPLWLAFRNHLDQDEHFFIIFKSGDDLRQDLLTLQLLEFMDSLWKASGLDLHLIPYGCISTGEGVGMIEVVLNSDTIANITRREGGAQAAFNVDPIINWLRQFNHDRGEVERCLWNFVLSVAGYTVATYVLGIGDRHNDNIMLRQDGTLFHIDFGHFLGNFKTKFGIKRETAPFIFTPMYLYAMGGSSSPIFKYFVDVACRAYNALRRHSSALMMLFMLMLSTGIPELQTLEDIEWLRTVLLLNRTDEEASDHYKGLINDALGNFRTLLNDYIHIMVH
Complex: ATP_A_2(1E8X) / Model_58(1E8X/A) = [4.8] Download1506.6414.83MSLRVRLRVPKQWDRFQVNIDEELQQEELSRTLTEREIDDFNRRNLHSVSELSDHLRLLVFGSDECVTCSEDICAAVEYIVGPQRRWNSSCDEVCEFRRAISRAYLNEWKAFQSVHPSVPERLATRSLPQVFSVPPLQKAQMDLLMQMCPRNAETGDGSISMRLWYLDSAGSRCSTRRRFPFDTAADDAIRLTMSSAREFASMREKTDDTPLIFVFRVKGRNEYIYGSQPLINYRYIRHCVSKRAEIDLVVEPKEATLFAVPLFRPSYPSRTLASPSDADASKSSTSEICLWDLTSKLSIRIVGGFEKLAISASRMKDENVRDSSSLYFAVLVEAYVGTWRCCEPQITDWQLCENAKNSHSLAARVYWKDGGTVTFSIDLSNVPRELKLCFTLVASSTDRIVGARAATAEEVIAAVEVNTKKTDDQGHSVFFLGTAATQLFDYAAKMRMGMWRIYLWEGKTRANPIGLNSINPDSNACTFEVEFPCFDKPVFFPSGRPPKRKEEDARRNFADREAALSSYLINNEVEQLRQLKRVLMYDPLVHLSSDDKTILWKYREMLLGQPKAMAKVMSAVNWLMPFDVYEAHCLLRRWSPLAAFDALELLDAHYADLAVREQAVEYIDKMSDYELRGCILQLVQVLKYEPYHYSALARFLLRRSLRSNHIIGHYVFWYLAAEVKNLTICERHGLLLEELIKRSPHRLDYVRQVYVCNELLKCALRVQRAPKKDRVKCLRASLAKVRFPHRFTLALNPSVECCAVDIDECKVMESKKFPLWLAFRNHLDQDEHFFIIFKSGDDLRQDLLTLQLLEFMDSLWKASGLDLHLIPYGCISTGEGVGMIEVVLNSDTIANITRREGGAQAAFNVDPIINWLRQFNHDRGEVERCLWNFVLSVAGYTVATYVLGIGDRHNDNIMLRQDGTLFHIDFGHFLGNFKTKFGIKRETAPFIFTPMYLYAMGGSSSPIFKYFVDVACRAYNALRRHSSALMMLFMLMLSTGIPELQTLEDIEWLRTVLLLNRTDEEASDHYKGLINDALGNFRTLLNDYIHIMVH
Consensus
[pKd Mean = 5.70]		-1564
(s=57)		17
(s=2)		MSLRVRLRVPKQWDRFQVNIDEELQQEELSRTLTEREIDDFNRRNLHSVSELSDHLRLLVFGSDECVTCSEDICAAVEYIVGPQRRWNSSCDEVCEFRRAISRAYLNEWKAFQSVHPSVPERLATRSLPQVFSVPPLQKAQMDLLMQMCPRNAETGDGSISMRLWYLDSAGSRCSTRRRFPFDTAADDAIRLTMSSAREFASMREKTDDTPLIFVFRVKGRNEYIYGSQPLINYRYIRHCVSKRAEIDLVVEPKEATLFAVPLFRPSYPSRTLASPSDADASKSSTSEICLWDLTSKLSIRIVGGFEKLAISASRMKDENVRDSSSLYFAVLVEAYVGTWRCCEPQITDWQLCENAKNSHSLAARVYWKDGGTVTFSIDLSNVPRELKLCFTLVASSTDRIVGARAATAEEVIAAVEVNTKKTDDQGHSVFFLGTAATQLFDYAAKMRMGMWRIYLWEGKTRANPIGLNSINPDSNACTFEVEFPCFDKPVFFPSGRPPKRKEEDARRNFADREAALSSYLINNEVEQLRQLKRVLMYDPLVHLSSDDKTILWKYREMLLGQPKAMAKVMSAVNWLMPFDVYEAHCLLRRWSPLAAFDALELLDAHYADLAVREQAVEYIDKMSDYELRGCILQLVQVLKYEPYHYSALARFLLRRSLRSNHIIGHYVFWYLAAEVKNLTICERHGLLLEELIKRSPHRLDYVRQVYVCNELLKCALRVQRAPKKDRVKCLRASLAKVRFPHRFTLALNPSVECCAVDIDECKVMESKKFPLWLAFRNHLDQDEHFFIIFKSGDDLRQDLLTLQLLEFMDSLWKASGLDLHLIPYGCISTGEGVGMIEVVLNSDTIANITRREGGAQAAFNVDPIINWLRQFNHDRGEVERCLWNFVLSVAGYTVATYVLGIGDRHNDNIMLRQDGTLFHIDFGHFLGNFKTKFGIKRETAPFIFTPMYLYAMGGSSSPIFKYFVDVACRAYNALRRHSSALMMLFMLMLSTGIPELQTLEDIEWLRTVLLLNRTDEEASDHYKGLINDALGNFRTLLNDYIHIMVH



