Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: BTN_C_3(1HXD) / Model_2(1HXD/A) = [5.5]	Download	372.07	22.85	MDLETRQLQQLLSAKNQLPEVVLLKATTTSTNDDIREIAQKGITTGLVCSAQQTQGRGQHQRQWISPEGNIYLSTLVQTRTPLDGRLALEVALNILQIPQLQPLSLQVKWPNDLYSTQGKWGGILVEPLSQHQAIVGVGINLKTPPVTDSDQPITSLEDLGLEQMSRLELISELYVAIQNAARWFDHGCYNLAGRFNYHAAWLNQLVQFEHSQGLVYGRFVGISNEGAVILETPEPQQFYQGRLRPQTTQ
Consensus [pKd Mean = 5.50]	-	372 (s=0)	22 (s=0)	MDLETRQLQQLLSAKNQLPEVVLLKATTTSTNDDIREIAQKGITTGLVCSAQQTQGRGQHQRQWISPEGNIYLSTLVQTRTPLDGRLALEVALNILQIPQLQPLSLQVKWPNDLYSTQGKWGGILVEPLSQHQAIVGVGINLKTPPVTDSDQPITSLEDLGLEQMSRLELISELYVAIQNAARWFDHGCYNLAGRFNYHAAWLNQLVQFEHSQGLVYGRFVGISNEGAVILETPEPQQFYQGRLRPQTTQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	28	CG2	2	1	1[O], 1[N],
THR	29	CG2	1	1	1[O],
SER	30	OG	10	1	6[C], 2[N], 1[S], 1[O],
THR	31	CG2	9	1	1[O], 1[S], 2[N], 5[C],
THR	31	OG1	11	1	7[C], 2[N], 1[S], 1[O],
ASN	32	OD1	11	1	1[O], 1[S], 7[C], 2[N],
ASN	32	ND2	13	1	1[O], 9[C], 2[N], 1[S],
ASN	32	CG	11	1	1[O], 7[C], 2[N], 1[S],
CYS	49	SG	1	1	1[N],
GLN	53	NE2	12	1	1[S], 8[C], 2[N], 1[O],
GLN	53	OE1	11	1	1[O], 7[C], 2[N], 1[S],
GLN	53	CG	10	1	1[O], 1[S], 2[N], 6[C],
GLN	53	CD	11	1	1[O], 2[N], 7[C], 1[S],
ARG	57	CZ	6	1	3[C], 2[N], 1[O],
ARG	57	NE	8	1	1[O], 2[N], 5[C],
ARG	57	CD	10	1	1[O], 2[N], 7[C],
ARG	57	CG	14	1	2[O], 1[S], 9[C], 2[N],
GLN	59	OE1	6	1	2[O], 4[C],
GLN	59	NE2	6	1	4[C], 2[O],
GLN	59	CD	6	1	2[O], 4[C],
GLN	59	CG	7	1	5[C], 2[O],
HIS	60	CD2	2	1	1[O], 1[C],
HIS	60	CG	1	1	1[O],
HIS	60	NE2	1	1	1[O],
ARG	62	CZ	5	1	3[C], 2[O],
ARG	62	CG	3	1	2[O], 1[C],
ARG	62	CD	4	1	2[O], 2[C],
ARG	62	NE	5	1	2[O], 3[C],
TRP	64	CD1	16	1	2[N], 10[C], 1[S], 3[O],
TRP	64	CZ2	13	1	2[O], 1[N], 9[C], 1[S],
TRP	64	CZ3	11	1	1[S], 1[N], 7[C], 2[O],
TRP	64	CE3	14	1	3[O], 9[C], 1[N], 1[S],
TRP	64	NE1	16	1	10[C], 2[N], 1[S], 3[O],
TRP	64	CE2	16	1	2[N], 10[C], 1[S], 3[O],
TRP	64	CG	16	1	3[O], 1[S], 10[C], 2[N],
TRP	64	CD2	16	1	3[O], 1[S], 10[C], 2[N],
SER	66	OG	10	1	6[C], 2[N], 1[S], 1[O],
ILE	71	CG2	2	1	1[S], 1[C],
TYR	72	CZ	2	1	1[C], 1[S],
TYR	72	CD2	4	1	1[S], 3[C],
TYR	72	CE2	2	1	1[C], 1[S],
TYR	72	CE1	4	1	3[C], 1[S],
TYR	72	CD1	10	1	1[O], 1[S], 6[C], 2[N],
TYR	72	CG	10	1	1[S], 6[C], 2[N], 1[O],
LEU	73	CD2	1	1	1[C],
LEU	73	CD1	2	1	2[C],
LEU	73	CG	6	1	1[S], 1[N], 4[C],
SER	74	OG	11	1	1[O], 1[S], 2[N], 7[C],
LYS	109	NZ	1	1	1[O],
ASN	112	OD1	3	1	1[O], 2[C],
ASN	112	ND2	6	1	4[C], 2[O],
ASN	112	CG	4	1	2[O], 2[C],
ASP	113	CG	6	1	4[C], 2[O],
ASP	113	OD2	5	1	3[C], 2[O],
ASP	113	OD1	6	1	4[C], 2[O],
LYS	120	CG	4	1	2[O], 2[C],
LYS	120	CD	5	1	3[C], 2[O],
LYS	120	CE	7	1	2[O], 5[C],
LYS	120	NZ	7	1	5[C], 2[O],
ILE	124	CG2	8	1	7[C], 1[O],
ILE	124	CD1	2	1	2[C],
ILE	124	CG1	8	1	7[C], 1[O],
LEU	125	CD1	14	1	3[O], 2[N], 9[C],
LEU	125	CG	16	1	3[O], 2[N], 10[C], 1[S],
LEU	125	CD2	16	1	1[S], 2[N], 10[C], 3[O],
GLU	127	CG	1	1	1[N],
GLU	127	OE1	3	1	1[N], 1[C], 1[O],
GLU	127	CD	5	1	2[N], 2[C], 1[O],
GLU	127	OE2	9	1	1[O], 6[C], 2[N],
ILE	135	CG2	4	1	3[C], 1[N],
VAL	136	CG1	2	1	2[C],
VAL	138	CG1	8	1	7[C], 1[S],
VAL	138	CG2	7	1	1[S], 6[C],
ILE	140	CG1	2	1	1[C], 1[S],
Total = 74


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