Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ATP_B_8(2ZDQ) / Model_27(2ZDQ/B) = [8.3]	Download	952.27	11.44	MKQTIILLYGGRSAEREVSVLSAESVMRAVDYDRFTVKTFFISQSGDFIKTQEFSHAPGQEDRLMTNETIDWDKKVAPSAIYEEGAVVFPVLHGPMGEDGSVQGFLEVLKMPYVGCNILSSSLAMDKITTKRVLESAGIAQVPYVAIVEGDDVTAKIAEVEEKLAYPVFTKPSNMGSSVGISKSENQEELRQALKLAFRYDSRVLVEQGVNAREIEVGLLGNYDVKSTLPGEVVKDVAFYDYDAKYIDNKVTMDIPAKISDDVVAVMRQNAETAFRAIGGLGLSRCDFFYTDKGEIFLNELNTMPGFTQWSMYPLLWENMGISYPELIERLVDLAKESFDKREAHLI
Complex: ADP_C_9(2ZDG) / Model_104(2ZDG/C) = [7.5]	Download	639.77	16.57	MKQTIILLYGGRSAEREVSVLSAESVMRAVDYDRFTVKTFFISQSGDFIKTQEFSHAPGQEDRLMTNETIDWDKKVAPSAIYEEGAVVFPVLHGPMGEDGSVQGFLEVLKMPYVGCNILSSSLAMDKITTKRVLESAGIAQVPYVAIVEGDDVTAKIAEVEEKLAYPVFTKPSNMGSSVGISKSENQEELRQALKLAFRYDSRVLVEQGVNAREIEVGLLGNYDVKSTLPGEVVKDVAFYDYDAKYIDNKVTMDIPAKISDDVVAVMRQNAETAFRAIGGLGLSRCDFFYTDKGEIFLNELNTMPGFTQWSMYPLLWENMGISYPELIERLVDLAKESFDKREAHLI
Complex: ANP_C_6(2YZN) / Model_34(2YZN/C) = [4.7]	Download	1183.23	0.22	MKQTIILLYGGRSAEREVSVLSAESVMRAVDYDRFTVKTFFISQSGDFIKTQEFSHAPGQEDRLMTNETIDWDKKVAPSAIYEEGAVVFPVLHGPMGEDGSVQGFLEVLKMPYVGCNILSSSLAMDKITTKRVLESAGIAQVPYVAIVEGDDVTAKIAEVEEKLAYPVFTKPSNMGSSVGISKSENQEELRQALKLAFRYDSRVLVEQGVNAREIEVGLLGNYDVKSTLPGEVVKDVAFYDYDAKYIDNKVTMDIPAKISDDVVAVMRQNAETAFRAIGGLGLSRCDFFYTDKGEIFLNELNTMPGFTQWSMYPLLWENMGISYPELIERLVDLAKESFDKREAHLI
Consensus [pKd Mean = 6.83]	-	925 (s=222)	9 (s=6)	MKQTIILLYGGRSAEREVSVLSAESVMRAVDYDRFTVKTFFISQSGDFIKTQEFSHAPGQEDRLMTNETIDWDKKVAPSAIYEEGAVVFPVLHGPMGEDGSVQGFLEVLKMPYVGCNILSSSLAMDKITTKRVLESAGIAQVPYVAIVEGDDVTAKIAEVEEKLAYPVFTKPSNMGSSVGISKSENQEELRQALKLAFRYDSRVLVEQGVNAREIEVGLLGNYDVKSTLPGEVVKDVAFYDYDAKYIDNKVTMDIPAKISDDVVAVMRQNAETAFRAIGGLGLSRCDFFYTDKGEIFLNELNTMPGFTQWSMYPLLWENMGISYPELIERLVDLAKESFDKREAHLI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	15	OE1	16	3	10[O], 1[N], 5[P],
GLU	15	OE2	20	3	14[O], 5[P], 1[N],
GLU	15	CG	9	3	7[O], 2[P],
GLU	15	CD	19	3	13[O], 5[P], 1[N],
VAL	18	CG1	1	3	1[O],
GLU	98	OE2	7	3	5[O], 2[P],
GLU	98	CD	3	3	3[O],
GLU	98	OE1	4	3	1[P], 3[O],
MET	125	SD	3	3	3[O],
MET	125	CE	12	3	10[O], 2[P],
LYS	127	CE	47	3	4[N], 8[P], 26[O], 9[C],
LYS	127	CG	26	3	20[O], 6[P],