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]
ARG721CZ221[O], 1[N],
ARG721NE121[O],
ARG721CD121[O],
LYS725CD121[O],
LYS725NZ221[O], 1[C],
LYS725CE321[S], 1[O], 1[C],
LYS763NZ1021[S], 4[O], 1[N], 4[C],
LYS763CE621[S], 2[O], 1[N], 2[C],
LYS763C421[S], 2[O], 1[C],
LYS763O321[S], 2[O],
LYS763CD821[S], 2[O], 1[N], 4[C],
LYS763CG521[S], 2[O], 1[N], 1[C],
LYS763CB521[S], 2[O], 1[N], 1[C],
LYS763CA421[S], 2[O], 1[C],
LYS763N121[O],
VAL764O1021[S], 2[O], 2[N], 5[C],
VAL764CB321[S], 2[O],
VAL764CA621[S], 2[O], 1[N], 2[C],
VAL764C821[S], 2[O], 1[N], 4[C],
VAL764N521[S], 2[O], 1[N], 1[C],
VAL764CG2221[S], 1[O],
MET765SD5022[S], 9[O], 8[N], 30[C], 1[P],
MET765C1421[S], 5[O], 2[N], 6[C],
MET765N1221[S], 3[O], 2[N], 6[C],
MET765CG4022[S], 8[O], 7[N], 22[C], 1[P],
MET765CB3322[S], 8[O], 4[N], 18[C], 1[P],
MET765CE5322[S], 10[O], 8[N], 32[C], 1[P],
MET765CA2121[S], 5[O], 2[N], 13[C],
MET765O1121[S], 4[O], 1[N], 5[C],
GLU766CA1221[S], 3[O], 2[N], 6[C],
GLU766OE11121[S], 2[O], 2[N], 6[C],
GLU766CB1121[S], 3[O], 2[N], 5[C],
GLU766OE21121[S], 2[O], 2[N], 6[C],
GLU766C1721[S], 7[O], 1[N], 6[C], 2[P],
GLU766CG1121[S], 2[O], 2[N], 6[C],
GLU766CD1121[S], 2[O], 2[N], 6[C],
GLU766N1821[S], 5[O], 2[N], 10[C],
GLU766O1321[S], 6[O], 1[N], 4[C], 1[P],
SER767CA20211[O], 1[N], 5[C], 3[P],
SER767N2021[S], 9[O], 2[N], 6[C], 2[P],
SER767CB26212[O], 9[C], 2[N], 3[P],
SER767OG24212[O], 9[C], 3[P],
SER767C1327[O], 3[C], 3[P],
SER767O927[O], 2[P],
LYS768O423[O], 1[P],
LYS768CA1027[O], 3[P],
LYS768CD1329[O], 1[C], 3[P],
LYS768CE1329[O], 1[C], 3[P],
LYS768NZ17211[O], 3[C], 3[P],
LYS768N15210[O], 2[C], 3[P],
LYS768C926[O], 3[P],
LYS768CG927[O], 2[P],
LYS768CB1128[O], 3[P],
LYS769CD1128[O], 3[P],
LYS769C725[O], 2[P],
LYS769CB1128[O], 3[P],
LYS769N1229[O], 3[P],
LYS769CE1128[O], 3[P],
LYS769NZ826[O], 2[P],
LYS769O524[O], 1[P],
LYS769CA927[O], 2[P],
LYS769CG1229[O], 3[P],
PHE770C524[O], 1[P],
PHE770O121[O],
PHE770CA424[O],
PHE770N725[O], 2[P],
PRO771CG30211[O], 15[C], 2[N], 2[P],
PRO771CD20211[O], 7[C], 2[P],
PRO771CA1127[O], 2[C], 2[P],
PRO771CB2127[O], 10[C], 2[N], 2[P],
