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 :C2_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 C2_S1
Complex: DTP_B_2(1UBG) / Model_8(1UBG/A) = [6.6] Download1367.4922.04MDENKSKALQAALSQIEKQFGKNTVMRLGDNTVQAVEAVSTGSLTLDIALGIGGLPKGRIIEIYGPESSGKTTMTLQAIAQCQKSGGTCAFIDAEHALDPQYARKLGVDIDNLLVSQPDNGEQALEIADMLVRSGAIDLIVVDSVAALTPKAEIEGEMGDSHMGLQARLMSQALRKITGNAKRSNCMVIFINQIRMKIGVMFGSPETTTGGNALKFYASVRLDIRRIGQVKEGDEIVGSETKVKVVKNKMAPPFKEAIFQILYGKGTNQLGELVDLAVQQDIVQKAGAWYSYQGNKIGQGKNNVIRYFEENTQIAEEIERNIREQLLTTGTNGAVQIEDEEEPDLLLES
Complex: ADP_A_2(2ZRD) / Model_25(2ZRD/A) = [6.6] Download1001.8411.14MDENKSKALQAALSQIEKQFGKNTVMRLGDNTVQAVEAVSTGSLTLDIALGIGGLPKGRIIEIYGPESSGKTTMTLQAIAQCQKSGGTCAFIDAEHALDPQYARKLGVDIDNLLVSQPDNGEQALEIADMLVRSGAIDLIVVDSVAALTPKAEIEGEMGDSHMGLQARLMSQALRKITGNAKRSNCMVIFINQIRMKIGVMFGSPETTTGGNALKFYASVRLDIRRIGQVKEGDEIVGSETKVKVVKNKMAPPFKEAIFQILYGKGTNQLGELVDLAVQQDIVQKAGAWYSYQGNKIGQGKNNVIRYFEENTQIAEEIERNIREQLLTTGTNGAVQIEDEEEPDLLLES
Complex: ANP_A_3(1XMS) / Model_1(1XMS/A) = [6.4] Download1676.4315.76MDENKSKALQAALSQIEKQFGKNTVMRLGDNTVQAVEAVSTGSLTLDIALGIGGLPKGRIIEIYGPESSGKTTMTLQAIAQCQKSGGTCAFIDAEHALDPQYARKLGVDIDNLLVSQPDNGEQALEIADMLVRSGAIDLIVVDSVAALTPKAEIEGEMGDSHMGLQARLMSQALRKITGNAKRSNCMVIFINQIRMKIGVMFGSPETTTGGNALKFYASVRLDIRRIGQVKEGDEIVGSETKVKVVKNKMAPPFKEAIFQILYGKGTNQLGELVDLAVQQDIVQKAGAWYSYQGNKIGQGKNNVIRYFEENTQIAEEIERNIREQLLTTGTNGAVQIEDEEEPDLLLES
Complex: SAP_B_2(2ODW) / Model_11(2ODW/A) = [5.7] Download1254.8718.00MDENKSKALQAALSQIEKQFGKNTVMRLGDNTVQAVEAVSTGSLTLDIALGIGGLPKGRIIEIYGPESSGKTTMTLQAIAQCQKSGGTCAFIDAEHALDPQYARKLGVDIDNLLVSQPDNGEQALEIADMLVRSGAIDLIVVDSVAALTPKAEIEGEMGDSHMGLQARLMSQALRKITGNAKRSNCMVIFINQIRMKIGVMFGSPETTTGGNALKFYASVRLDIRRIGQVKEGDEIVGSETKVKVVKNKMAPPFKEAIFQILYGKGTNQLGELVDLAVQQDIVQKAGAWYSYQGNKIGQGKNNVIRYFEENTQIAEEIERNIREQLLTTGTNGAVQIEDEEEPDLLLES
Complex: AGS_A_2(2ZRE) / Model_24(2ZRE/A) = [5.2] Download1518.4519.46MDENKSKALQAALSQIEKQFGKNTVMRLGDNTVQAVEAVSTGSLTLDIALGIGGLPKGRIIEIYGPESSGKTTMTLQAIAQCQKSGGTCAFIDAEHALDPQYARKLGVDIDNLLVSQPDNGEQALEIADMLVRSGAIDLIVVDSVAALTPKAEIEGEMGDSHMGLQARLMSQALRKITGNAKRSNCMVIFINQIRMKIGVMFGSPETTTGGNALKFYASVRLDIRRIGQVKEGDEIVGSETKVKVVKNKMAPPFKEAIFQILYGKGTNQLGELVDLAVQQDIVQKAGAWYSYQGNKIGQGKNNVIRYFEENTQIAEEIERNIREQLLTTGTNGAVQIEDEEEPDLLLES
