Binding Site Information :
Doc...
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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: BA3_B_7(1VHT) / Model_24(1VHT/B) = [9.7] Download2305.386.93MGKIIGITGGIASGKSTVTNFLRQQGFQAVDADAVVHQLQKPGGRLFEALVQHFGQEIILENGELNRPLLASLIFSNPEEQKWSNQIQGEIIREELATLREQLAQTEEIFFMDIPLLFEQDYSDWFAETWLVYVDRDAQVERLMKRDQLSKDEAESRLAAQWPLEKKKDLASQVLDNNGNQNQLLNQVHILLEGGRQDDRD
Complex: ADP_A_6(1VHL) / Model_4(1VHL/A) = [7.6] Download912.974.68MGKIIGITGGIASGKSTVTNFLRQQGFQAVDADAVVHQLQKPGGRLFEALVQHFGQEIILENGELNRPLLASLIFSNPEEQKWSNQIQGEIIREELATLREQLAQTEEIFFMDIPLLFEQDYSDWFAETWLVYVDRDAQVERLMKRDQLSKDEAESRLAAQWPLEKKKDLASQVLDNNGNQNQLLNQVHILLEGGRQDDRD
Consensus
[pKd Mean = 8.65]		-1609
(s=696)		5
(s=1)		MGKIIGITGGIASGKSTVTNFLRQQGFQAVDADAVVHQLQKPGGRLFEALVQHFGQEIILENGELNRPLLASLIFSNPEEQKWSNQIQGEIIREELATLREQLAQTEEIFFMDIPLLFEQDYSDWFAETWLVYVDRDAQVERLMKRDQLSKDEAESRLAAQWPLEKKKDLASQVLDNNGNQNQLLNQVHILLEGGRQDDRD



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]
ILE7CG2121[O],
ILE11CG135214[O], 4[P], 5[N], 12[C],
ILE11CG22625[N], 10[C], 9[O], 2[P],
ILE11CD12825[N], 10[C], 11[O], 2[P],
SER13OG2425[P], 17[O], 2[C],
LYS15CD1925[P], 14[O],
LYS15NZ3222[N], 7[C], 18[O], 5[P],
LYS15CG22217[O], 5[P],
LYS15CE2722[N], 3[C], 17[O], 5[P],
SER16OG2825[C], 5[P], 18[O],
THR17OG15424[P], 20[O], 20[C], 10[N],
THR17CG245210[N], 20[C], 13[O], 2[P],
VAL18CG2924[O], 1[P], 2[N], 2[C],
THR19OG1424[O],
ASN20ND2524[O], 1[P],
ASN20OD1121[O],
ASN20CG222[O],
PHE21CZ624[N], 2[C],
PHE21CD1221[C], 1[N],
PHE21CE1824[N], 4[C],
ASP31OD2121[O],
ASP33CG221[C], 1[N],
ASP33OD1221[C], 1[N],
ASP33OD21026[O], 1[P], 2[N], 1[C],
ASP113OD1822[P], 6[O],
ASP113CG622[P], 4[O],
ASP113OD213210[O], 3[P],
PRO115CG1428[O], 3[P], 1[N], 2[C],
PRO115CD222[O],
LEU116CD1121[N],
LEU116CG222[N],
LEU116CD2422[C], 2[N],
GLU119OE2121[N],
VAL132CG21427[O], 3[P], 2[N], 2[C],
VAL132CG11223[P], 9[O],
VAL134CG11824[O], 6[N], 8[C],
VAL134CG2121[O],
GLN139NE2525[O],
GLN139CG323[O],
GLU141CD121[C],
GLU141OE2222[C],
ARG142CZ36210[N], 20[C], 6[O],
ARG142CD4622[P], 14[O], 20[C], 10[N],
ARG142CG40220[C], 10[N], 1[P], 9[O],
ARG142NE38220[C], 10[N], 8[O],
LEU143CD135213[O], 3[P], 4[N], 15[C],
LEU143CD22321[P], 7[O], 10[C], 5[N],
LEU143CG2528[O], 1[P], 4[N], 12[C],
LYS145NZ1727[C], 5[N], 5[O],
LYS145CG1225[O], 2[N], 5[C],
LYS145CD2026[O], 12[C], 2[N],
LYS145CE1325[O], 6[C], 2[N],
ARG146CG4523[N], 17[C], 21[O], 4[P],
ARG146CZ4725[P], 25[O], 16[C], 1[N],
ARG146NE4722[N], 16[C], 24[O], 5[P],
ARG146CD51218[C], 4[N], 5[P], 24[O],
ASP147CG1628[C], 2[N], 6[O],
ASP147OD12022[N], 9[C], 9[O],
ASP147OD22121[P], 6[O], 10[C], 4[N],
LEU149CD1822[O], 5[C], 1[N],
LEU149CG321[C], 2[O],
ARG157CD1723[O], 5[N], 9[C],
ARG157CG1328[C], 5[N],
ARG157NE1723[O], 5[N], 9[C],
ARG157CZ1924[O], 10[C], 5[N],
GLN161NE21625[N], 6[C], 4[O], 1[P],
GLN161OE11324[N], 5[C], 3[O], 1[P],
GLN161CD1322[O], 1[P], 5[N], 5[C],
GLN161CG921[O], 3[N], 5[C],
LYS167NZ121[O],
ASP176OD1222[N],
ASN177OD12825[O], 10[N], 13[C],
ASN177ND24524[P], 12[O], 19[C], 10[N],
ASN177CG35210[N], 15[C], 9[O], 1[P],
ASN180CG723[C], 4[N],
ASN180OD1925[N], 4[C],
ASN180ND2222[N],
GLN181NE235210[N], 16[C], 8[O], 1[P],
GLN181OE134217[C], 10[N], 7[O],
GLN181CG3026[O], 14[C], 10[N],
GLN181CD3326[O], 1[P], 10[N], 16[C],
ASN182OD1121[N],
GLN183CG222[N],
LEU184CD21226[C], 6[N],
LEU184CD12021[O], 11[C], 8[N],
LEU184CG1427[C], 7[N],
Total = 86



Download csv file of statistical distribution of contacts