Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ACY_A_4(1Z72) / Model_32(1Z72/A) = [3.2]	Download	153.95	12.67	METQDYAFQPGLTVGELLKSSQKDWQAAINHRFVKELFAGTIENKVLKDYLIQDYHFFDAFLSMLGACVAHADKLESKLRFAKQLGFLEADEDGYFQKAFKELKVAENDYLEVTLHPVTKAFQDLMYSAVASSDYAHLLVMLVIAEGLYLDWGSKDLALPEVYIHSEWINLHRGPFFAEWVQFLVDELNRVGKNREDLTELQQRWNQAVALELAFFDIGYDV
Consensus [pKd Mean = 3.20]	-	153 (s=0)	12 (s=0)	METQDYAFQPGLTVGELLKSSQKDWQAAINHRFVKELFAGTIENKVLKDYLIQDYHFFDAFLSMLGACVAHADKLESKLRFAKQLGFLEADEDGYFQKAFKELKVAENDYLEVTLHPVTKAFQDLMYSAVASSDYAHLLVMLVIAEGLYLDWGSKDLALPEVYIHSEWINLHRGPFFAEWVQFLVDELNRVGKNREDLTELQQRWNQAVALELAFFDIGYDV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	50	CE2	3	1	2[O], 1[C],
TYR	50	CZ	3	1	2[O], 1[C],
TYR	50	CG	2	1	1[C], 1[O],
TYR	50	CE1	3	1	2[O], 1[C],
TYR	50	CD2	2	1	1[C], 1[O],
TYR	50	CD1	3	1	1[C], 2[O],
ASP	54	OD1	3	1	2[O], 1[C],
ASP	54	OD2	3	1	1[C], 2[O],
ASP	54	CG	3	1	1[C], 2[O],
PHE	57	CE1	3	1	2[O], 1[C],
PHE	57	CD1	3	1	1[C], 2[O],
PHE	57	CE2	3	1	1[C], 2[O],
PHE	57	CZ	3	1	1[C], 2[O],
PHE	57	CG	3	1	1[C], 2[O],
PHE	57	CD2	3	1	1[C], 2[O],
PHE	58	CD1	1	1	1[O],
PHE	61	CZ	1	1	1[O],
PHE	61	CE2	1	1	1[O],
PHE	61	CD2	3	1	1[C], 2[O],
PHE	61	CE1	2	1	2[O],
PHE	61	CD1	3	1	2[O], 1[C],
PHE	61	CG	3	1	2[O], 1[C],
GLU	92	OE2	2	1	1[C], 1[O],
GLU	92	CD	1	1	1[O],
PHE	96	CE1	1	1	1[O],
PHE	96	CE2	1	1	1[O],
PHE	96	CZ	1	1	1[O],
PHE	122	CZ	3	1	1[C], 2[O],
PHE	122	CE1	3	1	2[O], 1[C],
PHE	122	CD2	2	1	1[C], 1[O],
PHE	122	CG	3	1	1[C], 2[O],
PHE	122	CD1	3	1	1[C], 2[O],
PHE	122	CE2	3	1	2[O], 1[C],
MET	126	SD	3	1	1[C], 2[O],
MET	126	CE	1	1	1[C],
ILE	144	CG2	1	1	1[O],
GLU	146	OE1	3	1	1[C], 2[O],
GLU	146	CD	1	1	1[O],
LEU	148	CD2	2	1	1[C], 1[O],
LEU	148	CD1	1	1	1[O],
LEU	148	CG	1	1	1[O],
TYR	149	CD1	3	1	2[O], 1[C],
TYR	149	CZ	3	1	2[O], 1[C],
TYR	149	CD2	3	1	2[O], 1[C],
TYR	149	CE1	3	1	2[O], 1[C],
TYR	149	CG	3	1	2[O], 1[C],
TYR	149	CE2	3	1	2[O], 1[C],
TRP	152	CD1	1	1	1[O],
TRP	152	CZ2	3	1	2[O], 1[C],
TRP	152	NE1	3	1	1[C], 2[O],
TRP	152	CE2	2	1	2[O],
TRP	168	CE3	1	1	1[O],
TRP	168	CE2	3	1	2[O], 1[C],
TRP	168	CD1	1	1	1[O],
TRP	168	CD2	1	1	1[O],
TRP	168	CZ3	1	1	1[O],
TRP	168	NE1	3	1	2[O], 1[C],
TRP	168	CZ2	3	1	2[O], 1[C],
HIS	172	NE2	3	1	2[O], 1[C],
HIS	172	ND1	1	1	1[O],
HIS	172	CG	1	1	1[O],
HIS	172	CE1	3	1	2[O], 1[C],
HIS	172	CD2	3	1	2[O], 1[C],
GLU	212	CG	3	1	1[C], 2[O],
GLU	212	OE1	3	1	1[C], 2[O],
GLU	212	CD	3	1	1[C], 2[O],
GLU	212	OE2	3	1	2[O], 1[C],
PHE	215	CG	3	1	1[C], 2[O],
PHE	215	CZ	3	1	1[C], 2[O],
PHE	215	CD2	3	1	1[C], 2[O],
PHE	215	CE1	3	1	1[C], 2[O],
PHE	215	CE2	3	1	2[O], 1[C],
PHE	215	CD1	3	1	2[O], 1[C],
PHE	216	CD1	3	1	2[O], 1[C],
PHE	216	CE2	3	1	2[O], 1[C],
PHE	216	CD2	2	1	1[O], 1[C],
PHE	216	CE1	3	1	2[O], 1[C],
PHE	216	CG	2	1	1[O], 1[C],
PHE	216	CZ	3	1	1[C], 2[O],
Total = 79


Binding Site Information :		Doc...
Information extracted from the bests complexes created by comparative docking.