Consensus
[pKd Mean = 6.10]		-1363
(s=230)		17
(s=3)		MDENKSKALQAALSQIEKQFGKNTVMRLGDNTVQAVEAVSTGSLTLDIALGIGGLPKGRIIEIYGPESSGKTTMTLQAIAQCQKSGGTCAFIDAEHALDPQYARKLGVDIDNLLVSQPDNGEQALEIADMLVRSGAIDLIVVDSVAALTPKAEIEGEMGDSHMGLQARLMSQALRKITGNAKRSNCMVIFINQIRMKIGVMFGSPETTTGGNALKFYASVRLDIRRIGQVKEGDEIVGSETKVKVVKNKMAPPFKEAIFQILYGKGTNQLGELVDLAVQQDIVQKAGAWYSYQGNKIGQGKNNVIRYFEENTQIAEEIERNIREQLLTTGTNGAVQIEDEEEPDLLLES



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]
GLY65O12510[O], 2[P],
GLY65C555[O],
PRO66C2357[P], 16[O],
PRO66N252[O],
PRO66CA555[O],
PRO66O3559[P], 25[O], 1[N],
GLU67CD15511[O], 3[P], 1[S],
GLU67O2458[P], 16[O],
GLU67OE21152[P], 8[O], 1[S],
GLU67CG1951[N], 14[O], 4[P],
GLU67N21515[O], 6[P],
GLU67C3852[C], 9[P], 1[N], 26[O],
GLU67CB23517[O], 1[N], 5[P],
GLU67CA3452[S], 9[P], 1[N], 22[O],
GLU67OE11252[P], 9[O], 1[S],
SER68CA8252[S], 15[C], 14[P], 1[N], 50[O],
SER68O58516[C], 9[P], 33[O],
SER68OG4859[P], 1[N], 27[O], 11[C],
SER68CB53511[P], 1[N], 27[O], 14[C],
SER68N6557[C], 2[S], 1[N], 41[O], 14[P],
SER68C70540[O], 1[N], 14[P], 15[C],
SER69N6259[C], 38[O], 1[N], 14[P],
SER69O3157[C], 19[O], 5[P],
SER69C4658[C], 10[P], 28[O],
SER69CA4457[C], 10[P], 27[O],
SER69OG28520[O], 1[N], 7[P],
SER69CB20514[O], 5[P], 1[C],
GLY70C50510[P], 1[N], 33[O], 6[C],
GLY70O4755[C], 10[P], 32[O],
GLY70N63512[P], 1[N], 39[O], 11[C],
GLY70CA58510[P], 1[N], 37[O], 10[C],
LYS71CA3459[P], 24[O], 1[N],
LYS71N4954[C], 11[P], 33[O], 1[N],
LYS71C38510[P], 27[O], 1[N],
LYS71NZ42510[P], 30[O], 1[N], 1[S],
LYS71CE39529[O], 1[N], 9[P],
LYS71O18512[O], 6[P],
LYS71CB3458[P], 25[O], 1[N],
LYS71CG3055[P], 24[O], 1[N],
LYS71CD3259[P], 22[O], 1[N],
THR72CA4051[S], 1[N], 27[O], 11[P],
THR72N48512[P], 34[O], 1[N], 1[S],
THR72CG237510[P], 23[O], 1[N], 1[C], 2[S],
THR72O10510[O],
THR72C30510[P], 20[O],
THR72OG155538[O], 1[N], 14[P], 2[S],
THR72CB4952[S], 34[O], 1[N], 12[P],
THR73OG179533[C], 29[O], 10[N], 7[P],
THR73C555[O],