PRO771N1127[O], 2[C], 2[P],
PRO771O721[S], 5[O], 1[C],
PRO771C625[O], 1[P],
LEU772O222[O],
LEU772C121[O],
LEU772N121[O],
TRP773N121[O],
TRP773CZ32321[S], 5[O], 4[N], 13[C],
TRP773CD22322[S], 5[O], 4[N], 12[C],
TRP773CE32322[S], 5[O], 4[N], 12[C],
TRP773CE23322[S], 5[O], 7[N], 19[C],
TRP773CA121[O],
TRP773NE12722[S], 3[O], 5[N], 17[C],
TRP773CZ22822[S], 4[O], 6[N], 16[C],
TRP773CD12622[S], 3[O], 5[N], 16[C],
TRP773CB621[S], 3[O], 2[C],
TRP773CG2022[S], 3[O], 4[N], 11[C],
PHE787CB521[O], 2[N], 2[C],
PHE787C121[O],
PHE787CG121[C],
PHE787O921[O], 5[C], 3[N],
ILE789CB4025[O], 10[N], 24[C], 1[P],
ILE789CD14521[S], 8[O], 10[N], 25[C], 1[P],
ILE789O121[N],
ILE789CA1422[O], 5[N], 7[C],
ILE789N1421[O], 7[C], 6[N],
ILE789C221[O], 1[N],
ILE789CG14421[S], 7[O], 10[N], 25[C], 1[P],
ILE789CG23925[O], 9[N], 24[C], 1[P],
PHE790C121[O],
PHE790N121[O],
PHE790O121[O],
LYS791CD2729[O], 11[C], 4[N], 3[P],
LYS791NZ29211[O], 11[C], 4[N], 3[P],
LYS791O121[O],
LYS791N121[O],
LYS791CA322[O], 1[P],
LYS791CE2428[O], 10[C], 4[N], 2[P],
LYS791C121[O],
LYS791CG1627[O], 1[N], 6[C], 2[P],
LYS791CB1425[O], 1[N], 6[C], 2[P],
SER792N222[O],
SER792O423[O], 1[P],
SER792C222[O],
GLY793N121[O],
GLY793CA121[O],
GLY793O121[O],
GLY793C121[O],
ASP794CG15210[O], 2[C], 3[P],
ASP794CB1127[O], 2[C], 2[P],
ASP794OD11329[O], 1[C], 3[P],
ASP794CA322[O], 1[P],
ASP794C121[O],
ASP794N322[O], 1[P],
ASP794OD218210[O], 5[C], 3[P],
ASP795O221[N], 1[C],
LEU796C121[N],
LEU796CG822[N], 6[C],
LEU796CD11323[O], 2[N], 7[C], 1[P],
LEU796CA321[N], 2[C],
LEU796CB422[N], 2[C],
LEU796O121[N],
LEU796CD2922[N], 7[C],
ASP799O222[N],
ASP799OD21421[O], 4[N], 8[C], 1[P],
ASP799C322[N], 1[C],
ASP799OD1922[N], 7[C],
ASP799CB822[N], 6[C],
ASP799CA522[N], 3[C],
ASP799N422[N], 2[C],
ASP799CG1021[O], 2[N], 7[C],
LEU800N222[N],
LEU803CB222[N],
LEU803CD1923[N], 6[C],
LEU803CG422[N], 2[C],
LEU803CD2523[N], 2[C],
ILE823C121[N],
ILE823O421[O], 1[N], 2[C],
ILE823CG2621[O], 2[N], 3[C],
PRO824C121[N],
TYR825CE13021[O], 10[N], 19[C],
TYR825CZ3122[O], 10[N], 19[C],
TYR825CB1521[O], 9[C], 5[N],
TYR825CD12521[O], 9[N], 15[C],
TYR825N621[O], 2[N], 3[C],
TYR825CE22621[O], 9[N], 16[C],
TYR825CD22421[O], 9[N], 14[C],
TYR825CA721[O], 3[N], 3[C],
TYR825CG2221[O], 8[N], 13[C],
TYR825C621[O], 2[N], 3[C],
TYR825O821[O], 3[N], 4[C],
