Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: 6PV_A_2(5K00) / Model_29(5K00/A) = [10.8]	Download	1347.89	18.74	MRRLSSWRKMATAEKQKHDGRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFPEDPSYSSTMIDDEALKEVCEKFECSEEEVLSCLYNRNHQDPLAVAYHLIIDNRRIMNEAKDFYLATSPPDSFLDDHHLTRPHPERVPFLVAETPRARHTLDELNPQKSKHQGVRKAKWHLGIRSQSRPNDIMAEVCRAIKQLDYEWKVVNPYYLRVRRKNPVTSTYSKMSLQLYQVDSRTYLLDFRSIDDEITEAKSGTATPQRSGSVSNYRSCQRSDSDAEAQGKSSEVSLTSSVTSLDSSPVDLTPRPGSHTIEFFEMCANLIKILAQ
Complex: 7LV_A_2(5TVT) / Model_31(5TVT/A) = [8.7]	Download	1532.52	21.53	MRRLSSWRKMATAEKQKHDGRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFPEDPSYSSTMIDDEALKEVCEKFECSEEEVLSCLYNRNHQDPLAVAYHLIIDNRRIMNEAKDFYLATSPPDSFLDDHHLTRPHPERVPFLVAETPRARHTLDELNPQKSKHQGVRKAKWHLGIRSQSRPNDIMAEVCRAIKQLDYEWKVVNPYYLRVRRKNPVTSTYSKMSLQLYQVDSRTYLLDFRSIDDEITEAKSGTATPQRSGSVSNYRSCQRSDSDAEAQGKSSEVSLTSSVTSLDSSPVDLTPRPGSHTIEFFEMCANLIKILAQ
Complex: STU_A_5(4CFH) / Model_7(4CFH/A) = [8.5]	Download	782.26	27.85	MRRLSSWRKMATAEKQKHDGRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFPEDPSYSSTMIDDEALKEVCEKFECSEEEVLSCLYNRNHQDPLAVAYHLIIDNRRIMNEAKDFYLATSPPDSFLDDHHLTRPHPERVPFLVAETPRARHTLDELNPQKSKHQGVRKAKWHLGIRSQSRPNDIMAEVCRAIKQLDYEWKVVNPYYLRVRRKNPVTSTYSKMSLQLYQVDSRTYLLDFRSIDDEITEAKSGTATPQRSGSVSNYRSCQRSDSDAEAQGKSSEVSLTSSVTSLDSSPVDLTPRPGSHTIEFFEMCANLIKILAQ
Complex: TAK_A_2(3AQV) / Model_16(3AQV/A) = [8.2]	Download	1033.55	20.54	MRRLSSWRKMATAEKQKHDGRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFPEDPSYSSTMIDDEALKEVCEKFECSEEEVLSCLYNRNHQDPLAVAYHLIIDNRRIMNEAKDFYLATSPPDSFLDDHHLTRPHPERVPFLVAETPRARHTLDELNPQKSKHQGVRKAKWHLGIRSQSRPNDIMAEVCRAIKQLDYEWKVVNPYYLRVRRKNPVTSTYSKMSLQLYQVDSRTYLLDFRSIDDEITEAKSGTATPQRSGSVSNYRSCQRSDSDAEAQGKSSEVSLTSSVTSLDSSPVDLTPRPGSHTIEFFEMCANLIKILAQ
Complex: 0XZ_A_2(4GV1) / Model_37(4GV1/A) = [7.4]	Download	978.43	20.07	MRRLSSWRKMATAEKQKHDGRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFPEDPSYSSTMIDDEALKEVCEKFECSEEEVLSCLYNRNHQDPLAVAYHLIIDNRRIMNEAKDFYLATSPPDSFLDDHHLTRPHPERVPFLVAETPRARHTLDELNPQKSKHQGVRKAKWHLGIRSQSRPNDIMAEVCRAIKQLDYEWKVVNPYYLRVRRKNPVTSTYSKMSLQLYQVDSRTYLLDFRSIDDEITEAKSGTATPQRSGSVSNYRSCQRSDSDAEAQGKSSEVSLTSSVTSLDSSPVDLTPRPGSHTIEFFEMCANLIKILAQ
Consensus [pKd Mean = 8.72]	-	1134 (s=269)	21 (s=3)	MRRLSSWRKMATAEKQKHDGRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIKDIREHEWFKQDLPKYLFPEDPSYSSTMIDDEALKEVCEKFECSEEEVLSCLYNRNHQDPLAVAYHLIIDNRRIMNEAKDFYLATSPPDSFLDDHHLTRPHPERVPFLVAETPRARHTLDELNPQKSKHQGVRKAKWHLGIRSQSRPNDIMAEVCRAIKQLDYEWKVVNPYYLRVRRKNPVTSTYSKMSLQLYQVDSRTYLLDFRSIDDEITEAKSGTATPQRSGSVSNYRSCQRSDSDAEAQGKSSEVSLTSSVTSLDSSPVDLTPRPGSHTIEFFEMCANLIKILAQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	33	CD1	100	5	76[C], 6[O], 18[N],
