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_2(4YER/A) = [6.1] Download568.387.36MANALEINNLKKIYGSGVEALRGIDLSVKEGDFYALLGPNGAGKSTTIGIITSLVNKTSGKVNVFGYDLDKDLVRAKQQIGLVPQEFNFNPFETVQQIVVNQAGYYGVSRKEAMKRSEKYLKQSNLWEKRNVRARMLSGGMKRRLMIARALMHEPRLLILDEPTAGVDIELRREMWEFLRELNENGTTIILTTHYLEEAEMLCRNIGIIQSGELIENTSMKELLSKLQFETFIFDLAPYDTKPVIEGYACTFEDEQTIAVEVERNQGVNGIFDQLTRQGIKVLSMRNKSNRLEELFLKITEENNHTEEKNV
Consensus
[pKd Mean = 6.10]		-568
(s=0)		7
(s=0)		MANALEINNLKKIYGSGVEALRGIDLSVKEGDFYALLGPNGAGKSTTIGIITSLVNKTSGKVNVFGYDLDKDLVRAKQQIGLVPQEFNFNPFETVQQIVVNQAGYYGVSRKEAMKRSEKYLKQSNLWEKRNVRARMLSGGMKRRLMIARALMHEPRLLILDEPTAGVDIELRREMWEFLRELNENGTTIILTTHYLEEAEMLCRNIGIIQSGELIENTSMKELLSKLQFETFIFDLAPYDTKPVIEGYACTFEDEQTIAVEVERNQGVNGIFDQLTRQGIKVLSMRNKSNRLEELFLKITEENNHTEEKNV



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]
LYS12CD111[N],
LYS12CG811[O], 3[N], 4[C],
LYS12CE512[C], 3[N],
LYS12NZ111[N],
TYR14CZ2115[N], 10[C], 5[O], 1[P],
TYR14CG18110[C], 5[N], 3[O],
TYR14CD21615[N], 8[C], 3[O],
TYR14CE21715[N], 9[C], 3[O],
TYR14CD12211[P], 6[O], 5[N], 10[C],
TYR14CE12311[P], 5[N], 10[C], 7[O],
VAL18CG21013[N], 4[C], 3[O],
VAL18CG11714[N], 10[C], 3[O],
LEU21CD1111[O],
PRO39CD312[O], 1[P],
PRO39CG212[O],
ASN40OD1611[P], 5[O],
ASN40ND2311[P], 2[O],
ASN40CG511[P], 4[O],
LYS44CD715[O], 2[P],
LYS44NZ1012[P], 1[C], 7[O],
LYS44CE816[O], 2[P],
LYS44CG1012[P], 7[O], 1[C],
SER45OG1112[P], 7[O], 2[C],
THR46OG12712[P], 10[O], 5[N], 10[C],
THR46CG21911[P], 6[O], 8[C], 4[N],
THR47OG1514[O], 1[P],
ILE48CG2212[O],
VAL55CG1111[N],
VAL55CG2111[N],
GLN85NE2212[O],
ASP161OD1812[P], 6[O],
ASP161CG611[P], 5[O],
ASP161OD2816[O], 2[P],
GLU162OE1313[O],
GLU162OE2511[P], 4[O],
GLU162CG411[P], 3[O],
GLU162CD411[P], 3[O],
THR192OG1411[P], 3[O],
THR192CG2311[P], 2[O],
HIS194ND1413[O], 1[P],
HIS194CE1111[O],
HIS194CG212[O],
ILE209CD1413[O], 1[P],
ILE209CG1312[O], 1[P],
ILE209CG2312[O], 1[P],
Total = 45



Download csv file of statistical distribution of contacts