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] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C5_S1
Complex: NDP_C_3(1A4I) / Model_36(1A4I/A) = [10.2]	Download	2033.78	18.10	MTQIIDGKALAAKLQGQLAEKTAKLKEETALVPGLVVILVGDNPASQVYVRNKERSALAAGSRSEVVRVPETITQEELLDLIAKYNQDPAWHGILVQLPLPKHIDEEAVLLAIDPEKDVDGFHPLNMGRLWSGHPVMIPSTPAGIMEMFHEYGIDLEGKNAVVIGRSNIVGKPMAQLLLAKNATVTLTHSRTHNLAKVAAKADILVVAIGRAKFVTADFVKPGAVVIDVGMNRDENGKLCGDVDYEAVAPLASHITPVPGGVGPMTITMLMEQTYQAALRTLDRK
Complex: NAP_D_4(1DIB) / Model_27(1DIB/B) = [9.1]	Download	1632.09	15.19	MTQIIDGKALAAKLQGQLAEKTAKLKEETALVPGLVVILVGDNPASQVYVRNKERSALAAGSRSEVVRVPETITQEELLDLIAKYNQDPAWHGILVQLPLPKHIDEEAVLLAIDPEKDVDGFHPLNMGRLWSGHPVMIPSTPAGIMEMFHEYGIDLEGKNAVVIGRSNIVGKPMAQLLLAKNATVTLTHSRTHNLAKVAAKADILVVAIGRAKFVTADFVKPGAVVIDVGMNRDENGKLCGDVDYEAVAPLASHITPVPGGVGPMTITMLMEQTYQAALRTLDRK
Complex: NAP_A_3(4B4V) / Model_6(4B4V/A) = [6.2]	Download	1321.30	9.82	MTQIIDGKALAAKLQGQLAEKTAKLKEETALVPGLVVILVGDNPASQVYVRNKERSALAAGSRSEVVRVPETITQEELLDLIAKYNQDPAWHGILVQLPLPKHIDEEAVLLAIDPEKDVDGFHPLNMGRLWSGHPVMIPSTPAGIMEMFHEYGIDLEGKNAVVIGRSNIVGKPMAQLLLAKNATVTLTHSRTHNLAKVAAKADILVVAIGRAKFVTADFVKPGAVVIDVGMNRDENGKLCGDVDYEAVAPLASHITPVPGGVGPMTITMLMEQTYQAALRTLDRK
Complex: NAD_B_5(3P2O) / Model_46(3P2O/B) = [6.0]	Download	1826.02	16.50	MTQIIDGKALAAKLQGQLAEKTAKLKEETALVPGLVVILVGDNPASQVYVRNKERSALAAGSRSEVVRVPETITQEELLDLIAKYNQDPAWHGILVQLPLPKHIDEEAVLLAIDPEKDVDGFHPLNMGRLWSGHPVMIPSTPAGIMEMFHEYGIDLEGKNAVVIGRSNIVGKPMAQLLLAKNATVTLTHSRTHNLAKVAAKADILVVAIGRAKFVTADFVKPGAVVIDVGMNRDENGKLCGDVDYEAVAPLASHITPVPGGVGPMTITMLMEQTYQAALRTLDRK
Complex: L34_A_6(4B4V) / Model_6(4B4V/A) = [5.8]	Download	1582.67	43.97	MTQIIDGKALAAKLQGQLAEKTAKLKEETALVPGLVVILVGDNPASQVYVRNKERSALAAGSRSEVVRVPETITQEELLDLIAKYNQDPAWHGILVQLPLPKHIDEEAVLLAIDPEKDVDGFHPLNMGRLWSGHPVMIPSTPAGIMEMFHEYGIDLEGKNAVVIGRSNIVGKPMAQLLLAKNATVTLTHSRTHNLAKVAAKADILVVAIGRAKFVTADFVKPGAVVIDVGMNRDENGKLCGDVDYEAVAPLASHITPVPGGVGPMTITMLMEQTYQAALRTLDRK
Consensus [pKd Mean = 7.46]	-	1679 (s=239)	20 (s=11)	MTQIIDGKALAAKLQGQLAEKTAKLKEETALVPGLVVILVGDNPASQVYVRNKERSALAAGSRSEVVRVPETITQEELLDLIAKYNQDPAWHGILVQLPLPKHIDEEAVLLAIDPEKDVDGFHPLNMGRLWSGHPVMIPSTPAGIMEMFHEYGIDLEGKNAVVIGRSNIVGKPMAQLLLAKNATVTLTHSRTHNLAKVAAKADILVVAIGRAKFVTADFVKPGAVVIDVGMNRDENGKLCGDVDYEAVAPLASHITPVPGGVGPMTITMLMEQTYQAALRTLDRK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	8	CG	2	6	2[O],
LYS	8	CD	2	6	2[O],
LYS	8	CE	1	6	1[O],
ASN	43	ND2	3	6	2[N], 1[C],
SER	46	OG	11	6	6[C], 4[N], 1[O],
