Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: DG2_A_3(3FDZ) / Model_3(3FDZ/A) = [5.5]	Download	263.75	-5.50	MVKLVFARHGESEWNKANLFTGWADVDLSEKGTQQAIDAGKLIKEAGIEFDQAYTSVLKRAIKTTNLALEASDQLWVPVEKSWRLNERHYGGLTGKNKAEAAEQFGDEQVHIWRRSYDVLPPNMDRDDEHSAHTDRRYASLDDSVIPDAENLKVTLERALPFWEDKIAPALKDGKNVFVGAHGNSIRALVKHIKGLSDDEIMDVEIPNFPPLVFEFDEKLNVVSEYYLGK
Complex: VO3_A_2(1E59) / Model_7(1E59/A) = [5.3]	Download	652.30	-7.46	MVKLVFARHGESEWNKANLFTGWADVDLSEKGTQQAIDAGKLIKEAGIEFDQAYTSVLKRAIKTTNLALEASDQLWVPVEKSWRLNERHYGGLTGKNKAEAAEQFGDEQVHIWRRSYDVLPPNMDRDDEHSAHTDRRYASLDDSVIPDAENLKVTLERALPFWEDKIAPALKDGKNVFVGAHGNSIRALVKHIKGLSDDEIMDVEIPNFPPLVFEFDEKLNVVSEYYLGK
Complex: 3PG_B_9(3GP5) / Model_25(3GP5/B) = [4.8]	Download	310.99	-7.43	MVKLVFARHGESEWNKANLFTGWADVDLSEKGTQQAIDAGKLIKEAGIEFDQAYTSVLKRAIKTTNLALEASDQLWVPVEKSWRLNERHYGGLTGKNKAEAAEQFGDEQVHIWRRSYDVLPPNMDRDDEHSAHTDRRYASLDDSVIPDAENLKVTLERALPFWEDKIAPALKDGKNVFVGAHGNSIRALVKHIKGLSDDEIMDVEIPNFPPLVFEFDEKLNVVSEYYLGK
Complex: TLA_C_7(5UM0) / Model_110(5UM0/C) = [3.7]	Download	628.83	-10.76	MVKLVFARHGESEWNKANLFTGWADVDLSEKGTQQAIDAGKLIKEAGIEFDQAYTSVLKRAIKTTNLALEASDQLWVPVEKSWRLNERHYGGLTGKNKAEAAEQFGDEQVHIWRRSYDVLPPNMDRDDEHSAHTDRRYASLDDSVIPDAENLKVTLERALPFWEDKIAPALKDGKNVFVGAHGNSIRALVKHIKGLSDDEIMDVEIPNFPPLVFEFDEKLNVVSEYYLGK
Complex: IHP_J_10(1BQ3) / Model_47(1BQ3/A) = [3.5]	Download	1198.52	-3.30	MVKLVFARHGESEWNKANLFTGWADVDLSEKGTQQAIDAGKLIKEAGIEFDQAYTSVLKRAIKTTNLALEASDQLWVPVEKSWRLNERHYGGLTGKNKAEAAEQFGDEQVHIWRRSYDVLPPNMDRDDEHSAHTDRRYASLDDSVIPDAENLKVTLERALPFWEDKIAPALKDGKNVFVGAHGNSIRALVKHIKGLSDDEIMDVEIPNFPPLVFEFDEKLNVVSEYYLGK
Consensus [pKd Mean = 4.56]	-	610 (s=334)	-6 (s=2)	MVKLVFARHGESEWNKANLFTGWADVDLSEKGTQQAIDAGKLIKEAGIEFDQAYTSVLKRAIKTTNLALEASDQLWVPVEKSWRLNERHYGGLTGKNKAEAAEQFGDEQVHIWRRSYDVLPPNMDRDDEHSAHTDRRYASLDDSVIPDAENLKVTLERALPFWEDKIAPALKDGKNVFVGAHGNSIRALVKHIKGLSDDEIMDVEIPNFPPLVFEFDEKLNVVSEYYLGK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	8	NE	70	6	16[C], 44[O], 4[V], 6[P],
ARG	8	CD	39	6	4[P], 2[V], 24[O], 9[C],
