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: FA5_A_5(1JJC) / Model_13(1JJC/A) = [9.8]	Download	1308.09	15.00	MSLQAQLQSLKEATLVKITAAQDLNELNQIRVETLGKKGPITEVLRGMKDLSPEERPKVGSFANEIRDLLTEEIERKKQVLEEEALNAALAKETIDVTLPGRKVKHGTRHIVTQIMEEIEDIFVGMGYQIVEGYEVESDHYNFERMNLPKDHPARDMQDTFYISDEILIRTHTSPVQARTMEKHDFSKGALRMISPGKVFRRDTDDATHSHQFHQIEGLVVDKNITMGDLKGTLEVVMKKMFGKDREIRLRPSYFPFTEPSVEVDVSCFKCGGAGCNVCKYTGWIEILGAGMVHPNVLKMSGIDPEEYSGFAFGLGPDRVAMLRYGVNDIRNFYQNDLRFLSQFKGE
Complex: YSA_A_5(2ALY) / Model_19(2ALY/A) = [9.8]	Download	1142.05	18.91	MSLQAQLQSLKEATLVKITAAQDLNELNQIRVETLGKKGPITEVLRGMKDLSPEERPKVGSFANEIRDLLTEEIERKKQVLEEEALNAALAKETIDVTLPGRKVKHGTRHIVTQIMEEIEDIFVGMGYQIVEGYEVESDHYNFERMNLPKDHPARDMQDTFYISDEILIRTHTSPVQARTMEKHDFSKGALRMISPGKVFRRDTDDATHSHQFHQIEGLVVDKNITMGDLKGTLEVVMKKMFGKDREIRLRPSYFPFTEPSVEVDVSCFKCGGAGCNVCKYTGWIEILGAGMVHPNVLKMSGIDPEEYSGFAFGLGPDRVAMLRYGVNDIRNFYQNDLRFLSQFKGE
Complex: FYA_A_4(1B7Y) / Model_10(1B7Y/A) = [8.9]	Download	1263.61	17.91	MSLQAQLQSLKEATLVKITAAQDLNELNQIRVETLGKKGPITEVLRGMKDLSPEERPKVGSFANEIRDLLTEEIERKKQVLEEEALNAALAKETIDVTLPGRKVKHGTRHIVTQIMEEIEDIFVGMGYQIVEGYEVESDHYNFERMNLPKDHPARDMQDTFYISDEILIRTHTSPVQARTMEKHDFSKGALRMISPGKVFRRDTDDATHSHQFHQIEGLVVDKNITMGDLKGTLEVVMKKMFGKDREIRLRPSYFPFTEPSVEVDVSCFKCGGAGCNVCKYTGWIEILGAGMVHPNVLKMSGIDPEEYSGFAFGLGPDRVAMLRYGVNDIRNFYQNDLRFLSQFKGE
Complex: GAX_A_4(2RHQ) / Model_1(2RHQ/A) = [7.1]	Download	1477.62	37.09	MSLQAQLQSLKEATLVKITAAQDLNELNQIRVETLGKKGPITEVLRGMKDLSPEERPKVGSFANEIRDLLTEEIERKKQVLEEEALNAALAKETIDVTLPGRKVKHGTRHIVTQIMEEIEDIFVGMGYQIVEGYEVESDHYNFERMNLPKDHPARDMQDTFYISDEILIRTHTSPVQARTMEKHDFSKGALRMISPGKVFRRDTDDATHSHQFHQIEGLVVDKNITMGDLKGTLEVVMKKMFGKDREIRLRPSYFPFTEPSVEVDVSCFKCGGAGCNVCKYTGWIEILGAGMVHPNVLKMSGIDPEEYSGFAFGLGPDRVAMLRYGVNDIRNFYQNDLRFLSQFKGE
Complex: PHE_A_3(4TVA) / Model_17(4TVA/A) = [4.6]	Download	5642.18	25.04	MSLQAQLQSLKEATLVKITAAQDLNELNQIRVETLGKKGPITEVLRGMKDLSPEERPKVGSFANEIRDLLTEEIERKKQVLEEEALNAALAKETIDVTLPGRKVKHGTRHIVTQIMEEIEDIFVGMGYQIVEGYEVESDHYNFERMNLPKDHPARDMQDTFYISDEILIRTHTSPVQARTMEKHDFSKGALRMISPGKVFRRDTDDATHSHQFHQIEGLVVDKNITMGDLKGTLEVVMKKMFGKDREIRLRPSYFPFTEPSVEVDVSCFKCGGAGCNVCKYTGWIEILGAGMVHPNVLKMSGIDPEEYSGFAFGLGPDRVAMLRYGVNDIRNFYQNDLRFLSQFKGE
