Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: AP5_A_7(2ORI) / Model_13(2ORI/A) = [14.6]	Download	1354.71	13.12	MNLILMGLPGAGKGTQAEKIIDAYGIPHISTGDMFRAAMQNETALGLEAKSYMDKGALVPDEVTNGIVKERLAEPDTEKGFLLDGFPRTLDQAKALDAMLKDLNKKIDAVIDIHVGEEILVERLAGRFICSNCGATYHKIFNPTKVEDTCDRCGGHEFYQREDDKPETVKNRLAINIKNSEPILAYYKEQGLLNTIDGAREIDAVFADVQKIIEK
Complex: ANP_A_4(1ANK) / Model_57(1ANK/A) = [10.5]	Download	1087.14	1.64	MNLILMGLPGAGKGTQAEKIIDAYGIPHISTGDMFRAAMQNETALGLEAKSYMDKGALVPDEVTNGIVKERLAEPDTEKGFLLDGFPRTLDQAKALDAMLKDLNKKIDAVIDIHVGEEILVERLAGRFICSNCGATYHKIFNPTKVEDTCDRCGGHEFYQREDDKPETVKNRLAINIKNSEPILAYYKEQGLLNTIDGAREIDAVFADVQKIIEK
Complex: ADP_A_3(5G40) / Model_2(5G40/A) = [9.6]	Download	945.46	3.45	MNLILMGLPGAGKGTQAEKIIDAYGIPHISTGDMFRAAMQNETALGLEAKSYMDKGALVPDEVTNGIVKERLAEPDTEKGFLLDGFPRTLDQAKALDAMLKDLNKKIDAVIDIHVGEEILVERLAGRFICSNCGATYHKIFNPTKVEDTCDRCGGHEFYQREDDKPETVKNRLAINIKNSEPILAYYKEQGLLNTIDGAREIDAVFADVQKIIEK
Complex: AMP_A_3(1ANK) / Model_57(1ANK/A) = [7.9]	Download	646.84	13.21	MNLILMGLPGAGKGTQAEKIIDAYGIPHISTGDMFRAAMQNETALGLEAKSYMDKGALVPDEVTNGIVKERLAEPDTEKGFLLDGFPRTLDQAKALDAMLKDLNKKIDAVIDIHVGEEILVERLAGRFICSNCGATYHKIFNPTKVEDTCDRCGGHEFYQREDDKPETVKNRLAINIKNSEPILAYYKEQGLLNTIDGAREIDAVFADVQKIIEK
Consensus [pKd Mean = 10.65]	-	1008 (s=255)	7 (s=5)	MNLILMGLPGAGKGTQAEKIIDAYGIPHISTGDMFRAAMQNETALGLEAKSYMDKGALVPDEVTNGIVKERLAEPDTEKGFLLDGFPRTLDQAKALDAMLKDLNKKIDAVIDIHVGEEILVERLAGRFICSNCGATYHKIFNPTKVEDTCDRCGGHEFYQREDDKPETVKNRLAINIKNSEPILAYYKEQGLLNTIDGAREIDAVFADVQKIIEK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	5	CD1	5	4	4[O], 1[P],
LEU	5	CD2	2	4	2[O],
PRO	9	CG	35	4	5[C], 8[P], 1[N], 21[O],
PRO	9	CD	22	4	15[O], 6[P], 1[N],
LYS	13	CD	36	4	9[P], 1[N], 26[O],
LYS	13	NZ	49	4	2[N], 11[P], 4[C], 32[O],
LYS	13	CG	42	4	31[O], 10[P], 1[N],
LYS	13	CE	46	4	32[O], 11[P], 1[C], 2[N],
THR	15	CG2	71	4	23[O], 15[N], 30[C], 3[P],
THR	15	OG1	81	4	16[N], 6[P], 30[C], 29[O],
GLN	16	OE1	31	4	13[C], 1[P], 13[N], 4[O],
GLN	16	CD	20	4	10[C], 7[N], 3[O],
GLN	16	CG	19	4	3[O], 9[C], 1[P], 6[N],
GLN	16	NE2	9	4	6[N], 3[C],
GLU	18	OE1	4	4	4[O],
GLU	18	CD	3	4	1[P], 2[O],
GLU	18	CG	1	4	1[O],
GLU	18	OE2	7	4	5[O], 1[P], 1[C],
HIS	28	NE2	3	4	3[O],
HIS	28	CE1	4	4	4[O],
SER	30	OG	33	4	18[O], 4[N], 6[C], 5[P],
THR	31	CG2	28	4	12[C], 10[N], 6[O],
THR	31	OG1	45	4	13[O], 2[P], 20[C], 10[N],
ASP	33	OD2	6	4	1[P], 5[O],
ASP	33	OD1	17	4	13[O], 1[C], 3[P],
ASP	33	CG	10	4	2[P], 8[O],
PHE	35	CD2	28	4	8[N], 16[C], 4[O],