ARG	8	CG	24	6	2[P], 1[V], 17[O], 4[C],
ARG	8	CZ	79	6	6[P], 19[C], 4[V], 50[O],
HIS	9	CE1	51	6	31[O], 2[V], 15[C], 3[P],
HIS	9	ND1	28	6	17[O], 1[V], 7[C], 3[P],
HIS	9	NE2	46	6	3[P], 2[V], 27[O], 14[C],
HIS	9	CG	19	6	2[C], 14[O], 1[V], 2[P],
HIS	9	CD2	26	6	2[P], 6[C], 1[V], 17[O],
GLU	11	CG	18	6	2[P], 13[O], 3[C],
GLU	11	OE1	8	6	6[O], 2[P],
GLU	11	CD	11	6	8[O], 1[C], 2[P],
GLU	11	OE2	11	6	1[C], 8[O], 2[P],
SER	12	OG	55	6	4[P], 15[C], 2[V], 34[O],
TRP	14	CG	13	6	1[C], 11[O], 1[P],
TRP	14	CD1	4	6	1[P], 3[O],
TRP	14	NE1	4	6	3[O], 1[P],
TRP	14	CZ3	11	6	1[P], 10[O],
TRP	14	CE3	23	6	2[P], 5[C], 1[V], 15[O],
TRP	14	CD2	11	6	10[O], 1[P],
TRP	14	CE2	4	6	1[P], 3[O],
ASN	15	ND2	92	6	58[O], 4[V], 21[C], 9[P],
ASN	15	CG	75	6	22[C], 45[O], 3[V], 5[P],
ASN	15	OD1	64	6	4[P], 1[V], 38[O], 21[C],
LYS	16	CG	1	6	1[O],
ASN	18	CG	4	6	4[O],
ASN	18	OD1	15	6	1[P], 12[O], 2[C],
ASN	18	ND2	10	6	1[P], 6[O], 3[C],
LEU	19	CD1	1	6	1[O],
LEU	19	CG	2	6	2[O],
PHE	20	CD2	43	6	4[P], 1[V], 28[O], 10[C],
PHE	20	CE1	55	6	14[C], 35[O], 2[V], 4[P],
PHE	20	CE2	28	6	19[O], 7[C], 2[P],
PHE	20	CZ	39	6	4[P], 1[V], 25[O], 9[C],
PHE	20	CG	59	6	18[C], 35[O], 2[V], 4[P],
PHE	20	CD1	63	6	18[C], 38[O], 2[V], 5[P],
THR	21	OG1	73	6	45[O], 3[V], 19[C], 6[P],
THR	21	CG2	56	6	3[P], 2[V], 35[O], 16[C],
TRP	23	CD1	4	6	4[O],
VAL	26	CG2	12	6	2[C], 8[O], 2[P],
VAL	26	CG1	11	6	1[V], 9[O], 1[P],
LEU	28	CD2	1	6	1[O],
LEU	28	CD1	2	6	2[O],
LEU	28	CG	1	6	1[O],
SER	29	OG	2	6	2[O],
LYS	31	CE	2	6	2[O],
LYS	31	NZ	3	6	2[O], 1[P],
LYS	31	CD	2	6	2[O],
GLN	35	CG	1	6	1[O],
SER	56	OG	1	6	1[O],
LEU	58	CG	1	6	1[O],
LEU	58	CD1	6	6	5[O], 1[P],
ARG	60	NE	42	6	3[P], 10[C], 2[V], 27[O],
ARG	60	CZ	46	6	2[P], 12[C], 2[V], 30[O],
ARG	60	CD	36	6	3[P], 7[C], 2[V], 24[O],
ARG	60	CG	13	6	10[O], 1[V], 2[P],
GLU	87	OE2	88	6	7[P], 22[C], 4[V], 55[O],
GLU	87	CG	66	6	4[P], 17[C], 3[V], 42[O],
GLU	87	OE1	65	6	40[O], 4[V], 17[C], 4[P],
GLU	87	CD	79	6	18[C], 52[O], 4[V], 5[P],
ARG	88	NE	49	6	11[C], 33[O], 2[V], 3[P],