VAL	48	CG1	24	6	16[C], 2[N], 6[O],
VAL	48	CG2	7	6	3[C], 4[O],
TYR	49	CZ	76	6	47[C], 12[N], 17[O],
TYR	49	CE2	75	6	14[O], 14[N], 47[C],
TYR	49	CD2	69	6	15[O], 14[N], 40[C],
TYR	49	CD1	67	6	13[O], 11[N], 43[C],
TYR	49	CG	66	6	13[O], 13[N], 40[C],
TYR	49	CE1	72	6	17[O], 11[N], 44[C],
VAL	50	CG2	9	6	2[O], 3[C], 4[N],
ASN	52	ND2	38	6	10[O], 4[N], 24[C],
ASN	52	CG	27	6	6[O], 19[C], 2[N],
ASN	52	OD1	20	6	13[C], 2[N], 5[O],
LYS	53	CE	46	6	13[N], 27[C], 6[O],
LYS	53	NZ	45	6	5[O], 13[N], 27[C],
LYS	53	CG	25	6	6[N], 14[C], 5[O],
LYS	53	CD	35	6	12[N], 19[C], 4[O],
LEU	95	CG	21	6	8[C], 9[N], 4[O],
LEU	95	CD2	24	6	10[C], 10[N], 4[O],
LEU	95	CD1	24	6	10[N], 10[C], 4[O],
VAL	96	CG2	2	6	2[N],
VAL	96	CG1	6	6	4[N], 2[C],
GLN	97	CG	30	6	4[O], 14[C], 12[N],
GLN	97	CD	36	6	4[O], 20[C], 12[N],
GLN	97	NE2	44	6	5[O], 26[C], 13[N],
GLN	97	OE1	34	6	4[O], 18[C], 12[N],
LEU	98	CD1	23	6	3[O], 10[C], 10[N],
LEU	98	CD2	21	6	10[C], 9[N], 2[O],
LEU	98	CG	22	6	2[O], 10[C], 10[N],
PRO	99	CD	18	6	2[O], 9[C], 7[N],
PRO	99	CG	11	6	3[O], 4[N], 3[C], 1[P],
GLU	106	CD	7	6	5[N], 2[C],
GLU	106	OE2	10	6	6[N], 4[C],
GLU	106	CG	2	6	2[N],
GLU	106	OE1	9	6	3[C], 5[N], 1[O],
LEU	110	CD1	4	6	2[N], 2[C],
LEU	110	CD2	8	6	2[C], 6[N],
LEU	110	CG	4	6	2[N], 2[C],
ILE	113	CD1	2	6	2[N],
ASP	120	OD2	26	6	10[N], 12[C], 4[O],
ASP	120	OD1	26	6	4[O], 11[C], 11[N],
ASP	120	CG	25	6	11[C], 10[N], 4[O],
PHE	122	CZ	32	6	18[C], 10[N], 4[O],
PHE	122	CE1	26	6	10[N], 12[C], 4[O],
PHE	122	CG	16	6	8[C], 6[N], 2[O],
PHE	122	CD2	18	6	2[O], 8[N], 8[C],
PHE	122	CE2	23	6	4[O], 10[N], 9[C],
PHE	122	CD1	17	6	2[O], 8[C], 7[N],
SER	140	OG	32	6	10[N], 17[C], 5[O],
THR	141	OG1	82	6	16[O], 16[N], 50[C],
THR	141	CG2	72	6	16[O], 45[C], 10[N], 1[P],
PRO	142	CD	12	6	10[C], 2[O],
ILE	145	CD1	4	6	1[N], 1[C], 2[O],
ILE	164	CG2	71	6	12[O], 20[N], 39[C],
ILE	164	CG1	26	6	15[C], 8[N], 3[O],
ILE	164	CD1	20	6	12[C], 8[N],
ARG	166	CD	50	6	17[C], 8[N], 22[O], 3[P],
ARG	166	CG	65	6	24[C], 8[N], 28[O], 5[P],
ARG	166	CZ	42	6	3[P], 2[N], 17[C], 20[O],
ARG	166	NE	59	6	23[C], 8[N], 25[O], 3[P],
SER	167	OG	93	6	41[O], 41[C], 3[N], 8[P],
ASN	168	CG	14	6	2[P], 1[N], 4[C], 7[O],
ASN	168	OD1	10	6	6[O], 3[C], 1[P],
ASN	168	ND2	16	6	2[P], 8[O], 1[N], 5[C],
ILE	169	CD1	71	6	31[C], 14[N], 22[O], 4[P],
ILE	169	CG2	75	6	3[P], 20[O], 13[N], 39[C],
ILE	169	CG1	74	6	23[O], 14[N], 31[C], 6[P],
VAL	170	CG2	81	6	37[C], 14[N], 25[O], 5[P],
VAL	170	CG1	38	6	2[P], 11[O], 2[N], 23[C],
LYS	172	CG	2	6	2[O],
