Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
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_6(1L2T) / Model_21(1L2T/B) = [6.8]	Download	1313.09	11.95	MHRYSEKYRENGGIRVKYVEVKNEYKRYKMGETTITANDDISFSIEKGELVIILGPSGAGKSTILNILGGMDTPDEGQIIIDDTDIAQFSDKQLTAYRRTDVGFVFQFYNLVPNLTAKENVELATEVSPDALDPVEVLRQVGLAHRLNNFPSQLSGGEQQRVSIARALAKNPKLLLCDEPTGALDFETGKQVLKLLQNASRQHGNTVLIITHNSALAPIADRVIHINDAKVRSVELNDHPSSIDEIVW
Complex: ADP_A_3(1F3O) / Model_3(1F3O/A) = [6.1]	Download	919.13	7.30	MHRYSEKYRENGGIRVKYVEVKNEYKRYKMGETTITANDDISFSIEKGELVIILGPSGAGKSTILNILGGMDTPDEGQIIIDDTDIAQFSDKQLTAYRRTDVGFVFQFYNLVPNLTAKENVELATEVSPDALDPVEVLRQVGLAHRLNNFPSQLSGGEQQRVSIARALAKNPKLLLCDEPTGALDFETGKQVLKLLQNASRQHGNTVLIITHNSALAPIADRVIHINDAKVRSVELNDHPSSIDEIVW
Complex: ANP_J_5(3C41) / Model_43(3C41/J) = [5.0]	Download	601.00	-10.21	MHRYSEKYRENGGIRVKYVEVKNEYKRYKMGETTITANDDISFSIEKGELVIILGPSGAGKSTILNILGGMDTPDEGQIIIDDTDIAQFSDKQLTAYRRTDVGFVFQFYNLVPNLTAKENVELATEVSPDALDPVEVLRQVGLAHRLNNFPSQLSGGEQQRVSIARALAKNPKLLLCDEPTGALDFETGKQVLKLLQNASRQHGNTVLIITHNSALAPIADRVIHINDAKVRSVELNDHPSSIDEIVW
Consensus [pKd Mean = 5.97]	-	944 (s=291)	3 (s=9)	MHRYSEKYRENGGIRVKYVEVKNEYKRYKMGETTITANDDISFSIEKGELVIILGPSGAGKSTILNILGGMDTPDEGQIIIDDTDIAQFSDKQLTAYRRTDVGFVFQFYNLVPNLTAKENVELATEVSPDALDPVEVLRQVGLAHRLNNFPSQLSGGEQQRVSIARALAKNPKLLLCDEPTGALDFETGKQVLKLLQNASRQHGNTVLIITHNSALAPIADRVIHINDAKVRSVELNDHPSSIDEIVW

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	26	NZ	1	3	1[N],
LYS	26	CD	1	3	1[N],
LYS	26	CE	14	3	6[N], 8[C],
LYS	26	CG	16	3	9[C], 4[N], 3[O],
TYR	28	CG	35	3	6[O], 10[N], 19[C],
TYR	28	CE1	45	3	2[P], 20[C], 10[N], 13[O],
TYR	28	CE2	32	3	5[O], 16[C], 1[P], 10[N],
TYR	28	CD2	30	3	4[O], 10[N], 16[C],
TYR	28	CZ	42	3	20[C], 2[P], 10[N], 10[O],
TYR	28	CD1	42	3	11[O], 10[N], 1[P], 20[C],
MET	30	CE	16	3	2[O], 6[N], 8[C],
MET	30	CG	19	3	10[C], 7[N], 2[O],
MET	30	SD	23	3	11[C], 10[N], 2[O],
ILE	35	CG2	35	3	8[N], 20[C], 7[O],
ILE	35	CG1	25	3	6[O], 6[N], 13[C],
ILE	35	CD1	12	3	6[C], 2[N], 4[O],
ASN	38	OD1	19	3	11[O], 4[C], 4[P],
ASN	38	ND2	12	3	7[O], 3[C], 2[P],
ASN	38	CG	13	3	7[O], 4[C], 2[P],
ILE	53	CG2	4	3	4[O],
PRO	56	CD	6	3	6[O],
PRO	56	CG	3	3	3[O],
SER	57	OG	39	3	25[O], 7[P], 6[C], 1[N],
LYS	61	CE	35	3	1[N], 8[P], 1[C], 25[O],
LYS	61	CG	37	3	2[C], 8[P], 1[N], 26[O],
LYS	61	CD	29	3	1[N], 8[P], 20[O],
LYS	61	NZ	38	3	3[C], 8[P], 1[N], 26[O],
SER	62	OG	41	3	26[O], 2[N], 8[P], 5[C],
THR	63	OG1	78	3	29[O], 14[N], 6[P], 29[C],
THR	63	CG2	50	3	15[O], 9[N], 22[C], 4[P],
ILE	64	CD1	7	3	7[O],
ILE	64	CG1	10	3	3[P], 7[O],
LEU	65	CG	1	3	1[O],
LEU	65	CD1	1	3	1[O],
ASN	66	CG	12	3	3[N], 3[P], 1[C], 5[O],
ASN	66	OD1	14	3	8[O], 2[N], 3[C], 1[P],
ASN	66	ND2	19	3	9[O], 2[P], 4[C], 4[N],
ASP	72	OD1	7	3	4[C], 3[N],
ASP	72	CG	8	3	4[C], 4[N],
ASP	72	OD2	20	3	9[C], 9[N], 2[O],
GLN	107	NE2	11	3	8[O], 3[P],
GLN	107	OE1	10	3	7[O], 3[P],
GLN	107	CD	9	3	7[O], 2[P],
GLN	107	CG	4	3	1[P], 3[O],
PHE	108	CE1	2	3	2[O],
PHE	108	CZ	2	3	2[O],
ASP	178	OD1	23	3	6[P], 1[N], 16[O],
ASP	178	CG	17	3	1[N], 5[P], 11[O],
ASP	178	OD2	27	3	1[N], 8[P], 18[O],
GLU	179	OE1	14	3	2[P], 1[N], 11[O],
GLU	179	OE2	17	3	12[O], 1[N], 4[P],
GLU	179	CG	11	3	8[O], 3[P],
GLU	179	CD	15	3	10[O], 4[P], 1[N],
ILE	210	CG1	9	3	2[P], 7[O],
ILE	210	CD1	15	3	5[P], 10[O],
ILE	210	CG2	22	3	6[P], 1[N], 15[O],
HIS	212	CE1	10	3	2[P], 8[O],
HIS	212	CD2	10	3	7[O], 3[P],
HIS	212	CG	7	3	2[P], 5[O],
HIS	212	ND1	10	3	2[P], 8[O],
HIS	212	NE2	12	3	3[P], 9[O],
ILE	226	CG1	3	3	3[O],
ILE	226	CG2	11	3	8[O], 3[P],
ILE	226	CD1	1	3	1[O],
ASP	228	OD1	2	3	2[O],
ASP	228	CG	1	3	1[O],
Total = 66


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