Consensus [pKd Mean = 8.04]	-	2166 (s=1741)	22 (s=7)	MSLQAQLQSLKEATLVKITAAQDLNELNQIRVETLGKKGPITEVLRGMKDLSPEERPKVGSFANEIRDLLTEEIERKKQVLEEEALNAALAKETIDVTLPGRKVKHGTRHIVTQIMEEIEDIFVGMGYQIVEGYEVESDHYNFERMNLPKDHPARDMQDTFYISDEILIRTHTSPVQARTMEKHDFSKGALRMISPGKVFRRDTDDATHSHQFHQIEGLVVDKNITMGDLKGTLEVVMKKMFGKDREIRLRPSYFPFTEPSVEVDVSCFKCGGAGCNVCKYTGWIEILGAGMVHPNVLKMSGIDPEEYSGFAFGLGPDRVAMLRYGVNDIRNFYQNDLRFLSQFKGE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	142	ND2	2	9	2[C],
PHE	143	CZ	1	9	1[C],
PHE	143	CE1	3	9	3[C],
PHE	143	CG	1	9	1[C],
PHE	143	CD1	3	9	3[C],
MET	146	CG	17	9	1[O], 9[N], 6[C], 1[S],
MET	146	SD	28	9	1[O], 9[N], 17[C], 1[S],
MET	146	CE	73	9	3[O], 9[N], 60[C], 1[S],
LEU	148	CD2	6	9	5[C], 1[N],
LEU	148	CD1	15	9	9[C], 6[N],
LEU	148	CG	6	9	1[N], 5[C],
HIS	152	CG	3	9	3[C],
HIS	152	CD2	3	9	3[C],
HIS	152	ND1	5	9	1[N], 4[C],
HIS	152	NE2	4	9	1[N], 3[C],
HIS	152	CE1	6	9	1[N], 5[C],
MET	157	CE	3	9	3[O],
MET	157	SD	14	9	4[C], 9[O], 1[P],
MET	157	CG	8	9	7[O], 1[P],
GLN	158	OE1	59	9	2[P], 21[O], 1[S], 23[C], 12[N],
GLN	158	NE2	77	9	1[S], 39[C], 12[N], 23[O], 2[P],
GLN	158	CD	59	9	1[S], 23[C], 10[N], 23[O], 2[P],
GLN	158	CG	49	9	2[P], 20[O], 9[N], 17[C], 1[S],
ASP	159	OD1	3	9	3[N],
THR	171	OG1	39	9	12[O], 8[N], 19[C],
THR	171	CG2	9	9	4[O], 1[N], 4[C],
HIS	172	ND1	133	9	25[O], 2[P], 15[N], 89[C], 2[S],
HIS	172	NE2	75	9	16[O], 46[C], 13[N],
HIS	172	CD2	72	9	17[O], 11[N], 44[C],
HIS	172	CG	112	9	2[S], 72[C], 15[N], 2[P], 21[O],
HIS	172	CE1	114	9	77[C], 2[S], 15[N], 2[P], 18[O],
THR	173	CG2	4	9	4[N],
THR	173	OG1	73	9	11[N], 50[C], 12[O],
SER	174	OG	128	9	2[P], 22[O], 88[C], 3[S], 13[N],
PRO	175	CG	1	9	1[N],
PRO	175	CD	19	9	4[O], 5[C], 10[N],
GLN	177	OE1	63	9	3[O], 6[N], 53[C], 1[S],
GLN	177	NE2	80	9	1[S], 66[C], 10[N], 3[O],
GLN	177	CD	64	9	3[O], 1[S], 51[C], 9[N],
GLN	177	CG	36	9	4[N], 28[C], 1[S], 3[O],
MET	181	CE	6	9	2[N], 3[C], 1[S],
MET	181	SD	5	9	1[N], 3[C], 1[S],
MET	181	CG	4	9	1[S], 2[C], 1[N],
LEU	191	CD2	3	9	2[C], 1[N],
MET	193	SD	4	9	3[C], 1[N],
MET	193	CE	2	9	1[C], 1[N],
MET	193	CG	2	9	1[C], 1[N],
VAL	199	CG2	57	9	14[O], 17[N], 26[C],
VAL	199	CG1	19	9	9[O], 6[N], 4[C],