GLY826N421[O], 1[N], 2[C],
GLY826O1121[O], 5[N], 5[C],
GLY826C423[N], 1[C],
GLY826CA121[N],
CYS827N222[N],
CYS827CA321[C], 2[N],
CYS827SG622[N], 4[C],
CYS827CB623[N], 3[C],
MET836C422[N], 2[C],
MET836O321[C], 2[N],
ILE837CD13526[O], 9[N], 19[C], 1[P],
ILE837CG23725[O], 10[N], 21[C], 1[P],
ILE837CB3725[O], 10[N], 21[C], 1[P],
ILE837CA2221[O], 8[N], 13[C],
ILE837C2321[O], 9[N], 13[C],
ILE837N1224[N], 8[C],
ILE837O2021[O], 9[N], 10[C],
ILE837CG13024[O], 9[N], 16[C], 1[P],
GLU838C2021[O], 8[N], 11[C],
GLU838CB1021[O], 3[N], 6[C],
GLU838O2621[O], 9[N], 16[C],
GLU838CD521[O], 2[N], 2[C],
GLU838CA1621[O], 9[C], 6[N],
GLU838OE2421[O], 2[N], 1[C],
GLU838CG821[O], 2[N], 5[C],
GLU838OE1721[O], 2[N], 4[C],
GLU838N2221[O], 8[N], 13[C],
VAL839CB2121[S], 1[O], 7[N], 12[C],
VAL839O1321[O], 8[C], 4[N],
VAL839CG12221[S], 3[O], 6[N], 12[C],
VAL839N1921[O], 7[N], 11[C],
VAL839CA2121[S], 1[O], 7[N], 12[C],
VAL839C1721[O], 6[N], 10[C],
VAL839CG22821[S], 2[O], 8[N], 17[C],
VAL840CG11721[S], 1[O], 5[N], 10[C],
VAL840CB1621[O], 9[C], 6[N],
VAL840C1421[O], 8[C], 5[N],
VAL840CG21521[O], 5[N], 9[C],
VAL840N2121[S], 1[O], 7[N], 12[C],
VAL840CA1621[O], 6[N], 9[C],
VAL840O1921[S], 2[O], 6[N], 10[C],
LEU841CB121[C],
LEU841O521[O], 2[N], 2[C],
LEU841N1021[O], 3[N], 6[C],
LEU841C521[O], 2[N], 2[C],
LEU841CA521[O], 2[N], 2[C],
ASN842N521[O], 2[N], 2[C],
ASN842CA121[C],
ASN842C321[N], 2[C],
SER843N722[O], 2[N], 3[C],
SER843OG2021[S], 2[O], 11[C], 6[N],
SER843C1321[S], 2[O], 3[N], 7[C],
SER843O1821[S], 3[O], 3[N], 11[C],
SER843CB1921[S], 2[O], 5[N], 11[C],
SER843CA1121[S], 2[O], 2[N], 6[C],
ASP844CB321[S], 1[O], 1[C],
ASP844O1021[S], 1[O], 1[N], 7[C],
ASP844OD1722[O], 1[N], 4[C],
ASP844N1221[S], 2[O], 2[N], 7[C],
ASP844CG422[O], 2[C],
ASP844OD2321[O], 2[C],
ASP844CA1421[S], 2[O], 1[N], 10[C],
ASP844C1421[S], 2[O], 1[N], 10[C],
THR845C721[S], 2[O], 4[C],
THR845CG21721[S], 2[O], 1[N], 13[C],
THR845CA1621[S], 2[O], 2[N], 11[C],
THR845N2021[S], 2[O], 3[N], 14[C],
THR845OG13221[S], 4[O], 6[N], 21[C],
THR845CB2221[S], 3[O], 3[N], 15[C],
THR845O221[O], 1[C],
ILE846N121[O],
ASN848N121[C],
ASN848ND22322[S], 4[O], 2[N], 15[C],
ASN848OD11521[S], 2[O], 2[N], 10[C],
ASN848CB822[O], 1[N], 5[C],
ASN848CA222[C],
ASN848CG1521[S], 2[O], 2[N], 10[C],
ARG905CZ222[O],
HIS906NE2121[O],
HIS906ND1121[O],
