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: M23_X_2(3SRS) / Model_112(3SRS/X) = [5.6] Download1216.8129.95MAWQNVEVVHVVAMDKNHCIGKGNALPWHISADLKHFKEITQGGVVIMGRKTLESMGRALPNRVNWVITRDINWHFDGVKIAYSIEDALNAALEDAKNTEKQALFIIGGGEIFKQTLSIADRLELTHVDLDVQGDAHYPTIPSEFHKTASEQQVDEKSGTSFEFATYKK
Complex: TOP_A_3(3TQ8) / Model_115(3TQ8/A) = [4.5] Download994.3329.00MAWQNVEVVHVVAMDKNHCIGKGNALPWHISADLKHFKEITQGGVVIMGRKTLESMGRALPNRVNWVITRDINWHFDGVKIAYSIEDALNAALEDAKNTEKQALFIIGGGEIFKQTLSIADRLELTHVDLDVQGDAHYPTIPSEFHKTASEQQVDEKSGTSFEFATYKK
Consensus
[pKd Mean = 5.05]		-1105
(s=111)		29
(s=0)		MAWQNVEVVHVVAMDKNHCIGKGNALPWHISADLKHFKEITQGGVVIMGRKTLESMGRALPNRVNWVITRDINWHFDGVKIAYSIEDALNAALEDAKNTEKQALFIIGGGEIFKQTLSIADRLELTHVDLDVQGDAHYPTIPSEFHKTASEQQVDEKSGTSFEFATYKK



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]
VAL11CG2424[N],
VAL11N622[C], 4[N],
VAL11CG11628[C], 8[N],
VAL11C1426[C], 8[N],
VAL11O1728[N], 9[C],
VAL11CB1125[C], 6[N],
VAL11CA1026[N], 4[C],
VAL12CG2723[C], 4[N],
VAL12CG1222[N],
VAL12CA1628[N], 8[C],
VAL12C1628[N], 8[C],
VAL12CB1024[C], 6[N],
VAL12O1224[C], 8[N],
VAL12N1426[C], 8[N],
ALA13N1628[N], 8[C],
ALA13C522[C], 3[N],
ALA13O321[C], 2[N],
ALA13CB1529[C], 6[N],
ALA13CA1226[N], 6[C],
ASN24CA121[C],
ASN24C323[C],
ASN24O423[C], 1[O],
ALA25CA523[C], 2[O],
ALA25CB222[C],
ALA25C522[O], 3[C],
ALA25O423[C], 1[O],
ALA25N323[C],
LEU26CD128222[C], 2[N], 4[O],
LEU26CG23220[C], 3[O],
LEU26CD22823[O], 24[C], 1[N],
LEU26CA624[C], 2[O],
LEU26CB1022[O], 8[C],
LEU26N822[O], 6[C],
ASP33CB624[N], 2[C],
ASP33CG1125[C], 6[N],
ASP33OD11126[N], 5[C],
ASP33C624[N], 2[C],
ASP33O925[C], 4[N],
ASP33CA424[N],
ASP33OD216210[C], 6[N],
LEU34CG1129[C], 1[O], 1[B],
LEU34CB521[B], 1[O], 3[C],
LEU34CD11521[N], 12[C], 1[O], 1[B],
LEU34O121[C],
LEU34CD214210[C], 1[N], 1[B], 2[O],
LEU34CA422[C], 2[N],
LEU34N222[N],
HIS36CG222[N],
HIS36NE2321[C], 2[N],
HIS36CD2423[N], 1[C],
PHE37CD124216[C], 8[N],
PHE37CA823[C], 5[N],
PHE37CZ2021[O], 15[C], 4[N],
PHE37CE217213[C], 3[N], 1[O],
PHE37CD21723[N], 13[C], 1[O],
PHE37CG26217[C], 8[N], 1[O],
PHE37CE12427[N], 17[C],
PHE37CB1826[N], 12[C],
PHE37N421[C], 3[N],
LYS51O121[C],
THR52CB323[C],
THR52OG1323[C],
THR52CG21222[O], 10[C],
THR52O625[C], 1[O],
THR52CA323[C],
THR52C323[C],
THR52N121[C],
SER55N121[C],
SER55CB826[C], 2[O],
SER55C822[O], 6[C],
SER55CA421[O], 3[C],
SER55O722[O], 5[C],
SER55OG822[O], 6[C],
MET56CG2621[B], 4[O], 21[C],
MET56CB1329[C], 1[B], 3[O],
MET56N927[C], 2[O],
MET56CA1129[C], 2[O],
MET56C121[O],
MET56O121[O],
MET56CE19215[C], 1[N], 3[O],
MET56SD2524[O], 1[B], 20[C],
LEU60CG523[C], 1[O], 1[B],
LEU60CD1927[C], 1[B], 1[O],
LEU60CD2826[C], 1[B], 1[O],
ILE106O222[N],
ILE106C222[N],
ILE107C1228[C], 4[N],
ILE107CG1722[N], 5[C],
ILE107N222[N],
ILE107CB1223[N], 9[C],
ILE107CA1026[C], 4[N],
ILE107O17213[C], 4[N],
ILE107CD1821[N], 7[C],
ILE107CG2623[N], 3[C],
GLY108CA222[N],
GLY108N622[N], 4[C],
PHE113CE2422[N], 2[C],
PHE113CZ622[C], 4[N],
PHE113CE1322[N], 1[C],
GLU124O521[C], 4[N],
LEU125C222[N],
THR126CB422[C], 2[N],
THR126CA222[N],
THR126O121[N],
THR126N222[N],
THR126OG1624[N], 2[C],
THR126CG2222[N],
Total = 107



Download csv file of statistical distribution of contacts