ARG	201	CD	73	9	26[O], 2[P], 16[N], 28[C], 1[S],
ARG	201	CZ	109	9	2[P], 28[O], 24[N], 54[C], 1[S],
ARG	201	NE	94	9	26[O], 2[P], 23[N], 42[C], 1[S],
ARG	201	CG	42	9	12[N], 14[C], 1[S], 1[P], 14[O],
ASP	203	CG	16	9	8[N], 8[C],
ASP	203	OD1	11	9	6[N], 5[C],
ASP	203	OD2	22	9	11[C], 11[N],
ASP	205	OD1	12	9	6[C], 6[N],
ASP	205	OD2	3	9	3[N],
ASP	205	CG	7	9	2[C], 5[N],
ASP	206	OD2	7	9	2[C], 5[N],
ASP	206	CG	5	9	5[N],
ASP	206	OD1	8	9	5[N], 3[C],
THR	208	OG1	15	9	7[N], 8[C],
THR	208	CG2	3	9	1[N], 2[C],
HIS	209	CD2	35	9	1[O], 15[N], 19[C],
HIS	209	NE2	35	9	1[O], 19[C], 15[N],
HIS	209	ND1	27	9	14[C], 13[N],
HIS	209	CG	30	9	15[N], 15[C],
HIS	209	CE1	28	9	14[N], 14[C],
SER	210	OG	32	9	17[C], 15[N],
HIS	211	NE2	1	9	1[N],
HIS	211	CG	4	9	3[N], 1[C],
HIS	211	ND1	1	9	1[N],
HIS	211	CD2	3	9	1[C], 2[N],
PHE	213	CE2	90	9	16[N], 39[C], 1[S], 2[P], 32[O],
PHE	213	CE1	56	9	1[P], 13[O], 27[C], 15[N],
PHE	213	CD1	42	9	5[O], 15[N], 22[C],
PHE	213	CZ	86	9	2[P], 29[O], 16[N], 38[C], 1[S],
PHE	213	CG	50	9	9[O], 15[N], 26[C],
PHE	213	CD2	67	9	2[P], 19[O], 15[N], 30[C], 1[S],
GLN	215	OE1	138	9	31[O], 2[P], 19[N], 2[S], 84[C],
GLN	215	NE2	154	9	94[C], 2[S], 23[N], 2[P], 33[O],
GLN	215	CG	130	9	72[C], 2[S], 20[N], 2[P], 34[O],
GLN	215	CD	145	9	2[P], 34[O], 2[S], 85[C], 22[N],
GLU	217	CD	119	9	17[O], 2[S], 87[C], 13[N],
GLU	217	OE2	125	9	14[N], 90[C], 3[S], 18[O],
GLU	217	CG	108	9	2[S], 82[C], 12[N], 12[O],
GLU	217	OE1	118	9	15[O], 1[P], 13[N], 87[C], 2[S],
LEU	219	CD2	10	9	2[N], 4[C], 1[S], 3[O],
LEU	219	CG	11	9	1[S], 4[C], 3[N], 3[O],
LEU	219	CD1	20	9	1[O], 3[N], 14[C], 1[S],
VAL	221	CG2	3	9	2[C], 1[S],
LEU	230	CD1	14	9	2[O], 12[C],
LEU	230	CG	2	9	1[O], 1[C],
LEU	230	CD2	15	9	14[C], 1[O],
SER	253	OG	23	9	1[O], 21[C], 1[N],
TYR	254	CG	1	9	1[C],
TYR	254	CD1	3	9	1[N], 2[C],
TYR	254	CZ	2	9	2[C],
TYR	254	CE1	3	9	2[C], 1[N],
PHE	255	CZ	140	9	2[P], 29[O], 2[S], 94[C], 13[N],
PHE	255	CE1	142	9	2[S], 97[C], 13[N], 2[P], 28[O],
PHE	255	CG	131	9	13[N], 89[C], 2[S], 25[O], 2[P],
PHE	255	CD2	126	9	22[O], 2[P], 2[S], 87[C], 13[N],
PHE	255	CD1	136	9	13[N], 91[C], 2[S], 28[O], 2[P],
PHE	255	CE2	133	9	28[O], 2[P], 13[N], 88[C], 2[S],
