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 :C4_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 C4_S1
Complex: ACY_B_3(5H91) / Model_22(5H91/B) = [3.6] Download222.888.93MELNRMIDHTILKADASKEAVMQIIEEAKKYHFYSVCINPAWVALAKEQLQGEPVAVCTVIGFPLGANTPETKAFETTDAINNGADEVDMVINIGALKSKDDQQVQKDIEAVVEAAKDRALVKVIIETSLLDREEIIRACEIAKAAGADFVKTSTGFSTGGAKVEDVRLMRETVGPEMGVKASGGIHNEEEAMAMIEAGATRIGTSAGVAIVSGSTGEGY
Consensus
[pKd Mean = 3.60]		-222
(s=0)		8
(s=0)		MELNRMIDHTILKADASKEAVMQIIEEAKKYHFYSVCINPAWVALAKEQLQGEPVAVCTVIGFPLGANTPETKAFETTDAINNGADEVDMVINIGALKSKDDQQVQKDIEAVVEAAKDRALVKVIIETSLLDREEIIRACEIAKAAGADFVKTSTGFSTGGAKVEDVRLMRETVGPEMGVKASGGIHNEEEAMAMIEAGATRIGTSAGVAIVSGSTGEGY



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]
ASP8CG212[O],
ASP8OD2311[C], 2[O],
THR10OG1312[O], 1[C],
THR10CG2312[O], 1[C],
LEU12CD2312[O], 1[C],
LEU12CD1312[O], 1[C],
LEU12CG311[C], 2[O],
CYS37SG311[C], 2[O],
VAL60CG1312[O], 1[C],
VAL60CG2111[O],
PHE63CE2311[C], 2[O],
PHE63CD1111[O],
PHE63CD2211[O], 1[C],
PHE63CZ311[C], 2[O],
PHE63CE1312[O], 1[C],
PHE63CG111[O],
ASP89OD1111[O],
ASP89CG311[C], 2[O],
ASP89OD2311[C], 2[O],
ILE125CD1311[C], 2[O],
ILE125CG1311[C], 2[O],
ILE125CG2211[C], 1[O],
LYS152NZ312[O], 1[C],
LYS152CD311[C], 2[O],
LYS152CE311[C], 2[O],
LYS152CG312[O], 1[C],
THR153OG1312[O], 1[C],
SER154OG211[O], 1[C],
THR155CG2211[C], 1[O],
THR155OG1211[C], 1[O],
PHE157CD1211[C], 1[O],
PHE157CE1211[C], 1[O],
LYS181CD311[C], 2[O],
LYS181NZ311[C], 2[O],
LYS181CG311[C], 2[O],
LYS181CE312[O], 1[C],
SER183OG311[C], 2[O],
ILE186CD1211[C], 1[O],
ILE186CG1111[O],
ILE203CG2211[O], 1[C],
THR205CG2111[O],
THR205OG1211[O], 1[C],
SER206OG311[C], 2[O],
Total = 43



Download csv file of statistical distribution of contacts