Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C8_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 C8_S1
Complex: C2R_I_9(2NSL) / Model_57(2NSL/A) = [6.1]	Download	819.31	14.68	MNAVATDTQPLVGIIMGSQSDWATLEHTANMLKQLGVPFEAEVVSAHRTPDRLFEYAETARDRGIQVIIAGAGGAAHLPGMCAAKTDLPVLGVPVKSSILNGVDSLLSIVQMPAGIAVGTLAIGPAGATNAAIMAAQILGLTRPEIAKNVADFRAAQTDKVASNNIPGQV
Complex: NIA_A_2(2NSH) / Model_56(2NSH/A) = [5.7]	Download	963.45	14.84	MNAVATDTQPLVGIIMGSQSDWATLEHTANMLKQLGVPFEAEVVSAHRTPDRLFEYAETARDRGIQVIIAGAGGAAHLPGMCAAKTDLPVLGVPVKSSILNGVDSLLSIVQMPAGIAVGTLAIGPAGATNAAIMAAQILGLTRPEIAKNVADFRAAQTDKVASNNIPGQV
Complex: AIR_A_3(5CLJ) / Model_41(5CLJ/A) = [4.4]	Download	912.52	18.95	MNAVATDTQPLVGIIMGSQSDWATLEHTANMLKQLGVPFEAEVVSAHRTPDRLFEYAETARDRGIQVIIAGAGGAAHLPGMCAAKTDLPVLGVPVKSSILNGVDSLLSIVQMPAGIAVGTLAIGPAGATNAAIMAAQILGLTRPEIAKNVADFRAAQTDKVASNNIPGQV
Complex: CIT_M_13(2FWP) / Model_44(2FWP/B) = [4.2]	Download	357.05	11.77	MNAVATDTQPLVGIIMGSQSDWATLEHTANMLKQLGVPFEAEVVSAHRTPDRLFEYAETARDRGIQVIIAGAGGAAHLPGMCAAKTDLPVLGVPVKSSILNGVDSLLSIVQMPAGIAVGTLAIGPAGATNAAIMAAQILGLTRPEIAKNVADFRAAQTDKVASNNIPGQV
Complex: EDO_A_3(5CLF) / Model_9(5CLF/A) = [3.7]	Download	485.08	8.27	MNAVATDTQPLVGIIMGSQSDWATLEHTANMLKQLGVPFEAEVVSAHRTPDRLFEYAETARDRGIQVIIAGAGGAAHLPGMCAAKTDLPVLGVPVKSSILNGVDSLLSIVQMPAGIAVGTLAIGPAGATNAAIMAAQILGLTRPEIAKNVADFRAAQTDKVASNNIPGQV
Consensus [pKd Mean = 4.82]	-	707 (s=241)	13 (s=3)	MNAVATDTQPLVGIIMGSQSDWATLEHTANMLKQLGVPFEAEVVSAHRTPDRLFEYAETARDRGIQVIIAGAGGAAHLPGMCAAKTDLPVLGVPVKSSILNGVDSLLSIVQMPAGIAVGTLAIGPAGATNAAIMAAQILGLTRPEIAKNVADFRAAQTDKVASNNIPGQV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	15	O	2	6	2[O],
MET	16	SD	1	6	1[O],
MET	16	C	60	6	21[O], 30[C], 9[N],
MET	16	CA	43	6	7[N], 22[C], 14[O],
MET	16	N	9	6	9[O],
MET	16	CG	14	6	5[C], 9[O],
MET	16	O	51	6	16[O], 7[N], 28[C],
MET	16	CB	26	6	13[O], 13[C],
GLY	17	N	75	6	10[N], 34[C], 31[O],
GLY	17	O	94	6	42[O], 38[C], 10[N], 4[P],
GLY	17	CA	86	6	4[P], 10[N], 38[C], 34[O],
GLY	17	C	94	6	10[N], 38[C], 4[P], 42[O],
SER	18	CB	88	6	37[O], 37[C], 10[N], 4[P],
SER	18	OG	86	6	37[O], 8[N], 37[C], 4[P],
SER	18	C	72	6	34[O], 4[P], 6[N], 28[C],
SER	18	O	67	6	30[O], 27[C], 6[N], 4[P],
SER	18	CA	86	6	9[N], 37[C], 4[P], 36[O],
SER	18	N	94	6	10[N], 38[C], 4[P], 42[O],
GLN	19	O	16	6	12[O], 2[C], 2[P],
GLN	19	CA	27	6	4[P], 8[C], 15[O],
GLN	19	C	37	6	4[P], 13[C], 20[O],
GLN	19	CD	1	6	1[O],
GLN	19	CB	14	6	10[O], 4[P],
GLN	19	OE1	1	6	1[O],
GLN	19	N	58	6	4[P], 24[C], 30[O],