LYS	172	NZ	2	6	2[O],
LYS	172	CE	3	6	3[O],
PRO	173	CD	1	6	1[O],
LEU	187	CD2	4	6	4[O],
LEU	187	CG	4	6	4[O],
LEU	187	CD1	7	6	5[O], 2[C],
THR	188	CG2	11	6	7[N], 4[C],
THR	188	OG1	38	6	6[O], 12[N], 20[C],
HIS	189	ND1	58	6	12[N], 25[C], 18[O], 3[P],
HIS	189	CE1	28	6	6[C], 4[N], 15[O], 3[P],
HIS	189	CG	67	6	21[O], 12[N], 31[C], 3[P],
HIS	189	CD2	46	6	3[P], 5[N], 20[C], 18[O],
HIS	189	NE2	21	6	3[N], 2[C], 13[O], 3[P],
SER	190	OG	82	6	3[P], 21[O], 38[C], 20[N],
ARG	191	CG	17	6	1[C], 13[O], 3[P],
ARG	191	CZ	6	6	4[O], 2[P],
ARG	191	NE	13	6	10[O], 3[P],
ARG	191	CD	15	6	12[O], 3[P],
THR	192	CG2	12	6	8[N], 4[C],
THR	192	OG1	25	6	5[O], 12[C], 8[N],
LEU	195	CD1	29	6	16[C], 13[N],
LEU	195	CG	28	6	12[N], 16[C],
LEU	195	CD2	38	6	20[N], 18[C],
VAL	207	CG1	21	6	4[O], 5[N], 12[C],
ILE	209	CG1	94	6	25[O], 20[N], 48[C], 1[P],
ILE	209	CD1	67	6	20[N], 39[C], 8[O],
ILE	209	CG2	99	6	49[C], 20[N], 27[O], 3[P],
ARG	211	CD	50	6	4[O], 20[N], 26[C],
ARG	211	NE	50	6	26[C], 18[N], 6[O],
ARG	211	CZ	56	6	2[P], 9[O], 27[C], 18[N],
ARG	211	CG	55	6	32[C], 18[N], 5[O],
PHE	214	CG	39	6	20[C], 19[N],
PHE	214	CE2	42	6	19[N], 21[C], 2[O],
PHE	214	CZ	40	6	20[C], 19[N], 1[O],
PHE	214	CD2	42	6	2[O], 19[N], 21[C],
PHE	214	CD1	39	6	20[C], 18[N], 1[O],
PHE	214	CE1	39	6	1[O], 18[N], 20[C],
VAL	215	CG2	14	6	8[N], 6[C],
ASP	228	CG	1	6	1[O],
ASP	228	OD1	13	6	8[C], 5[O],
VAL	229	CG2	50	6	31[C], 5[N], 14[O],
VAL	229	CG1	65	6	3[P], 6[N], 33[C], 23[O],
MET	231	SD	71	6	8[N], 42[C], 21[O],
MET	231	CE	70	6	20[O], 8[N], 42[C],
MET	231	CG	82	6	22[O], 52[C], 8[N],
ASN	232	ND2	24	6	1[N], 14[C], 9[O],
ASN	232	CG	21	6	13[C], 8[O],
ASN	232	OD1	24	6	10[O], 14[C],
LEU	239	CD1	3	6	3[O],
LEU	239	CD2	1	6	1[N],
ASP	242	OD2	68	6	3[P], 24[O], 6[N], 35[C],
ASP	242	OD1	36	6	18[C], 3[N], 15[O],
ASP	242	CG	37	6	15[O], 19[C], 3[N],
PRO	257	CG	2	6	2[O],
VAL	258	CG1	17	6	5[O], 4[N], 8[C],
VAL	258	CG2	6	6	2[C], 4[O],
PRO	259	CD	15	6	2[N], 9[C], 4[O],
PRO	259	CG	19	6	10[C], 2[N], 7[O],
VAL	262	CG1	55	6	37[C], 8[N], 10[O],
VAL	262	CG2	14	6	2[N], 9[C], 3[O],
PRO	264	CD	37	6	9[O], 4[N], 24[C],
PRO	264	CG	26	6	7[O], 4[N], 15[C],
THR	266	OG1	67	6	42[C], 14[N], 11[O],
THR	266	CG2	71	6	9[O], 44[C], 18[N],
ILE	267	CG2	11	6	3[O], 8[C],
ILE	267	CD1	40	6	10[O], 6[N], 24[C],
ILE	267	CG1	39	6	8[N], 23[C], 8[O],
LEU	270	CD1	10	6	4[C], 4[N], 2[O],
LEU	270	CD2	15	6	7[C], 4[N], 4[O],
LEU	270	CG	8	6	3[O], 3[C], 2[N],
Total = 144


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