Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C5_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 C5_S1
Complex: ATP_A_3(4WC0) / Model_12(4WC0/A) = [4.7]	Download	1050.74	-13.65	MQTLRASKCGLSTAQLPSSILDVIDSLTKAGYEAYIVGGGVRDLMLGLNPKDFDAVTNATPSQIKEVFGRRCRIIGRRFELAHVYSGRELIEVATFRAPPKKAVTSASGMILRDNNWGTIEQDFARRDFSINTLYYQPRKGIVLDFCKAIDDVKSKTLRLLGDPVQRFEEDPVRMLRTLRFAAKLNFKIDPAILDIFDVEMTQLLRDVSPHRLYDESQKLFTMGHLARVLPMLIAFGVWKQLFADIRPDLTPFIQRAAKNTDQRIQVGKTINPAFFYAVLLWQPFLERCDFYLSKGVVPAEARAQAGLDVLKRQATRTVIPRFAETFIREVWEMQTRLLNPKPQQIEALASHARFRAGFDFLLLREKSGDDTTQGMGSWWEAYQEMSNDEKEAAISQYNRQKAKSRRKVAAEPVESNKVDTEIEPLVDVPEPRSRRGKKERARQEQSIDRFIEKSSAAQTNVMSDHPILKRKRVQRDLSQVIFGPTQ
Complex: APC_E_5(1VFG) / Model_10(1VFG/A) = [4.6]	Download	1250.43	-1.61	MQTLRASKCGLSTAQLPSSILDVIDSLTKAGYEAYIVGGGVRDLMLGLNPKDFDAVTNATPSQIKEVFGRRCRIIGRRFELAHVYSGRELIEVATFRAPPKKAVTSASGMILRDNNWGTIEQDFARRDFSINTLYYQPRKGIVLDFCKAIDDVKSKTLRLLGDPVQRFEEDPVRMLRTLRFAAKLNFKIDPAILDIFDVEMTQLLRDVSPHRLYDESQKLFTMGHLARVLPMLIAFGVWKQLFADIRPDLTPFIQRAAKNTDQRIQVGKTINPAFFYAVLLWQPFLERCDFYLSKGVVPAEARAQAGLDVLKRQATRTVIPRFAETFIREVWEMQTRLLNPKPQQIEALASHARFRAGFDFLLLREKSGDDTTQGMGSWWEAYQEMSNDEKEAAISQYNRQKAKSRRKVAAEPVESNKVDTEIEPLVDVPEPRSRRGKKERARQEQSIDRFIEKSSAAQTNVMSDHPILKRKRVQRDLSQVIFGPTQ
Complex: CTP_A_7(1MIY) / Model_7(1MIY/A) = [3.7]	Download	1217.43	-13.33	MQTLRASKCGLSTAQLPSSILDVIDSLTKAGYEAYIVGGGVRDLMLGLNPKDFDAVTNATPSQIKEVFGRRCRIIGRRFELAHVYSGRELIEVATFRAPPKKAVTSASGMILRDNNWGTIEQDFARRDFSINTLYYQPRKGIVLDFCKAIDDVKSKTLRLLGDPVQRFEEDPVRMLRTLRFAAKLNFKIDPAILDIFDVEMTQLLRDVSPHRLYDESQKLFTMGHLARVLPMLIAFGVWKQLFADIRPDLTPFIQRAAKNTDQRIQVGKTINPAFFYAVLLWQPFLERCDFYLSKGVVPAEARAQAGLDVLKRQATRTVIPRFAETFIREVWEMQTRLLNPKPQQIEALASHARFRAGFDFLLLREKSGDDTTQGMGSWWEAYQEMSNDEKEAAISQYNRQKAKSRRKVAAEPVESNKVDTEIEPLVDVPEPRSRRGKKERARQEQSIDRFIEKSSAAQTNVMSDHPILKRKRVQRDLSQVIFGPTQ