THR73N43529[O], 10[P], 4[C],
THR73CA3052[C], 5[P], 23[O],
THR73CG21854[C], 13[O], 1[P],
THR73CB44515[C], 1[N], 23[O], 5[P],
MET74N454[O],
LEU76CD1151[O],
GLU95OE1352[O], 1[P],
GLU95CD252[O],
ALA97CB252[S],
ASP99CA752[C], 5[N],
ASP99C555[N],
ASP99OD227514[C], 13[N],
ASP99O752[C], 5[N],
ASP99CG21512[N], 9[C],
ASP99N555[N],
ASP99CB25515[N], 10[C],
ASP99OD11355[C], 8[N],
TYR102CZ80539[C], 16[O], 24[N], 1[P],
TYR102CE277535[C], 2[P], 25[N], 15[O],
TYR102CG54529[C], 25[N],
TYR102N1354[C], 9[N],
TYR102CA23510[N], 13[C],
TYR102CE164534[C], 25[N], 5[O],
TYR102CD26258[O], 25[N], 29[C],
TYR102C151[N],
TYR102CD158525[N], 3[O], 30[C],
TYR102CB47524[C], 23[N],
ASP143OD2453[O], 1[S],
ASP143OD1451[S], 3[O],
ILE191CB252[O],
ILE191CG217513[O], 4[P],
ILE191CD1353[O],
ILE191CG1353[O],
ASN192O252[O],
GLN193CB655[O], 1[P],
GLN193NE22356[P], 1[N], 16[O],
GLN193CD2055[P], 14[O], 1[S],
GLN193OE12452[S], 16[O], 6[P],
GLN193CA353[O],
GLN193CG1056[O], 4[P],
ILE194CG2151[O],
ILE224CD1252[O],
ILE224CG2551[P], 4[O],
ARG226CZ854[O], 4[C],
ARG226NE454[O],
ARG226CD353[O],
GLN229OE1151[O],
VAL237O353[O],
GLY238O151[O],
GLY238N151[O],
GLY238C555[O],
GLY238CA555[O],
SER239OG25510[O], 15[C],
SER239CB1356[C], 7[O],
SER239CA151[O],
SER239N757[O],
ILE261CG246524[C], 5[N], 17[O],
ILE261CB31519[C], 12[O],
ILE261C753[C], 4[O],
ILE261CD127512[C], 15[O],
ILE261CA352[O], 1[C],
ILE261CG11556[O], 9[C],
ILE261O1858[C], 10[O],
LEU262N353[O],
LEU262C1854[N], 5[O], 9[C],
LEU262O30514[C], 6[N], 10[O],
LEU262CA454[O],
TYR263CE13658[N], 6[O], 22[C],
TYR263N1954[O], 4[N], 11[C],
TYR263CA41523[C], 11[N], 7[O],
TYR263O1455[C], 4[O], 5[N],
TYR263CD145524[C], 10[O], 11[N],
TYR263C33510[N], 4[O], 19[C],
TYR263CD21657[C], 4[N], 5[O],
TYR263CE21457[C], 2[O], 5[N],
TYR263CZ1758[C], 6[N], 3[O],
TYR263CG27516[C], 6[O], 5[N],
TYR263CB2455[N], 4[O], 15[C],
GLY264N5056[O], 15[N], 29[C],
GLY264CA43525[C], 15[N], 3[O],
GLY264C1759[N], 8[C],
GLY264O853[N], 5[C],
LYS265O1054[C], 4[O], 2[N],
LYS265C151[C],
LYS265N1357[C], 1[O], 5[N],
Total = 134



Download csv file of statistical distribution of contacts