ARG	88	CD	35	6	2[P], 10[C], 2[V], 21[O],
ARG	88	CZ	47	6	3[P], 2[V], 29[O], 13[C],
ARG	88	CG	21	6	13[O], 2[V], 6[C],
TYR	90	CD2	67	6	42[O], 3[V], 17[C], 5[P],
TYR	90	CZ	69	6	44[O], 3[V], 18[C], 4[P],
TYR	90	CE1	60	6	4[P], 2[V], 38[O], 16[C],
TYR	90	CD1	55	6	3[P], 2[V], 34[O], 16[C],
TYR	90	CG	57	6	3[P], 2[V], 36[O], 16[C],
TYR	90	CE2	78	6	49[O], 4[V], 19[C], 6[P],
LEU	93	CD2	1	6	1[O],
THR	94	CG2	11	6	8[O], 3[C],
THR	94	OG1	12	6	3[C], 9[O],
LYS	98	NZ	99	6	22[C], 64[O], 4[V], 9[P],
LYS	98	CG	59	6	5[P], 17[C], 2[V], 35[O],
LYS	98	CE	90	6	59[O], 4[V], 22[C], 5[P],
LYS	98	CD	80	6	5[P], 4[V], 49[O], 22[C],
VAL	110	CG1	6	6	6[O],
ARG	114	CD	52	6	11[C], 34[O], 2[V], 5[P],
ARG	114	CG	47	6	4[P], 10[C], 2[V], 31[O],
ARG	114	NE	65	6	5[P], 18[C], 3[V], 39[O],
ARG	114	CZ	50	6	11[C], 32[O], 3[V], 4[P],
ARG	115	CZ	37	6	4[P], 3[V], 24[O], 6[C],
ARG	115	CG	23	6	4[P], 2[V], 17[O],
ARG	115	CD	28	6	22[O], 2[V], 4[P],
ARG	115	NE	31	6	4[P], 2[V], 23[O], 2[C],
LEU	152	CD1	1	6	1[O],
HIS	182	CG	20	6	13[O], 6[C], 1[P],
HIS	182	CE1	13	6	3[C], 9[O], 1[P],
HIS	182	NE2	6	6	5[O], 1[P],
HIS	182	ND1	30	6	1[P], 2[V], 19[O], 8[C],
HIS	182	CD2	6	6	5[O], 1[P],
ASN	184	CG	65	6	42[O], 3[V], 16[C], 4[P],
ASN	184	OD1	57	6	3[P], 3[V], 36[O], 15[C],
ASN	184	ND2	77	6	49[O], 4[V], 18[C], 6[P],
SER	185	OG	5	6	4[O], 1[P],
ILE	186	CD1	1	6	1[O],
ILE	186	CG1	1	6	1[O],
ARG	187	CG	6	6	6[O],
ARG	187	CD	17	6	11[O], 2[V], 1[C], 3[P],
ARG	187	CZ	16	6	3[P], 1[V], 12[O],
ARG	187	NE	16	6	3[P], 1[V], 12[O],
GLU	205	CG	20	6	4[P], 1[C], 1[V], 14[O],
GLU	205	CD	24	6	1[C], 17[O], 2[V], 4[P],
GLU	205	OE1	15	6	2[P], 1[V], 12[O],
GLU	205	OE2	29	6	4[P], 2[C], 20[O], 3[V],
ILE	206	CG2	1	6	1[O],
ASN	208	OD1	36	6	7[C], 23[O], 2[V], 4[P],
ASN	208	ND2	41	6	25[O], 2[V], 10[C], 4[P],
ASN	208	CG	32	6	4[P], 22[O], 2[V], 4[C],
PHE	209	CE2	2	6	2[O],
PHE	209	CE1	2	6	2[O],
PHE	209	CZ	3	6	2[O], 1[P],
PHE	209	CD1	1	6	1[O],
Total = 114


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