LYS	127	NZ	42	3	8[P], 2[N], 25[O], 7[C],
LYS	127	CD	34	3	4[C], 21[O], 3[N], 6[P],
LYS	131	NZ	15	3	6[N], 2[P], 3[C], 4[O],
LYS	131	CE	9	3	3[O], 6[N],
VAL	142	CG2	29	3	15[C], 14[N],
VAL	142	CG1	27	3	12[N], 15[C],
PRO	143	CD	4	3	1[C], 3[N],
PRO	143	CG	1	3	1[N],
VAL	160	CG1	3	3	2[C], 1[N],
VAL	160	CG2	5	3	3[N], 2[C],
GLU	161	CG	1	3	1[N],
GLU	162	OE1	40	3	9[O], 20[C], 1[P], 10[N],
GLU	162	CG	41	3	9[O], 20[C], 2[P], 10[N],
GLU	162	OE2	38	3	18[C], 9[O], 1[P], 10[N],
GLU	162	CD	40	3	9[O], 20[C], 1[P], 10[N],
PHE	169	CD1	18	3	5[N], 3[O], 10[C],
PHE	169	CG	20	3	1[P], 5[N], 10[C], 4[O],
PHE	169	CE1	18	3	5[N], 10[C], 3[O],
PHE	169	CD2	22	3	5[N], 1[P], 6[O], 10[C],
PHE	169	CE2	22	3	1[P], 5[N], 10[C], 6[O],
PHE	169	CZ	19	3	4[O], 10[C], 5[N],
LYS	171	CE	78	3	16[N], 6[P], 30[C], 26[O],
LYS	171	CD	66	3	23[O], 27[C], 10[N], 6[P],
LYS	171	NZ	81	3	30[C], 29[O], 6[P], 16[N],
LYS	171	CG	58	3	22[C], 21[O], 9[N], 6[P],
PRO	172	CG	3	3	2[O], 1[P],
PRO	172	CD	7	3	1[P], 6[O],
MET	175	CG	14	3	3[P], 10[O], 1[C],
MET	175	CE	12	3	2[C], 8[O], 2[P],
MET	175	SD	12	3	8[O], 2[C], 2[P],
SER	177	OG	16	3	4[P], 12[O],
SER	178	OG	61	3	3[N], 8[P], 16[C], 34[O],
VAL	179	CG2	3	3	3[O],
VAL	179	CG1	1	3	1[O],
ILE	181	CG2	60	3	22[O], 24[C], 6[P], 8[N],
ILE	181	CD1	65	3	21[C], 29[O], 8[P], 7[N],
ILE	181	CG1	47	3	23[O], 13[C], 6[P], 5[N],
LYS	183	CG	16	3	6[N], 9[C], 1[O],
LYS	183	NZ	6	3	3[C], 3[N],
LYS	183	CD	14	3	6[N], 8[C],
LYS	183	CE	11	3	5[C], 6[N],
LEU	205	CG	1	3	1[O],
LEU	205	CD2	4	3	2[N], 2[O],
LEU	205	CD1	4	3	1[O], 1[C], 2[N],
GLU	207	OE1	55	3	13[O], 24[C], 15[N], 3[P],
GLU	207	CG	27	3	3[O], 12[C], 12[N],
GLU	207	OE2	41	3	13[O], 13[C], 12[N], 3[P],
GLU	207	CD	41	3	15[N], 3[P], 7[O], 16[C],
GLN	208	CD	3	3	3[N],
GLN	208	CG	9	3	3[C], 6[N],
GLN	208	OE1	1	3	1[N],
VAL	210	CG2	27	3	15[N], 12[C],
VAL	210	CG1	21	3	9[N], 12[C],
ASN	211	OD1	3	3	2[C], 1[N],
ASN	211	CG	5	3	3[C], 2[N],
ASN	211	ND2	2	3	2[C],
GLU	214	OE1	55	3	10[N], 2[P], 25[C], 18[O],
GLU	214	OE2	61	3	18[O], 29[C], 2[P], 12[N],
GLU	214	CD	57	3	29[C], 16[O], 2[P], 10[N],
GLU	214	CG	49	3	27[C], 12[O], 10[N],
GLU	216	OE2	25	3	4[P], 1[N], 15[O], 5[C],