GLN	19	CG	5	6	5[O],
SER	20	O	46	6	24[O], 4[P], 18[C],
SER	20	C	51	6	26[O], 4[P], 21[C],
SER	20	CB	61	6	4[P], 24[C], 33[O],
SER	20	CA	55	6	21[C], 4[P], 30[O],
SER	20	N	55	6	30[O], 4[P], 21[C],
SER	20	OG	66	6	33[O], 3[N], 26[C], 4[P],
ASP	21	OD2	90	6	38[O], 10[N], 4[P], 38[C],
ASP	21	CG	81	6	4[P], 9[N], 37[C], 31[O],
ASP	21	OD1	83	6	33[O], 9[N], 37[C], 4[P],
ASP	21	CB	63	6	1[P], 30[C], 3[N], 29[O],
ASP	21	CA	52	6	24[O], 24[C], 4[P],
ASP	21	N	59	6	25[C], 1[N], 4[P], 29[O],
ASP	21	C	22	6	10[C], 12[O],
ASP	21	O	16	6	5[C], 11[O],
TRP	22	N	12	6	10[O], 2[C],
THR	24	OG1	4	6	4[O],
LEU	25	CD1	5	6	5[O],
LEU	25	CG	2	6	2[O],
VAL	43	C	1	6	1[O],
VAL	43	CG1	18	6	3[N], 6[C], 9[O],
VAL	44	CG1	3	6	3[O],
VAL	44	C	38	6	7[N], 16[C], 15[O],
VAL	44	CB	4	6	4[O],
VAL	44	O	48	6	22[C], 9[N], 17[O],
VAL	44	N	9	6	4[O], 3[N], 2[C],
VAL	44	CA	12	6	4[N], 4[C], 4[O],
SER	45	C	40	6	18[C], 10[N], 12[O],
SER	45	CA	53	6	10[N], 25[C], 18[O],
SER	45	OG	68	6	10[N], 28[C], 30[O],
SER	45	CB	60	6	25[O], 25[C], 10[N],
SER	45	O	30	6	14[C], 6[N], 10[O],
SER	45	N	37	6	14[O], 7[N], 16[C],
ALA	46	O	25	6	12[C], 4[N], 9[O],
ALA	46	CA	35	6	10[O], 15[C], 10[N],
ALA	46	CB	35	6	10[O], 15[C], 10[N],
ALA	46	C	34	6	10[N], 14[C], 10[O],
ALA	46	N	47	6	10[N], 21[C], 16[O],
HIS	47	CE1	31	6	12[O], 14[C], 5[N],
HIS	47	CA	36	6	10[O], 16[C], 10[N],
HIS	47	C	33	6	10[O], 8[N], 15[C],
HIS	47	ND1	44	6	15[O], 9[N], 20[C],
HIS	47	CD2	39	6	12[O], 10[N], 17[C],
HIS	47	O	21	6	4[N], 9[C], 8[O],
HIS	47	CG	44	6	14[O], 20[C], 10[N],
HIS	47	NE2	23	6	6[N], 10[C], 7[O],
HIS	47	CB	47	6	10[N], 22[C], 15[O],
HIS	47	N	40	6	10[N], 19[C], 11[O],
ARG	48	NE	80	6	4[P], 9[N], 36[C], 31[O],
ARG	48	CZ	87	6	10[N], 37[C], 4[P], 36[O],
ARG	48	CB	32	6	11[O], 14[C], 7[N],
ARG	48	CA	24	6	7[O], 11[C], 6[N],
ARG	48	CD	71	6	4[P], 8[N], 30[C], 29[O],
ARG	48	N	33	6	10[O], 15[C], 8[N],
ARG	48	CG	57	6	20[C], 8[N], 4[P], 25[O],
ARG	48	O	1	6	1[O],
ARG	48	C	12	6	5[O], 4[C], 3[N],
THR	49	OG1	8	6	5[O], 3[N],
THR	49	O	3	6	3[O],
THR	49	N	17	6	8[C], 4[N], 5[O],
THR	49	CG2	2	6	1[N], 1[O],
THR	49	CA	5	6	4[O], 1[N],
THR	49	C	3	6	3[O],
THR	49	CB	3	6	2[O], 1[N],
PRO	50	CB	2	6	2[O],
PRO	50	CA	2	6	2[O],
PRO	50	N	3	6	3[O],
PRO	50	CD	2	6	2[O],
LEU	53	CB	3	6	3[O],
LEU	53	CG	5	6	1[N], 1[C], 3[O],
LEU	53	CD1	10	6	3[C], 2[N], 5[O],
LEU	53	CD2	4	6	3[O], 1[C],
GLY	71	CA	20	6	8[C], 12[O],
GLY	71	N	6	6	6[O],
GLY	71	C	56	6	28[C], 9[N], 19[O],
GLY	71	O	65	6	23[O], 10[N], 32[C],
ALA	72	CB	71	6	26[O], 35[C], 10[N],
ALA	72	C	77	6	29[O], 38[C], 10[N],