Consensus [pKd Mean = 4.33]	-	1172 (s=87)	-9 (s=5)	MQTLRASKCGLSTAQLPSSILDVIDSLTKAGYEAYIVGGGVRDLMLGLNPKDFDAVTNATPSQIKEVFGRRCRIIGRRFELAHVYSGRELIEVATFRAPPKKAVTSASGMILRDNNWGTIEQDFARRDFSINTLYYQPRKGIVLDFCKAIDDVKSKTLRLLGDPVQRFEEDPVRMLRTLRFAAKLNFKIDPAILDIFDVEMTQLLRDVSPHRLYDESQKLFTMGHLARVLPMLIAFGVWKQLFADIRPDLTPFIQRAAKNTDQRIQVGKTINPAFFYAVLLWQPFLERCDFYLSKGVVPAEARAQAGLDVLKRQATRTVIPRFAETFIREVWEMQTRLLNPKPQQIEALASHARFRAGFDFLLLREKSGDDTTQGMGSWWEAYQEMSNDEKEAAISQYNRQKAKSRRKVAAEPVESNKVDTEIEPLVDVPEPRSRRGKKERARQEQSIDRFIEKSSAAQTNVMSDHPILKRKRVQRDLSQVIFGPTQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	37	C	3	3	3[O],
VAL	37	CG1	1	3	1[O],
VAL	37	O	6	3	2[C], 4[O],
GLY	38	C	17	3	1[P], 7[C], 9[O],
GLY	38	CA	18	3	9[C], 1[P], 8[O],
GLY	38	O	7	3	6[O], 1[C],
GLY	38	N	9	3	6[O], 3[C],
GLY	39	CA	35	3	21[O], 6[P], 8[C],
GLY	39	O	10	3	1[C], 2[P], 7[O],
GLY	39	C	15	3	2[C], 2[P], 11[O],
GLY	39	N	32	3	17[O], 11[C], 4[P],
GLY	40	N	12	3	8[O], 2[C], 2[P],
ARG	42	NE	15	3	4[P], 11[O],
ARG	42	CD	3	3	3[O],
ARG	42	CZ	24	3	6[P], 1[C], 17[O],
ASP	43	CG	5	3	4[O], 1[P],
ASP	43	CB	1	3	1[O],
ASP	43	OD1	7	3	1[P], 6[O],
ASP	43	OD2	12	3	9[O], 2[P], 1[C],
LEU	48	CD2	1	3	1[O],
LYS	51	CD	2	3	2[O],
LYS	51	CG	3	3	1[P], 2[O],
LYS	51	CE	1	3	1[O],
LYS	51	CB	2	3	2[O],
ASP	52	O	1	3	1[O],
ASP	52	N	1	3	1[O],
ASP	52	OD1	2	3	1[O], 1[P],
ASP	52	CB	2	3	2[O],
ASP	52	OD2	1	3	1[O],
ASP	52	CG	1	3	1[O],
ASP	54	OD2	29	3	14[O], 4[P], 11[C],
ASP	54	CG	8	3	4[C], 4[O],
ASP	54	OD1	2	3	2[O],
ASP	54	CB	2	3	1[O], 1[C],
GLU	80	OE2	1	3	1[O],
GLU	92	OE2	1	3	1[C],
ARG	126	C	8	3	4[N], 2[C], 2[O],
ARG	126	NE	1	3	1[O],
ARG	126	CG	1	3	1[O],
ARG	126	O	9	3	1[O], 4[N], 4[C],
ARG	126	CZ	5	3	3[O], 2[C],
ARG	126	CD	1	3	1[O],
ARG	127	NE	19	3	8[O], 1[N], 10[C],
ARG	127	CG	24	3	12[C], 4[N], 8[O],
ARG	127	CD	28	3	5[N], 14[C], 9[O],
ARG	127	CB	23	3	5[N], 10[C], 8[O],
ARG	127	C	23	3	12[C], 7[N], 4[O],
ARG	127	CA	22	3	4[O], 11[C], 7[N],
ARG	127	CZ	26	3	14[C], 3[N], 9[O],
ARG	127	N	10	3	4[N], 3[C], 3[O],
ARG	127	O	9	3	2[O], 3[C], 4[N],
ASP	128	O	3	3	1[N], 2[C],
ASP	128	C	9	3	3[O], 2[C], 4[N],
