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] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: RRC_A_5(1UNL) / Model_31(1UNL/A) = [6.8] Download843.2414.11MRSSDPTPARPTGFQRYQRQHKVGEGSYGKVFLCTDVVEGGTVAVKTSQWNSGEEGLSVSSIREVSLLKEIRHPNVVRLLDLFTEEKKLCIVFERMEKDLRSVLSTRQTPIVGRKLKHMMYQLLSALHACHSRRVVHRDIKPGNILVSADEQTVKLADFGMGRAFGLALQSYTYRIATLYYRAPEVLLGDRYYLPSVDMWSMGCVMAELALRRALFRGEGEYSQLITIFGIMGTPNERVWPGVSRLPHYNAEFPSWVPTSLEKYIPTLDPEGIALLKAMLRYDPQRRITALQAMQHPFFDDVRDECEARLQQQQP
Complex: JWS_A_4(3PXZ) / Model_9(3PXZ/A) = [5.3] Download603.2620.32MRSSDPTPARPTGFQRYQRQHKVGEGSYGKVFLCTDVVEGGTVAVKTSQWNSGEEGLSVSSIREVSLLKEIRHPNVVRLLDLFTEEKKLCIVFERMEKDLRSVLSTRQTPIVGRKLKHMMYQLLSALHACHSRRVVHRDIKPGNILVSADEQTVKLADFGMGRAFGLALQSYTYRIATLYYRAPEVLLGDRYYLPSVDMWSMGCVMAELALRRALFRGEGEYSQLITIFGIMGTPNERVWPGVSRLPHYNAEFPSWVPTSLEKYIPTLDPEGIALLKAMLRYDPQRRITALQAMQHPFFDDVRDECEARLQQQQP
Complex: Z3R_A_6(4AU8) / Model_36(4AU8/A) = [5.1] Download658.1017.48MRSSDPTPARPTGFQRYQRQHKVGEGSYGKVFLCTDVVEGGTVAVKTSQWNSGEEGLSVSSIREVSLLKEIRHPNVVRLLDLFTEEKKLCIVFERMEKDLRSVLSTRQTPIVGRKLKHMMYQLLSALHACHSRRVVHRDIKPGNILVSADEQTVKLADFGMGRAFGLALQSYTYRIATLYYRAPEVLLGDRYYLPSVDMWSMGCVMAELALRRALFRGEGEYSQLITIFGIMGTPNERVWPGVSRLPHYNAEFPSWVPTSLEKYIPTLDPEGIALLKAMLRYDPQRRITALQAMQHPFFDDVRDECEARLQQQQP
Complex: ADP_A_4(3NIZ) / Model_43(3NIZ/A) = [4.6] Download938.5313.26MRSSDPTPARPTGFQRYQRQHKVGEGSYGKVFLCTDVVEGGTVAVKTSQWNSGEEGLSVSSIREVSLLKEIRHPNVVRLLDLFTEEKKLCIVFERMEKDLRSVLSTRQTPIVGRKLKHMMYQLLSALHACHSRRVVHRDIKPGNILVSADEQTVKLADFGMGRAFGLALQSYTYRIATLYYRAPEVLLGDRYYLPSVDMWSMGCVMAELALRRALFRGEGEYSQLITIFGIMGTPNERVWPGVSRLPHYNAEFPSWVPTSLEKYIPTLDPEGIALLKAMLRYDPQRRITALQAMQHPFFDDVRDECEARLQQQQP
Consensus
[pKd Mean = 5.45]		-760
(s=135)		16
(s=2)		MRSSDPTPARPTGFQRYQRQHKVGEGSYGKVFLCTDVVEGGTVAVKTSQWNSGEEGLSVSSIREVSLLKEIRHPNVVRLLDLFTEEKKLCIVFERMEKDLRSVLSTRQTPIVGRKLKHMMYQLLSALHACHSRRVVHRDIKPGNILVSADEQTVKLADFGMGRAFGLALQSYTYRIATLYYRAPEVLLGDRYYLPSVDMWSMGCVMAELALRRALFRGEGEYSQLITIFGIMGTPNERVWPGVSRLPHYNAEFPSWVPTSLEKYIPTLDPEGIALLKAMLRYDPQRRITALQAMQHPFFDDVRDECEARLQQQQP



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]
HIS21NE2541[O], 4[C],
HIS21O241[O], 1[C],
HIS21CE1746[C], 1[N],
HIS21C241[O], 1[C],
HIS21CB241[O], 1[C],