LEU	33	CD2	93	5	16[N], 6[O], 71[C],
LEU	33	CG	102	5	18[N], 77[C], 7[O],
VAL	35	CG2	24	5	19[C], 2[O], 3[N],
VAL	35	CG1	18	5	2[N], 2[O], 14[C],
THR	37	CG2	4	5	4[C],
THR	37	OG1	7	5	6[C], 1[N],
PHE	38	CD1	1	5	1[C],
PHE	38	CG	5	5	5[C],
PHE	38	CE2	4	5	4[C],
PHE	38	CD2	8	5	8[C],
LYS	40	CG	3	5	3[C],
LYS	40	CD	1	5	1[C],
VAL	41	CG1	128	5	7[O], 100[C], 20[N],
VAL	41	CG2	127	5	7[O], 97[C], 22[N],
VAL	43	CG2	49	5	2[O], 37[C], 10[N],
VAL	43	CG1	3	5	1[O], 2[C],
LYS	56	CG	60	5	51[C], 3[O], 5[N],
LYS	56	CE	58	5	6[N], 4[O], 46[C],
LYS	56	NZ	62	5	7[N], 51[C], 3[O],
LYS	56	CD	71	5	7[N], 58[C], 5[O],
LEU	58	CD1	8	5	2[O], 5[C],
LEU	58	CD2	9	5	1[O], 8[C],
LEU	58	CG	6	5	1[O], 5[C],
ILE	63	CD1	1	5	1[C],
ILE	72	CD1	3	5	1[O], 2[C],
GLU	75	OE2	32	5	2[N], 3[O], 26[C],
GLU	75	OE1	32	5	25[C], 3[O], 2[N],
GLU	75	CD	29	5	2[N], 23[C], 3[O],
GLU	75	CG	21	5	15[C], 3[O], 2[N],
ILE	76	CG1	1	5	1[C],
ASN	78	OD1	2	5	2[C],
ASN	78	CG	5	5	4[C], 1[N],
ASN	78	ND2	5	5	1[N], 4[C],
LEU	79	CD2	24	5	2[N], 19[C], 3[O],
LEU	79	CG	20	5	15[C], 3[O], 2[N],
LEU	79	CD1	26	5	2[N], 21[C], 3[O],
PHE	82	CD2	6	5	6[C],
PHE	82	CE1	7	5	6[C], 1[N],
PHE	82	CZ	6	5	6[C],
PHE	82	CD1	7	5	1[N], 6[C],
PHE	82	CG	7	5	1[N], 6[C],
PHE	82	CE2	6	5	6[C],
ILE	87	CD1	7	5	1[O], 6[C],
ILE	87	CG1	7	5	6[C], 1[O],
ILE	87	CG2	12	5	1[O], 9[C], 2[N],
ILE	88	CG2	72	5	5[O], 55[C], 12[N],
ILE	88	CG1	83	5	6[O], 61[C], 16[N],
ILE	88	CD1	92	5	17[N], 5[O], 69[C],
LEU	90	CG	3	5	1[N], 2[C],
LEU	90	CD1	6	5	1[N], 5[C],
LEU	90	CD2	1	5	1[C],
MET	102	CE	27	5	20[C], 3[O], 3[N],
MET	102	CG	10	5	1[N], 2[O], 7[C],
MET	102	SD	19	5	2[N], 13[C], 3[O],
MET	104	CE	75	5	4[O], 59[C], 10[N],
MET	104	SD	62	5	4[O], 50[C], 8[N],
MET	104	CG	58	5	3[O], 46[C], 8[N],
GLU	105	CD	10	5	3[N], 6[C], 1[O],
GLU	105	OE2	4	5	1[C], 1[O], 2[N],
GLU	105	CG	20	5	1[O], 13[C], 6[N],
GLU	105	OE1	8	5	1[N], 1[O], 6[C],
TYR	106	CE2	57	5	13[N], 41[C], 3[O],
TYR	106	CD1	72	5	56[C], 3[O], 13[N],
TYR	106	CZ	59	5	11[N], 45[C], 3[O],
TYR	106	CE1	71	5	13[N], 54[C], 4[O],
TYR	106	CD2	56	5	2[O], 40[C], 14[N],
TYR	106	CG	61	5	12[N], 47[C], 2[O],
VAL	107	CG2	83	5	17[N], 2[O], 64[C],
VAL	107	CG1	61	5	45[C], 2[O], 14[N],
SER	108	OG	16	5	12[C], 1[O], 3[N],
GLU	111	CD	79	5	13[N], 60[C], 6[O],
GLU	111	OE2	86	5	7[O], 65[C], 14[N],
GLU	111	CG	88	5	7[O], 65[C], 16[N],