ASP	128	OD1	36	3	7[O], 11[N], 18[C],
ASP	128	CB	34	3	19[C], 11[N], 4[O],
ASP	128	N	29	3	4[O], 8[N], 17[C],
ASP	128	OD2	53	3	14[O], 25[C], 13[N], 1[P],
ASP	128	CA	26	3	4[O], 8[N], 14[C],
ASP	128	CG	44	3	9[O], 22[C], 13[N],
PHE	129	O	2	3	2[O],
PHE	129	N	6	3	2[O], 1[N], 3[C],
ILE	131	O	1	3	1[O],
ILE	131	C	1	3	1[O],
ASN	132	O	15	3	7[O], 8[C],
ASN	132	CA	14	3	5[C], 9[O],
ASN	132	CB	24	3	9[C], 2[N], 1[P], 12[O],
ASN	132	CG	23	3	13[O], 8[C], 2[P],
ASN	132	C	12	3	7[O], 5[C],
ASN	132	OD1	22	3	6[C], 3[P], 13[O],
ASN	132	ND2	25	3	12[O], 8[C], 2[N], 3[P],
ASN	132	N	2	3	2[O],
THR	133	CG2	2	3	2[O],
THR	133	N	5	3	5[O],
THR	133	CA	1	3	1[O],
GLN	166	OE1	1	3	1[C],
GLN	166	NE2	3	3	2[C], 1[N],
ASP	171	OD1	7	3	3[C], 4[N],
ASP	171	CG	11	3	5[C], 6[N],
ASP	171	O	4	3	4[N],
ASP	171	OD2	18	3	9[C], 9[N],
ASP	171	CB	10	3	6[N], 4[C],
ASP	171	CA	2	3	2[N],
ASP	171	C	1	3	1[N],
VAL	173	O	1	3	1[N],
VAL	173	CG2	1	3	1[N],
VAL	173	CB	4	3	3[N], 1[C],
VAL	173	N	1	3	1[N],
VAL	173	CA	2	3	2[N],
VAL	173	C	2	3	2[N],
VAL	173	CG1	5	3	1[C], 4[N],
ARG	174	CA	5	3	3[N], 2[C],
ARG	174	N	5	3	2[C], 3[N],
ARG	174	CG	18	3	1[O], 9[C], 8[N],
ARG	174	CB	9	3	3[C], 6[N],
ARG	174	CZ	19	3	9[C], 9[N], 1[O],
ARG	174	CD	17	3	1[O], 8[C], 8[N],
ARG	174	NE	22	3	1[O], 9[N], 12[C],
ARG	177	CB	1	3	1[N],
ARG	177	NE	38	3	6[O], 1[P], 18[C], 13[N],
ARG	177	CZ	55	3	14[O], 5[P], 13[N], 23[C],
ARG	177	CG	11	3	5[N], 6[C],
ARG	177	CD	22	3	9[N], 11[C], 2[O],
ARG	180	NE	7	3	1[P], 6[O],
ARG	180	CZ	16	3	4[P], 12[O],
PHE	181	CE2	21	3	16[O], 5[P],
PHE	181	CD2	8	3	7[O], 1[P],
PHE	181	CD1	4	3	4[O],
PHE	181	CE1	17	3	12[O], 5[P],
PHE	181	CZ	26	3	18[O], 8[P],
LYS	184	CE	7	3	6[O], 1[P],
LYS	184	CG	1	3	1[O],
LYS	184	CB	1	3	1[O],
LYS	184	CD	5	3	4[O], 1[P],
LYS	184	NZ	12	3	3[P], 9[O],
LEU	185	CD2	1	3	1[O],
ARG	212	CZ	1	3	1[N],
GLU	216	OE1	2	3	1[C], 1[O],
LYS	219	CE	1	3	1[O],
LYS	219	NZ	5	3	3[O], 2[P],
LYS	219	CD	1	3	1[O],
Total = 120


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