PHE	35	CD1	43	4	11[O], 2[P], 20[C], 10[N],
PHE	35	CZ	31	4	4[O], 17[C], 10[N],
PHE	35	CE2	28	4	14[C], 10[N], 4[O],
PHE	35	CG	36	4	10[N], 20[C], 6[O],
PHE	35	CE1	39	4	8[O], 1[P], 20[C], 10[N],
ARG	36	NE	27	4	8[C], 3[P], 1[N], 15[O],
ARG	36	CD	15	4	9[O], 2[P], 4[C],
ARG	36	CZ	36	4	19[O], 5[P], 11[C], 1[N],
ARG	36	CG	14	4	6[O], 2[P], 6[C],
MET	39	SD	2	4	1[O], 1[C],
TYR	52	CG	8	4	4[C], 2[N], 2[O],
TYR	52	CD1	3	4	1[N], 2[O],
TYR	52	CD2	4	4	2[O], 1[N], 1[C],
MET	53	SD	35	4	16[C], 2[P], 6[N], 11[O],
MET	53	CG	37	4	11[O], 2[P], 18[C], 6[N],
MET	53	CE	30	4	11[O], 4[N], 14[C], 1[P],
LEU	58	CD1	27	4	3[O], 14[C], 10[N],
LEU	58	CG	35	4	6[O], 19[C], 10[N],
LEU	58	CD2	41	4	10[O], 10[N], 1[P], 20[C],
VAL	59	CG1	29	4	4[O], 15[C], 10[N],
VAL	59	CG2	38	4	10[N], 20[C], 8[O],
PRO	60	CD	9	4	1[O], 4[N], 4[C],
PRO	60	CG	4	4	2[C], 2[N],
ASP	61	CG	8	4	4[C], 4[N],
ASP	61	OD1	14	4	6[N], 8[C],
ASP	61	OD2	4	4	2[C], 2[N],
VAL	63	CG1	2	4	1[N], 1[C],
THR	64	OG1	26	4	10[N], 14[C], 2[O],
THR	64	CG2	22	4	10[N], 12[C],
ASN	65	CG	3	4	3[N],
ASN	65	OD1	7	4	4[N], 3[C],
ILE	67	CD1	8	4	4[C], 4[N],
VAL	68	CG2	8	4	3[C], 5[N],
ASP	84	CG	33	4	24[O], 8[P], 1[N],
ASP	84	OD1	44	4	2[N], 10[P], 1[C], 31[O],
ASP	84	OD2	39	4	27[O], 11[P], 1[N],
PHE	86	CE2	15	4	8[C], 7[N],
PHE	86	CE1	5	4	2[C], 3[N],
PHE	86	CG	14	4	6[N], 8[C],
PHE	86	CD1	9	4	3[C], 6[N],
PHE	86	CZ	6	4	2[C], 4[N],
PHE	86	CD2	20	4	10[C], 10[N],
PRO	87	CG	2	4	2[N],
PRO	87	CD	2	4	2[N],
ARG	88	CD	48	4	15[O], 3[P], 20[C], 10[N],
ARG	88	NE	52	4	10[N], 4[P], 20[C], 18[O],
ARG	88	CG	39	4	17[C], 1[P], 10[N], 11[O],
ARG	88	CZ	58	4	20[C], 5[P], 10[N], 23[O],
THR	89	OG1	8	4	4[C], 4[N],
THR	89	CG2	14	4	8[C], 6[N],
GLN	92	CG	15	4	8[C], 7[N],
GLN	92	CD	20	4	10[N], 10[C],
GLN	92	OE1	20	4	10[N], 10[C],
GLN	92	NE2	20	4	10[N], 10[C],
ILE	113	CG1	3	4	3[O],
ILE	113	CG2	16	4	3[O], 6[N], 7[C],
ILE	113	CD1	20	4	12[O], 4[P], 1[C], 3[N],
VAL	115	CG1	19	4	8[N], 11[C],
VAL	115	CG2	23	4	9[N], 12[C], 2[O],
ILE	119	CD1	4	4	2[C], 2[N],
ILE	119	CG2	14	4	8[C], 4[N], 2[O],
LEU	120	CD2	16	4	11[O], 1[P], 4[C],
LEU	120	CG	3	4	1[O], 1[N], 1[C],
LEU	120	CD1	11	4	6[O], 2[P], 2[C], 1[N],
GLU	122	CG	3	4	1[O], 1[N], 1[C],
ARG	123	CD	70	4	21[O], 15[N], 30[C], 4[P],
ARG	123	NE	67	4	18[O], 15[N], 30[C], 4[P],
ARG	123	CZ	65	4	15[N], 3[P], 30[C], 17[O],
ARG	123	CG	63	4	15[N], 3[P], 30[C], 15[O],
LEU	124	CD2	60	4	35[O], 9[P], 15[C], 1[N],
LEU	124	CD1	32	4	6[C], 5[P], 1[N], 20[O],