GLU	111	OE1	59	5	44[C], 5[O], 10[N],
PHE	113	CD1	1	5	1[O],
PHE	113	CE2	1	5	1[O],
PHE	113	CG	3	5	1[C], 1[O], 1[N],
PHE	113	CD2	2	5	1[N], 1[O],
ASP	114	OD1	18	5	15[C], 1[O], 2[N],
ASP	114	OD2	30	5	24[C], 2[O], 4[N],
ASP	114	CG	18	5	2[N], 1[O], 15[C],
TYR	115	CZ	2	5	2[C],
TYR	115	CD1	8	5	7[C], 1[N],
TYR	115	CE1	6	5	5[C], 1[N],
TYR	115	CD2	3	5	3[C],
TYR	115	CG	6	5	5[C], 1[N],
TYR	115	CE2	2	5	2[C],
CYS	117	SG	2	5	2[C],
LYS	118	NZ	10	5	1[N], 1[O], 8[C],
LYS	118	CD	7	5	1[N], 6[C],
LYS	118	CE	7	5	6[C], 1[N],
LYS	118	CG	7	5	1[N], 6[C],
ASN	119	ND2	6	5	5[C], 1[N],
ASN	119	CG	2	5	2[C],
ASN	119	OD1	3	5	3[C],
TYR	140	CE2	2	5	2[C],
TYR	140	CD2	2	5	2[C],
CYS	141	SG	6	5	6[C],
VAL	146	CG2	4	5	4[C],
VAL	146	CG1	3	5	3[C],
HIS	148	CE1	11	5	1[N], 8[C], 2[O],
HIS	148	CG	7	5	6[C], 1[N],
HIS	148	CD2	9	5	1[N], 1[O], 7[C],
HIS	148	NE2	11	5	1[N], 1[O], 9[C],
HIS	148	ND1	6	5	6[C],
ASP	150	CG	1	5	1[C],
ASP	150	OD2	5	5	4[C], 1[O],
ASP	150	OD1	2	5	2[C],
LEU	151	CD2	2	5	2[C],
LYS	152	NZ	12	5	1[O], 7[C], 4[N],
LYS	152	CD	6	5	1[N], 4[C], 1[O],
LYS	152	CG	6	5	1[N], 1[O], 4[C],
LYS	152	CE	17	5	4[N], 11[C], 2[O],
GLU	154	CD	11	5	4[N], 6[C], 1[O],
GLU	154	CG	27	5	3[O], 19[C], 5[N],
GLU	154	OE1	7	5	3[C], 1[O], 3[N],
GLU	154	OE2	7	5	4[C], 1[O], 2[N],
ASN	155	OD1	74	5	57[C], 7[O], 9[N],
ASN	155	ND2	28	5	3[O], 19[C], 6[N],
ASN	155	CG	49	5	36[C], 5[O], 7[N],
LEU	157	CD2	130	5	101[C], 6[O], 23[N],
LEU	157	CG	129	5	22[N], 101[C], 6[O],
LEU	157	CD1	136	5	23[N], 104[C], 8[O],
LEU	158	CG	1	5	1[C],
LEU	158	CD1	3	5	3[C],
LYS	165	CG	6	5	4[C], 2[N],
LYS	165	CD	4	5	1[C], 1[O], 2[N],
ILE	166	CG1	3	5	3[C],
ILE	166	CG2	10	5	1[O], 8[C], 1[N],
ILE	166	CD1	4	5	4[C],
ASP	168	OD1	71	5	56[C], 6[O], 8[N],
ASP	168	CG	78	5	7[O], 61[C], 9[N],
ASP	168	OD2	81	5	62[C], 7[O], 11[N],
PHE	169	CE1	27	5	3[N], 21[C], 3[O],
PHE	169	CD2	18	5	2[N], 2[O], 14[C],
PHE	169	CD1	32	5	4[O], 25[C], 3[N],
PHE	169	CG	27	5	4[O], 21[C], 2[N],
PHE	169	CZ	22	5	17[C], 2[O], 3[N],
PHE	169	CE2	17	5	2[O], 14[C], 1[N],
LEU	171	CG	2	5	1[C], 1[O],
LEU	171	CD2	2	5	1[O], 1[C],
SER	172	OG	2	5	1[N], 1[C],
ASN	173	ND2	10	5	2[N], 8[C],
ASN	173	CG	12	5	2[N], 10[C],
ASN	173	OD1	13	5	11[C], 2[N],
MET	174	CG	6	5	5[C], 1[N],
MET	174	SD	3	5	1[N], 2[C],
MET	174	CE	1	5	1[N],
MET	175	SD	18	5	4[N], 14[C],
MET	175	CG	13	5	10[C], 3[N],
MET	175	CE	19	5	4[N], 15[C],
GLU	179	OE2	6	5	1[N], 5[C],
GLU	179	OE1	6	5	1[N], 5[C],
GLU	179	CG	4	5	4[C],
GLU	179	CD	6	5	1[N], 5[C],
Total = 156


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