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] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_A_3(4YER) / Model_1(4YER/A) = [5.3] Download372.05-0.93MAMIEVEHLQKNFVKTVKEPGLKGALRSFIHPEKQTFEAVKDLTFEVPKGQILGFIGANGAGKSTTIKMLTGILKPTSGFCRINGKIPQDNRQDYVKDIGVVFGQRTQLWWDLALQETYTVLKEIYDVPNSLFHKRMDFLNEVLDLKDFIKDPVRTLSLGQRMRADIAASLLHNPKVLFLDEPTIGLDVSVKDNIRRAITQINQEEETTILLTTHDLSDIEQLCDRIFMIDKGQEIFDGTVSQLKETFGKMKTLSFELLPGQSHLVSHYEGLSDMTIDRQGNSLNIEFDSSRYQSADIIKQTLSDFEIRDLKMVDTDIEDIIRRFYRKEL
Consensus
[pKd Mean = 5.30]
-372
(s=0)
0
(s=0)
MAMIEVEHLQKNFVKTVKEPGLKGALRSFIHPEKQTFEAVKDLTFEVPKGQILGFIGANGAGKSTTIKMLTGILKPTSGFCRINGKIPQDNRQDYVKDIGVVFGQRTQLWWDLALQETYTVLKEIYDVPNSLFHKRMDFLNEVLDLKDFIKDPVRTLSLGQRMRADIAASLLHNPKVLFLDEPTIGLDVSVKDNIRRAITQINQEEETTILLTTHDLSDIEQLCDRIFMIDKGQEIFDGTVSQLKETFGKMKTLSFELLPGQSHLVSHYEGLSDMTIDRQGNSLNIEFDSSRYQSADIIKQTLSDFEIRDLKMVDTDIEDIIRRFYRKEL



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]
PHE37CE11412[N], 8[C], 4[O],
PHE37CE22015[O], 10[C], 4[N], 1[P],
PHE37CG1713[O], 10[C], 4[N],
PHE37CZ1613[N], 9[C], 4[O],
PHE37CD11212[N], 7[C], 3[O],
PHE37CD21814[O], 10[C], 4[N],
VAL40CG2714[O], 2[C], 1[P],
PHE55CD2111[O],
ASN59OD1615[O], 1[P],
ASN59CG514[O], 1[P],
ASN59ND2312[O], 1[P],
LYS63NZ1017[O], 1[C], 2[P],
LYS63CD715[O], 2[P],
LYS63CG1012[P], 7[O], 1[C],
LYS63CE816[O], 2[P],
SER64OG1112[C], 7[O], 2[P],
THR65CG21918[C], 6[O], 1[P], 4[N],
THR65OG127110[C], 10[O], 2[P], 5[N],
THR66OG1514[O], 1[P],
ILE67CG2212[O],
LYS68CE713[O], 1[C], 2[N], 1[P],
LYS68CG212[O],
LYS68NZ1113[N], 1[P], 3[C], 4[O],
LYS68CD611[P], 2[N], 1[C], 2[O],
LEU74CD1412[N], 2[C],
LEU74CG212[N],
LEU74CD2612[N], 1[O], 3[C],
GLN105NE2212[O],
ASP181CG611[P], 5[O],
ASP181OD2816[O], 2[P],
ASP181OD1812[P], 6[O],
GLU182CD411[P], 3[O],
GLU182OE1313[O],
GLU182OE2514[O], 1[P],
GLU182CG413[O], 1[P],
THR213OG1411[P], 3[O],
THR213CG2311[P], 2[O],
HIS215CE1111[O],
HIS215ND1413[O], 1[P],
HIS215CG212[O],
ILE230CD1411[P], 3[O],
ILE230CG1311[P], 2[O],
ILE230CG2312[O], 1[P],
Total = 43



Download csv file of statistical distribution of contacts