LEU	124	CG	49	4	28[O], 9[P], 11[C], 1[N],
ARG	127	CZ	73	4	1[N], 11[P], 17[C], 44[O],
ARG	127	NE	68	4	40[O], 2[N], 16[C], 10[P],
ARG	127	CG	56	4	4[N], 8[P], 15[C], 29[O],
ARG	127	CD	63	4	17[C], 8[P], 3[N], 35[O],
PHE	128	CD1	4	4	4[O],
PHE	128	CE1	3	4	3[O],
PHE	128	CG	3	4	3[O],
ILE	129	CG1	7	4	3[O], 3[C], 1[P],
ILE	129	CG2	21	4	2[P], 7[C], 12[O],
ILE	129	CD1	10	4	2[P], 2[C], 6[O],
THR	136	CG2	60	4	30[O], 8[P], 19[C], 3[N],
THR	136	OG1	62	4	6[N], 6[P], 21[C], 29[O],
TYR	137	CE2	1	4	1[O],
TYR	137	CD1	5	4	5[O],
TYR	137	CD2	5	4	1[C], 4[O],
TYR	137	CG	11	4	6[O], 5[C],
TYR	137	CE1	1	4	1[O],
HIS	138	CG	54	4	12[O], 30[C], 12[N],
HIS	138	ND1	43	4	9[O], 9[N], 25[C],
HIS	138	CD2	58	4	30[C], 2[P], 12[N], 14[O],
HIS	138	CE1	35	4	6[N], 20[C], 9[O],
HIS	138	NE2	45	4	7[N], 26[C], 12[O],
PHE	141	CZ	25	4	3[O], 9[N], 13[C],
PHE	141	CD1	29	4	4[O], 15[C], 10[N],
PHE	141	CD2	54	4	9[O], 15[N], 30[C],
PHE	141	CG	51	4	27[C], 15[N], 9[O],
PHE	141	CE2	47	4	9[O], 11[N], 27[C],
PHE	141	CE1	21	4	1[O], 13[C], 7[N],
ASN	142	OD1	34	4	18[C], 9[N], 7[O],
ASN	142	ND2	46	4	25[C], 11[N], 10[O],
ASN	142	CG	46	4	13[N], 24[C], 9[O],
PRO	143	CD	3	4	3[O],
ARG	161	CG	12	4	8[O], 2[C], 2[P],
ARG	161	NE	38	4	25[O], 1[N], 5[C], 7[P],
ARG	161	CD	29	4	19[O], 5[P], 4[C], 1[N],
ARG	161	CZ	50	4	31[O], 11[P], 7[C], 1[N],
ASP	163	OD1	24	4	4[P], 6[C], 14[O],
ASP	163	CG	31	4	10[C], 4[P], 17[O],
ASP	163	OD2	40	4	2[N], 5[P], 11[C], 22[O],
ASP	164	CG	18	4	12[O], 4[C], 2[P],
ASP	164	OD2	26	4	9[C], 3[P], 14[O],
ASP	164	OD1	26	4	15[O], 6[C], 4[P], 1[N],
THR	168	CG2	5	4	2[C], 3[O],
VAL	169	CG1	1	4	1[O],
VAL	169	CG2	3	4	1[P], 2[O],
ARG	172	CG	28	4	10[C], 3[P], 15[O],
ARG	172	CZ	39	4	24[O], 6[P], 8[C], 1[N],
ARG	172	CD	36	4	20[O], 5[P], 10[C], 1[N],
ARG	172	NE	39	4	9[C], 5[P], 1[N], 24[O],
LEU	173	CD2	1	4	1[O],
ILE	175	CD1	5	4	2[O], 2[C], 1[N],
ILE	175	CG2	13	4	6[C], 3[N], 4[O],
ILE	175	CG1	3	4	3[O],
ASN	176	OD1	30	4	14[O], 3[P], 10[C], 3[N],
ASN	176	ND2	29	4	5[N], 3[P], 10[C], 11[O],
ASN	176	CG	23	4	9[C], 1[P], 3[N], 10[O],
ASN	179	ND2	2	4	1[C], 1[N],
ASP	197	OD1	1	4	1[N],
ARG	200	CG	3	4	3[N],
ARG	200	CD	1	4	1[N],
ARG	200	NE	1	4	1[N],
GLU	201	CD	1	4	1[N],
GLU	201	CG	12	4	7[N], 5[C],
ILE	202	CG1	47	4	15[N], 23[C], 9[O],
ILE	202	CD1	59	4	15[N], 1[P], 28[C], 15[O],
ILE	202	CG2	35	4	17[C], 15[N], 3[O],
VAL	205	CG1	15	4	8[N], 7[C],
VAL	205	CG2	24	4	15[C], 9[N],
Total = 167


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