Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C7_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 C7_S1
Complex: TS1_E_(1W29) / Model_13(1W29/A) = [3.3]	Download	909.36	12.60	MAIRRIEGLLHLASEGRYAILVGRFNSFVVEHLLEGAIDTLKRHGVNEDNITVIHAPGAWELPIVAKKLATSNQFDAIIALGAVIRGSTPHFDFVAGECAKGLGVVALESSLPVINGVLTTDSIEQAIERSGTKAGNKGSEAALTAIEMVNLLKAI
Consensus [pKd Mean = 3.30]	-	909 (s=0)	12 (s=0)	MAIRRIEGLLHLASEGRYAILVGRFNSFVVEHLLEGAIDTLKRHGVNEDNITVIHAPGAWELPIVAKKLATSNQFDAIIALGAVIRGSTPHFDFVAGECAKGLGVVALESSLPVINGVLTTDSIEQAIERSGTKAGNKGSEAALTAIEMVNLLKAI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	78	O	1	1	1[O],
ILE	79	CG2	2	1	1[C], 1[O],
ILE	79	CA	2	1	1[C], 1[O],
ILE	79	CG1	2	1	1[C], 1[O],
ALA	80	O	3	1	2[O], 1[C],
ALA	80	CB	1	1	1[O],
ALA	80	N	2	1	1[O], 1[C],
PRO	113	C	1	1	1[O],
PRO	113	CB	1	1	1[O],
VAL	114	CG1	1	1	1[O],
VAL	114	CA	2	1	1[O], 1[C],
VAL	114	O	6	1	3[C], 3[O],
VAL	114	C	5	1	3[C], 2[O],
VAL	114	N	1	1	1[O],
VAL	114	CB	1	1	1[O],
ILE	115	CA	7	1	4[C], 3[O],
ILE	115	O	6	1	3[C], 3[O],
ILE	115	C	7	1	4[C], 3[O],
ILE	115	CB	7	1	4[C], 3[O],
ILE	115	CD1	6	1	3[C], 3[O],
ILE	115	CG2	9	1	4[O], 5[C],
ILE	115	CG1	6	1	3[O], 3[C],
ILE	115	N	6	1	3[C], 3[O],
ASN	116	ND2	8	1	3[O], 5[C],
ASN	116	OD1	5	1	3[C], 2[O],
ASN	116	N	9	1	5[C], 4[O],
ASN	116	CG	8	1	5[C], 3[O],
ASN	116	CB	9	1	5[C], 4[O],
ASN	116	C	10	1	5[O], 5[C],
ASN	116	CA	9	1	5[C], 4[O],
ASN	116	O	12	1	5[O], 6[C], 1[N],
GLY	117	O	2	1	1[C], 1[O],
GLY	117	N	6	1	3[O], 3[C],
GLY	117	C	4	1	2[O], 2[C],
GLY	117	CA	5	1	2[O], 3[C],
VAL	118	N	4	1	2[C], 2[O],
VAL	118	C	1	1	1[O],
VAL	118	CA	1	1	1[O],
VAL	118	O	1	1	1[O],
LEU	119	CD2	1	1	1[O],
THR	120	O	3	1	1[P], 2[O],
THR	120	OG1	2	1	2[O],
THR	120	N	2	1	2[O],
THR	120	C	2	1	2[O],
THR	121	CA	2	1	2[O],
THR	121	CG2	3	1	2[O], 1[P],
THR	121	CB	2	1	2[O],
THR	121	N	1	1	1[O],
ASP	122	OD2	1	1	1[O],
GLN	126	NE2	4	1	3[O], 1[P],
GLN	126	C	1	1	1[O],
GLN	126	O	2	1	1[O], 1[P],
GLN	126	CG	4	1	3[O], 1[P],
GLN	126	CB	4	1	1[P], 3[O],
GLN	126	OE1	4	1	3[O], 1[P],
GLN	126	CD	4	1	1[P], 3[O],
GLN	126	CA	1	1	1[O],
ARG	130	CA	1	1	1[O],
ARG	130	CZ	6	1	4[O], 1[P], 1[C],
ARG	130	CG	5	1	4[O], 1[P],
ARG	130	CB	3	1	1[P], 2[O],
ARG	130	CD	6	1	1[C], 4[O], 1[P],
ARG	130	N	1	1	1[O],
ARG	130	NE	7	1	2[C], 1[P], 4[O],
LYS	138	O	6	1	3[O], 3[C],
LYS	138	CB	4	1	2[C], 2[O],
LYS	138	C	3	1	1[O], 2[C],
LYS	138	CA	4	1	2[C], 2[O],
LYS	138	CD	16	1	2[N], 7[C], 1[P], 6[O],
LYS	138	NZ	26	1	13[C], 3[N], 1[P], 9[O],
LYS	138	CG	5	1	3[O], 2[C],
LYS	138	CE	21	1	1[P], 6[O], 12[C], 2[N],
GLY	139	O	1	1	1[C],
Total = 73


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