PRO	256	CD	31	9	27[C], 4[N],
PRO	256	CG	8	9	6[C], 2[N],
PHE	257	CG	111	9	3[O], 14[N], 92[C], 2[S],
PHE	257	CE1	128	9	15[N], 90[C], 2[S], 21[O],
PHE	257	CE2	132	9	21[O], 2[P], 15[N], 3[S], 91[C],
PHE	257	CZ	133	9	2[P], 23[O], 90[C], 3[S], 15[N],
PHE	257	CD1	120	9	13[O], 14[N], 92[C], 1[S],
PHE	257	CD2	128	9	19[O], 2[S], 92[C], 15[N],
THR	258	CG2	72	9	3[O], 1[S], 64[C], 4[N],
THR	258	OG1	66	9	2[S], 57[C], 3[N], 4[O],
SER	261	OG	26	9	26[C],
VAL	262	CG2	4	9	4[C],
VAL	262	CG1	23	9	1[O], 22[C],
GLU	263	CD	11	9	4[C], 7[O],
GLU	263	OE2	18	9	9[O], 1[P], 1[S], 6[C], 1[N],
GLU	263	OE1	13	9	7[O], 1[S], 3[C], 2[N],
GLU	263	CG	22	9	1[S], 11[C], 2[N], 8[O],
VAL	264	CG1	2	9	2[O],
VAL	264	CG2	2	9	2[O],
ILE	285	CG2	4	9	4[O],
GLU	286	OE2	1	9	1[O],
GLU	286	OE1	3	9	3[O],
GLU	286	CD	3	9	3[O],
GLU	286	CG	5	9	1[C], 4[O],
ILE	287	CG2	17	9	11[C], 6[O],
ILE	287	CG1	6	9	6[O],
ILE	287	CD1	6	9	6[O],
LEU	288	CG	99	9	75[C], 1[S], 2[N], 21[O],
LEU	288	CD1	90	9	13[O], 3[N], 74[C],
LEU	288	CD2	37	9	28[C], 1[S], 8[O],
VAL	293	CG2	23	9	1[S], 17[C], 3[N], 2[O],
VAL	293	CG1	10	9	2[O], 1[S], 5[C], 2[N],
VAL	297	CG1	8	9	1[O], 2[N], 4[C], 1[S],
VAL	297	CG2	8	9	2[N], 4[C], 1[S], 1[O],
LEU	298	CD2	3	9	1[S], 2[C],
LEU	298	CG	2	9	1[C], 1[S],
SER	301	OG	2	9	2[C],
PHE	311	CG	2	9	1[O], 1[C],
PHE	311	CD1	3	9	1[C], 2[O],
PHE	313	CG	66	9	2[N], 58[C], 1[S], 5[O],
PHE	313	CE1	16	9	15[C], 1[O],
PHE	313	CD2	34	9	2[O], 31[C], 1[N],
PHE	313	CE2	3	9	1[O], 2[C],
PHE	313	CD1	62	9	4[O], 1[S], 56[C], 1[N],
PHE	313	CZ	1	9	1[O],
LEU	315	CD2	8	9	4[C], 4[O],
LEU	315	CD1	10	9	3[C], 7[O],
LEU	315	CG	21	9	11[C], 10[O],
PRO	317	CG	9	9	4[C], 2[N], 3[O],
PRO	317	CD	39	9	23[C], 7[N], 9[O],
ASP	318	CG	14	9	8[C], 6[N],
ASP	318	OD1	8	9	5[N], 3[C],
ASP	318	OD2	21	9	13[C], 8[N],
ARG	319	CG	48	9	9[O], 27[C], 12[N],
ARG	319	CD	46	9	26[C], 13[N], 7[O],
ARG	319	CZ	48	9	9[O], 13[N], 26[C],
ARG	319	NE	44	9	7[O], 13[N], 24[C],
VAL	320	CG2	5	9	4[O], 1[C],
MET	322	SD	6	9	3[C], 3[N],
MET	322	CE	3	9	1[C], 2[N],
ILE	330	CG2	15	9	9[N], 6[C],
ILE	330	CG1	20	9	11[C], 9[N],
ILE	330	CD1	31	9	1[O], 15[N], 15[C],
Total = 169


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