HIS906N121[O],
HIS906C121[O],
HIS906CG221[O], 1[P],
HIS906CA121[O],
HIS906CB423[O], 1[P],
HIS906CD2322[O], 1[P],
HIS906O121[O],
ASN907C121[O],
ASP908CA1124[O], 6[C], 1[P],
ASP908O3521[S], 10[O], 4[N], 17[C], 3[P],
ASP908C2029[O], 1[N], 9[C], 1[P],
ASP908CG1529[O], 4[C], 2[P],
ASP908OD11126[O], 4[C], 1[P],
ASP908OD218211[O], 4[C], 3[P],
ASP908CB1125[O], 5[C], 1[P],
ASP908N121[O],
ASN909CA2126[O], 2[N], 11[C], 2[P],
ASN909ND223212[O], 2[N], 6[C], 3[P],
ASN909OD11228[O], 1[C], 3[P],
ASN909C622[O], 4[C],
ASN909N1326[O], 6[C], 1[P],
ASN909CG1529[O], 3[C], 3[P],
ASN909O621[O], 3[C], 2[N],
ASN909CB1726[O], 1[N], 8[C], 2[P],
ILE910N321[O], 2[C],
ILE910C221[O], 1[C],
ILE910O321[O], 2[C],
MET911N221[O], 1[C],
MET911CE3621[S], 4[O], 9[N], 22[C],
MET911CB2721[S], 2[O], 7[N], 17[C],
MET911CA921[S], 1[O], 2[N], 5[C],
MET911CG3421[S], 4[O], 8[N], 21[C],
MET911SD4121[S], 5[O], 9[N], 26[C],
ARG913CG221[O], 1[C],
PHE919CE11321[O], 8[C], 4[N],
PHE919CZ2321[S], 2[O], 7[N], 13[C],
PHE919CB221[N], 1[C],
PHE919CD21921[O], 7[N], 11[C],
PHE919CD1821[O], 2[N], 5[C],
PHE919CG1021[O], 2[N], 7[C],
PHE919CE22421[S], 2[O], 7[N], 14[C],
HIS920C1626[N], 10[C],
HIS920O2021[O], 7[N], 12[C],
ILE921CG15121[S], 10[O], 10[N], 28[C], 2[P],
ILE921CB4421[S], 5[O], 10[N], 27[C], 1[P],
ILE921N2521[O], 7[N], 17[C],
ILE921CD15221[S], 11[O], 10[N], 27[C], 3[P],
ILE921CG24421[S], 5[O], 10[N], 28[C],
ILE921CA3521[S], 2[O], 9[N], 22[C], 1[P],
ILE921O3024[O], 6[N], 18[C], 2[P],
ILE921C3526[O], 8[N], 20[C], 1[P],
ASP922OD237211[O], 5[N], 18[C], 3[P],
ASP922CB40211[O], 7[N], 19[C], 3[P],
ASP922OD135211[O], 15[C], 6[N], 3[P],
ASP922CA3429[O], 15[C], 7[N], 3[P],
ASP922N3929[O], 7[N], 20[C], 3[P],
ASP922O2229[O], 2[N], 8[C], 3[P],
ASP922CG39211[O], 6[N], 19[C], 3[P],
ASP922C2428[O], 3[N], 10[C], 3[P],
PHE923CD2822[N], 6[C],
PHE923CZ622[N], 4[C],
PHE923CE2822[N], 6[C],
PHE923C723[O], 1[N], 3[C],
PHE923CG622[N], 4[C],
PHE923O421[O], 1[N], 2[C],
PHE923CB622[N], 4[C],
PHE923N1725[O], 3[N], 7[C], 2[P],
PHE923CE1422[N], 2[C],
PHE923CA922[O], 2[N], 5[C],
PHE923CD1422[N], 2[C],
GLY924N924[O], 1[N], 3[C], 1[P],
GLY924C121[O],
GLY924CA523[O], 1[C], 1[P],
MET1045CE625[O], 1[P],
MET1045SD423[O], 1[P],
MET1045CG322[O], 1[P],
MET1045CB121[O],
Total = 318



Download csv file of statistical distribution of contacts