HIS21CG441[O], 3[C],
HIS21CD2641[S], 1[O], 1[N], 3[C],
HIS21ND1545[C],
LYS22N241[O], 1[C],
LYS22CA341[O], 2[C],
LYS22O1642[S], 2[O], 9[C], 3[N],
LYS22NZ241[O], 1[N],
LYS22CG241[O], 1[C],
LYS22C2342[S], 2[O], 13[C], 6[N],
VAL23N4443[S], 5[O], 23[C], 13[N],
VAL23CG26343[S], 4[O], 40[C], 16[N],
VAL23C6343[S], 7[O], 38[C], 15[N],
VAL23CG16543[S], 6[O], 38[C], 18[N],
VAL23CA5843[S], 5[O], 36[C], 14[N],
VAL23O6243[S], 7[O], 37[C], 15[N],
VAL23CB6743[S], 6[O], 41[C], 17[N],
GLY24C4842[S], 6[O], 26[C], 13[N], 1[P],
GLY24N6243[S], 7[O], 37[C], 15[N],
GLY24CA5643[S], 7[O], 32[C], 13[N], 1[P],
GLY24O3541[S], 4[O], 20[C], 10[N],
GLU25CD141[C],
GLU25OE1141[C],
GLU25C3741[S], 11[O], 17[C], 6[N], 2[P],
GLU25CA3041[S], 7[O], 15[C], 5[N], 2[P],
GLU25O3941[S], 11[O], 6[N], 19[C], 2[P],
GLU25CG642[O], 3[C], 1[N],
GLU25OE2141[C],
GLU25N4641[S], 9[O], 25[C], 9[N], 2[P],
GLU25CB1545[O], 1[N], 9[C],
GLY26C1947[O], 8[C], 2[N], 2[P],
GLY26N3841[S], 12[O], 18[C], 5[N], 2[P],
GLY26O945[O], 3[C], 1[P],
GLY26CA3441[S], 11[O], 4[N], 16[C], 2[P],
SER27N1746[O], 1[N], 8[C], 2[P],
SER27CA645[O], 1[P],
SER27CB544[O], 1[P],
SER27O342[O], 1[P],
SER27OG443[O], 1[P],
SER27C544[O], 1[P],
TYR28CZ342[O], 1[C],
TYR28O141[O],
TYR28CE2644[O], 1[C], 1[P],
TYR28CG342[O], 1[P],
TYR28C342[O], 1[P],
TYR28CD1242[O],
TYR28CD2745[O], 1[C], 1[P],
TYR28CE1141[C],
TYR28CA443[O], 1[P],
TYR28CB443[O], 1[P],
TYR28N645[O], 1[P],
GLY29N645[O], 1[P],
GLY29CA342[O], 1[P],
GLY29C845[O], 2[C], 1[P],
GLY29O1446[O], 5[C], 1[N], 2[P],
LYS30N543[O], 2[C],
LYS30O942[O], 7[C],
LYS30CB241[O], 1[C],
LYS30C1641[S], 3[O], 2[N], 10[C],
LYS30CA643[O], 3[C],
VAL31CG17842[S], 9[O], 49[C], 17[N], 1[P],
VAL31C5941[S], 4[O], 39[C], 15[N],
VAL31N4641[S], 6[O], 27[C], 11[N], 1[P],
VAL31O5341[S], 4[O], 34[C], 14[N],
VAL31CA6241[S], 7[O], 39[C], 14[N], 1[P],
VAL31CB7942[S], 11[O], 46[C], 18[N], 2[P],
VAL31CG27641[S], 13[O], 43[C], 17[N], 2[P],
PHE32O4241[S], 1[O], 12[N], 28[C],
PHE32CA1441[S], 1[O], 7[C], 5[N],
PHE32N4741[S], 2[O], 32[C], 12[N],
PHE32C3541[S], 1[O], 8[N], 25[C],
LEU33CB2241[S], 2[O], 7[N], 12[C],
LEU33CD22943[S], 3[O], 7[N], 16[C],
LEU33CA2041[S], 2[O], 6[N], 11[C],
LEU33N2341[S], 2[O], 6[N], 14[C],