GLU	216	CG	4	3	4[O],
GLU	216	CD	9	3	8[O], 1[P],
GLU	216	OE1	5	3	4[O], 1[P],
VAL	233	CG1	5	3	5[O],
VAL	233	CG2	2	3	2[O],
LYS	235	CD	9	3	4[O], 5[C],
LYS	235	NZ	19	3	10[C], 6[O], 3[N],
LYS	235	CG	3	3	3[O],
LYS	235	CE	16	3	1[N], 9[C], 6[O],
VAL	237	CG1	1	3	1[O],
VAL	237	CG2	1	3	1[O],
PHE	239	CE2	18	3	11[C], 5[O], 2[N],
PHE	239	CZ	22	3	7[O], 13[C], 2[N],
PHE	239	CG	32	3	6[N], 18[C], 8[O],
PHE	239	CE1	37	3	3[P], 5[N], 15[O], 14[C],
PHE	239	CD2	25	3	7[O], 14[C], 4[N],
PHE	239	CD1	39	3	2[P], 6[N], 14[O], 17[C],
TYR	240	CG	29	3	10[C], 15[O], 2[P], 2[N],
TYR	240	CZ	14	3	1[P], 4[C], 9[O],
TYR	240	CE2	15	3	8[O], 7[C],
TYR	240	CD1	27	3	10[C], 13[O], 3[P], 1[N],
TYR	240	CE1	21	3	3[P], 7[C], 11[O],
TYR	240	CD2	23	3	10[C], 11[O], 2[P],
ASP	241	CG	1	3	1[C],
TYR	242	CD2	2	3	2[O],
LYS	245	CD	31	3	20[O], 6[C], 5[P],
LYS	245	CE	38	3	10[C], 23[O], 5[P],
LYS	245	CG	22	3	13[O], 6[C], 3[P],
LYS	245	NZ	38	3	5[P], 10[C], 23[O],
TYR	246	CD1	1	3	1[O],
TYR	246	CZ	5	3	4[O], 1[P],
TYR	246	CE1	3	3	1[P], 2[O],
TYR	246	CE2	2	3	1[O], 1[P],
TYR	246	CD2	1	3	1[O],
ARG	285	CG	1	3	1[O],
ARG	285	CD	4	3	1[P], 3[O],
ARG	285	CZ	15	3	11[O], 1[N], 3[P],
ARG	285	NE	11	3	8[O], 1[N], 2[P],
ASP	287	OD1	30	3	20[O], 3[C], 6[P], 1[N],
ASP	287	OD2	35	3	1[N], 6[P], 22[O], 6[C],
ASP	287	CG	35	3	1[N], 7[P], 22[O], 5[C],
PHE	289	CD1	63	3	1[P], 15[N], 30[C], 17[O],
PHE	289	CG	48	3	9[O], 24[C], 15[N],
PHE	289	CD2	62	3	27[C], 18[O], 2[P], 15[N],
PHE	289	CZ	70	3	22[O], 30[C], 3[P], 15[N],
PHE	289	CE1	66	3	18[O], 30[C], 3[P], 15[N],
PHE	289	CE2	67	3	15[N], 3[P], 30[C], 19[O],
THR	291	CG2	6	3	3[C], 3[N],
THR	291	OG1	10	3	4[C], 6[N],
PHE	297	CG	3	3	3[N],
PHE	297	CD1	3	3	3[N],
ASN	299	OD1	77	3	30[C], 25[O], 6[P], 16[N],
ASN	299	CG	83	3	30[C], 29[O], 8[P], 16[N],
ASN	299	ND2	85	3	34[O], 28[C], 15[N], 8[P],
GLU	300	CD	43	3	1[N], 8[P], 28[O], 6[C],
GLU	300	OE1	45	3	8[C], 28[O], 1[N], 8[P],
GLU	300	OE2	41	3	1[N], 8[P], 5[C], 27[O],
GLU	300	CG	38	3	26[O], 3[C], 8[P], 1[N],
ASN	302	CG	25	3	6[P], 1[N], 18[O],
ASN	302	ND2	31	3	22[O], 1[N], 8[P],
ASN	302	OD1	28	3	1[N], 8[P], 19[O],
Total = 134


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