ALA	72	CA	75	6	27[O], 10[N], 38[C],
ALA	72	N	67	6	33[C], 10[N], 24[O],
ALA	72	O	62	6	22[O], 7[N], 33[C],
GLY	73	CA	75	6	10[N], 38[C], 27[O],
GLY	73	N	78	6	38[C], 10[N], 30[O],
GLY	73	C	76	6	28[O], 38[C], 10[N],
GLY	73	O	81	6	10[N], 38[C], 2[P], 31[O],
GLY	74	C	60	6	7[N], 34[C], 19[O],
GLY	74	O	52	6	18[O], 7[N], 27[C],
GLY	74	CA	63	6	36[C], 6[N], 21[O],
GLY	74	N	70	6	26[O], 37[C], 7[N],
ALA	75	C	64	6	10[N], 30[C], 24[O],
ALA	75	CB	30	6	7[N], 15[C], 8[O],
ALA	75	N	61	6	21[O], 32[C], 8[N],
ALA	75	CA	35	6	11[O], 17[C], 7[N],
ALA	75	O	66	6	10[N], 32[C], 24[O],
ALA	76	N	61	6	10[N], 27[C], 24[O],
ALA	76	CA	67	6	10[N], 32[C], 25[O],
ALA	76	CB	60	6	28[C], 10[N], 22[O],
ALA	76	C	48	6	22[C], 10[N], 16[O],
ALA	76	O	21	6	7[O], 4[N], 10[C],
HIS	77	C	30	6	10[N], 11[C], 9[O],
HIS	77	NE2	19	6	6[O], 4[N], 9[C],
HIS	77	O	18	6	6[O], 4[N], 8[C],
HIS	77	N	48	6	16[O], 10[N], 22[C],
HIS	77	CB	33	6	9[O], 14[C], 10[N],
HIS	77	CA	31	6	10[N], 12[C], 9[O],
HIS	77	ND1	26	6	8[O], 11[C], 7[N],
HIS	77	CG	27	6	8[N], 11[C], 8[O],
HIS	77	CE1	21	6	9[C], 4[N], 8[O],
HIS	77	CD2	21	6	7[O], 4[N], 10[C],
LEU	78	CB	53	6	25[C], 10[N], 18[O],
LEU	78	C	18	6	4[N], 8[C], 6[O],
LEU	78	N	46	6	10[N], 20[C], 16[O],
LEU	78	CG	42	6	10[N], 16[C], 16[O],
LEU	78	O	11	6	1[N], 4[C], 6[O],
LEU	78	CD2	53	6	17[O], 26[C], 10[N],
LEU	78	CA	39	6	15[O], 10[N], 14[C],
LEU	78	CD1	28	6	13[C], 7[N], 8[O],
PRO	79	CA	4	6	3[O], 1[C],
PRO	79	CD	23	6	10[O], 4[N], 9[C],
PRO	79	C	1	6	1[O],
PRO	79	CB	3	6	3[O],
PRO	79	N	16	6	6[O], 3[N], 7[C],
PRO	79	CG	12	6	6[O], 3[C], 3[N],
GLY	80	N	3	6	3[O],
MET	81	N	3	6	3[O],
MET	81	CG	7	6	1[N], 1[C], 5[O],
MET	81	CB	7	6	5[O], 1[N], 1[C],
VAL	93	O	8	6	8[O],
PRO	94	C	6	6	6[O],
VAL	95	CG2	37	6	21[C], 3[N], 13[O],
VAL	95	CG1	41	6	24[C], 17[O],
VAL	95	C	19	6	9[C], 10[O],
VAL	95	O	25	6	10[O], 15[C],
VAL	95	N	20	6	10[C], 10[O],
VAL	95	CA	21	6	11[C], 10[O],
VAL	95	CB	44	6	25[C], 3[N], 16[O],
LYS	96	CA	4	6	4[O],
LYS	96	O	17	6	5[O], 12[C],
LYS	96	N	7	6	4[O], 3[C],
LYS	96	C	11	6	7[C], 4[O],
SER	97	CB	20	6	7[O], 13[C],
SER	97	OG	4	6	1[C], 3[O],
SER	97	C	4	6	4[O],
SER	97	CA	17	6	13[C], 4[O],
SER	97	N	11	6	4[O], 7[C],
SER	98	OG	1	6	1[C],
SER	98	N	5	6	3[O], 2[C],
SER	105	CA	2	6	2[N],
SER	105	OG	31	6	11[O], 17[C], 3[N],
SER	105	CB	12	6	3[N], 1[C], 8[O],
SER	108	CB	5	6	2[N], 3[O],
SER	108	OG	4	6	2[N], 2[O],
ILE	109	CD1	6	6	2[O], 2[C], 2[N],
ILE	109	CG1	5	6	3[O], 2[N],
Total = 179


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