LEU33CD13042[S], 3[O], 8[N], 17[C],
LEU33CG2142[S], 3[O], 10[C], 6[N],
VAL43N141[N],
VAL43O1841[O], 6[N], 11[C],
VAL43CB241[N], 1[C],
VAL43C2241[O], 6[N], 15[C],
VAL43CA941[O], 3[N], 5[C],
ALA44N3541[O], 8[N], 26[C],
ALA44CA4942[S], 2[O], 32[C], 13[N],
ALA44C4141[S], 2[O], 10[N], 28[C],
ALA44CB5842[S], 3[O], 37[C], 16[N],
ALA44O3542[O], 8[N], 25[C],
VAL45CB141[C],
VAL45CG1141[C],
VAL45O4041[S], 2[O], 9[N], 28[C],
VAL45N3742[O], 9[N], 26[C],
VAL45CA2441[O], 5[N], 18[C],
VAL45CG2141[C],
VAL45C3342[O], 8[N], 23[C],
LYS46O141[C],
LYS46CG4141[S], 9[O], 5[N], 24[C], 2[P],
LYS46NZ4441[S], 10[O], 25[C], 6[N], 2[P],
LYS46CB4048[O], 6[N], 24[C], 2[P],
LYS46CE4641[S], 9[O], 27[C], 7[N], 2[P],
LYS46N2943[O], 5[N], 21[C],
LYS46CA3145[O], 4[N], 21[C], 1[P],
LYS46C442[O], 2[C],
LYS46CD4641[S], 9[O], 6[N], 28[C], 2[P],
THR47N141[C],
THR47C141[O],
THR47O443[O], 1[P],
LEU57CD1141[O],
GLU64CD1445[O], 7[C], 2[P],
GLU64OE11546[O], 7[C], 2[P],
GLU64OE21947[O], 1[N], 9[C], 2[P],
GLU64CG643[O], 3[C],
LEU68CD1242[C],
LEU68CD2141[C],
LEU68CG141[C],
VAL77O941[O], 1[N], 7[C],
VAL77C1341[O], 2[N], 10[C],
VAL77CA2241[O], 4[N], 17[C],
VAL77CG13243[O], 7[N], 22[C],
VAL77CB3543[O], 7[N], 25[C],
VAL77CG24441[S], 3[O], 28[C], 12[N],
VAL77N941[O], 1[N], 7[C],
ARG78C841[N], 7[C],
ARG78O1641[O], 2[N], 13[C],
ARG78CA541[N], 4[C],
ARG78N1241[O], 2[N], 9[C],
LEU79CD1343[C],
LEU79CB242[C],
LEU79N444[C],
LEU79CA444[C],
LEU79CG141[C],
ILE91CA242[C],
ILE91CG21041[O], 9[C],
ILE91CB841[O], 7[C],
ILE91C545[C],
ILE91CG1242[C],
ILE91CD1543[O], 2[C],
ILE91O1441[O], 3[N], 10[C],
VAL92O741[N], 6[C],
VAL92CA341[N], 2[C],
VAL92N242[C],
VAL92C1141[N], 10[C],
PHE93CB3841[S], 2[O], 9[N], 26[C],
PHE93N2242[O], 5[N], 15[C],
PHE93CE13544[O], 7[N], 23[C], 1[P],
PHE93CZ2943[O], 4[N], 21[C], 1[P],
PHE93C2842[O], 6[N], 20[C],
PHE93O2642[O], 6[N], 18[C],
PHE93CD23641[S], 3[O], 7[N], 25[C],
PHE93CD13843[O], 9[N], 25[C], 1[P],
PHE93CA3042[O], 6[N], 22[C],
PHE93CG3941[S], 3[O], 9[N], 26[C],
PHE93CE22842[O], 5[N], 21[C],
GLU94N2742[O], 6[N], 19[C],
GLU94OE1841[O], 2[N], 5[C],
GLU94CB1741[O], 5[N], 11[C],
GLU94CG2241[O], 5[N], 16[C],
GLU94C3942[O], 10[N], 27[C],
GLU94CA2241[O], 5[N], 16[C],
GLU94CD1241[O], 4[N], 7[C],
GLU94O4842[S], 2[O], 31[C], 13[N],
GLU94OE2741[O], 1[N], 5[C],
ARG95C4141[S], 1[O], 12[N], 27[C],
ARG95CG3741[S], 1[O], 10[N], 25[C],
ARG95NE1041[S], 1[O], 5[C], 3[N],
ARG95CB3441[S], 1[O], 9[N], 23[C],
ARG95CZ641[S], 1[O], 1[N], 3[C],
ARG95CA4141[S], 1[O], 12[N], 27[C],
ARG95O2741[S], 1[O], 9[N], 16[C],
ARG95CD2241[S], 1[O], 7[N], 13[C],
ARG95N3341[O], 9[N], 23[C],
MET96CA5241[S], 2[O], 34[C], 15[N],
MET96O6443[S], 6[O], 37[C], 18[N],
MET96SD2441[O], 8[N], 15[C],
MET96CE1641[O], 5[N], 10[C],
MET96CB5742[S], 3[O], 37[C], 15[N],
MET96N5542[S], 1[O], 37[C], 15[N],
MET96C5542[S], 3[O], 34[C], 16[N],
MET96CG5241[S], 2[O], 34[C], 15[N],
GLU97N4242[S], 3[O], 25[C], 12[N],
GLU97CD342[C], 1[N],
GLU97C4642[S], 4[O], 27[C], 13[N],
GLU97CA3842[S], 3[O], 23[C], 10[N],
GLU97O4442[S], 4[O], 25[C], 13[N],
GLU97CG1341[S], 9[C], 3[N],
GLU97CB2242[S], 3[O], 11[C], 6[N],
LYS98CA4943[S], 5[O], 27[C], 14[N],
LYS98CB2742[S], 3[O], 14[C], 8[N],
LYS98CG2342[S], 2[O], 13[C], 6[N],
LYS98N4742[S], 5[O], 27[C], 13[N],
LYS98O6043[S], 6[O], 34[C], 17[N],
LYS98C5643[S], 6[O], 32[C], 15[N],
LYS98CD1442[S], 2[O], 8[C], 2[N],
LYS98CE941[S], 1[O], 6[C], 1[N],
LYS98NZ141[O],
ASP99OD26143[S], 8[O], 35[C], 14[N], 1[P],
ASP99O2142[S], 4[O], 10[C], 5[N],
ASP99CB5943[S], 6[O], 36[C], 14[N],
ASP99N5443[S], 6[O], 31[C], 14[N],
ASP99OD13943[S], 5[O], 22[C], 9[N],
ASP99CA5043[S], 5[O], 29[C], 13[N],
ASP99CG5243[S], 6[O], 30[C], 13[N],
ASP99C3143[S], 5[O], 15[C], 8[N],
LEU100N1742[S], 4[O], 8[C], 3[N],
LEU100CA242[O],
LEU100C241[O], 1[N],
LEU100O141[O],
ARG101O241[O], 1[N],
ARG101CB841[S], 4[O], 1[C], 2[N],
ARG101NE341[O], 1[C], 1[N],
ARG101C341[S], 1[O], 1[N],
ARG101N541[S], 3[O], 1[N],
ARG101CD543[O], 1[N], 1[C],
ARG101CG543[O], 1[N], 1[C],
ARG101CA341[S], 1[O], 1[N],
ARG101CZ341[O], 1[C], 1[N],
SER102O241[S], 1[O],
SER102CA742[S], 2[O], 1[N], 2[C],
SER102OG2542[S], 5[O], 13[C], 5[N],
SER102N1142[S], 4[O], 3[C], 2[N],
SER102CB2242[S], 4[O], 12[C], 4[N],
SER102C541[S], 2[O], 1[N], 1[C],
VAL103N341[S], 1[O], 1[N],
VAL103CA141[O],
VAL103CG2141[O],
VAL103CB141[O],
HIS137NE2141[O],
HIS137CE1141[O],
ASP139OD2644[O], 2[P],
ASP139O141[O],
ASP139CG242[O],
LYS141CE242[O],
LYS141O242[O],
LYS141NZ242[O],
LYS141CD141[O],
LYS141CG141[O],
PRO142C342[O], 1[C],
PRO142O1041[S], 3[O], 4[C], 2[N],
GLY143N844[O], 2[C], 2[N],
GLY143CA2742[S], 7[O], 4[N], 13[C], 1[P],
GLY143O6343[S], 11[O], 35[C], 12[N], 2[P],
GLY143C4142[S], 9[O], 20[C], 9[N], 1[P],
ASN144OD13241[S], 11[O], 2[N], 16[C], 2[P],
ASN144C2741[S], 5[O], 4[N], 16[C], 1[P],
ASN144ND21248[O], 2[C], 2[P],
ASN144CA3341[S], 9[O], 5[N], 17[C], 1[P],
ASN144N2441[S], 7[O], 3[N], 12[C], 1[P],
ASN144CB2041[S], 8[O], 7[C], 2[N], 2[P],
ASN144CG2041[S], 8[O], 1[N], 8[C], 2[P],
ASN144O2841[S], 5[O], 4[N], 17[C], 1[P],
ILE145CA741[S], 2[O], 2[N], 2[C],
ILE145N1641[S], 3[O], 2[N], 10[C],
ILE145C2941[S], 2[O], 19[C], 7[N],
ILE145CB141[O],
ILE145O3343[S], 4[O], 18[C], 8[N],
LEU146N4842[S], 4[O], 31[C], 11[N],
LEU146CD28043[S], 11[O], 47[C], 18[N], 1[P],
LEU146CG7542[S], 10[O], 45[C], 17[N], 1[P],
LEU146CB6742[S], 6[O], 42[C], 17[N],
LEU146CA6042[S], 6[O], 35[C], 17[N],
LEU146O241[C], 1[N],
LEU146CD17542[S], 9[O], 46[C], 17[N], 1[P],
LEU146C2841[S], 2[O], 15[C], 10[N],
VAL147CB141[C],
VAL147CA441[S], 2[C], 1[N],
VAL147N3041[S], 3[O], 16[C], 10[N],
VAL147C741[S], 3[C], 3[N],
VAL147O2341[S], 2[O], 13[C], 7[N],
SER148CA141[N],
LYS155CD342[N], 1[C],
LYS155O541[O], 4[C],
LYS155CB241[N], 1[C],
LEU156O1341[O], 1[N], 11[C],
LEU156C1241[O], 11[C],
ALA157CA3641[S], 5[O], 23[C], 6[N], 1[P],
ALA157C3141[S], 8[O], 4[N], 17[C], 1[P],
ALA157O1841[S], 6[O], 10[C], 1[P],
ALA157CB6141[S], 8[O], 14[N], 37[C], 1[P],
ALA157N1941[S], 4[O], 2[N], 12[C],
ASP158O945[O], 2[C], 2[P],
ASP158OD12441[S], 9[O], 1[N], 11[C], 2[P],
ASP158CG3341[S], 10[O], 3[N], 17[C], 2[P],
ASP158C1447[O], 5[C], 2[P],
ASP158CB3641[S], 10[O], 19[C], 4[N], 2[P],
ASP158CA3341[S], 10[O], 4[N], 16[C], 2[P],
ASP158OD23241[S], 9[O], 3[N], 17[C], 2[P],
ASP158N3741[S], 9[O], 5[N], 20[C], 2[P],
PHE159CD2141[C],
PHE159C141[O],
PHE159CD1242[C],
PHE159CE2141[C],
PHE159N1245[O], 5[C], 2[P],
GLY160C141[O],
GLY160CA342[O], 1[P],
GLY160O141[O],
GLY160N544[O], 1[P],
MET161N141[O],
ARG175CZ846[O], 2[P],
ARG175CD443[O], 1[P],
ARG175CG141[O],
ARG175NE544[O], 1[P],
Total = 304



Download csv file of statistical distribution of contacts