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] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_B_8(3TIF) / Model_22(3TIF/B) = [6.4]	Download	905.71	26.47	MGLMAYIEMKHCYKRYQVGDTEIVANRDVNFEIEKGELVIILGASGAGKSTVLNLLGGMDTNDEGEIWIDGVNIADYSSHQRTNYRRNDVGFVFQFYNLVSNLTAKENVELASEIVTDALNSDQVLTDVGLAHRLNNFPAQLSGGEQQRVSIARAVAKNPKILLCDEPTGALDYQTGKQVLKILQDMSRQKGATVIIVTHNGALAPIADRVIQMHDASVKDVVLNQHPQDIDSLEY
Complex: ATP_A_5(1B0U) / Model_92(1B0U/A) = [6.2]	Download	955.52	9.00	MGLMAYIEMKHCYKRYQVGDTEIVANRDVNFEIEKGELVIILGASGAGKSTVLNLLGGMDTNDEGEIWIDGVNIADYSSHQRTNYRRNDVGFVFQFYNLVSNLTAKENVELASEIVTDALNSDQVLTDVGLAHRLNNFPAQLSGGEQQRVSIARAVAKNPKILLCDEPTGALDYQTGKQVLKILQDMSRQKGATVIIVTHNGALAPIADRVIQMHDASVKDVVLNQHPQDIDSLEY
Consensus [pKd Mean = 6.30]	-	930 (s=24)	17 (s=8)	MGLMAYIEMKHCYKRYQVGDTEIVANRDVNFEIEKGELVIILGASGAGKSTVLNLLGGMDTNDEGEIWIDGVNIADYSSHQRTNYRRNDVGFVFQFYNLVSNLTAKENVELASEIVTDALNSDQVLTDVGLAHRLNNFPAQLSGGEQQRVSIARAVAKNPKILLCDEPTGALDYQTGKQVLKILQDMSRQKGATVIIVTHNGALAPIADRVIQMHDASVKDVVLNQHPQDIDSLEY

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	14	CG	8	2	3[O], 2[N], 3[C],
LYS	14	NZ	5	2	2[N], 3[C],
LYS	14	CE	18	2	7[N], 10[C], 1[O],
LYS	14	CD	11	2	2[O], 3[N], 6[C],
TYR	16	CE1	45	2	2[P], 13[O], 10[N], 20[C],
TYR	16	CD2	34	2	10[N], 18[C], 6[O],
TYR	16	CG	37	2	7[O], 10[N], 20[C],
TYR	16	CZ	44	2	10[N], 20[C], 2[P], 12[O],
TYR	16	CE2	36	2	1[P], 7[O], 10[N], 18[C],
TYR	16	CD1	43	2	11[O], 2[P], 20[C], 10[N],
VAL	18	CG2	10	2	1[O], 4[N], 5[C],
VAL	18	CG1	4	2	2[C], 2[N],
THR	21	CG2	12	2	3[O], 7[C], 2[N],
THR	21	OG1	8	2	2[O], 4[C], 2[N],
ILE	23	CG2	40	2	13[O], 2[P], 18[C], 7[N],
ILE	23	CG1	36	2	7[N], 18[C], 1[P], 10[O],
ILE	23	CD1	27	2	12[C], 4[N], 10[O], 1[P],
VAL	24	CG2	3	2	2[O], 1[P],
ASN	26	CG	7	2	2[C], 1[P], 4[O],
ASN	26	ND2	4	2	1[P], 2[O], 1[C],
ASN	26	OD1	10	2	2[C], 2[P], 6[O],
ILE	41	CG2	2	2	2[O],
SER	45	OG	24	2	16[O], 5[P], 3[C],
LYS	49	CG	21	2	5[P], 15[O], 1[C],
LYS	49	CD	17	2	12[O], 5[P],
LYS	49	NZ	19	2	1[C], 4[P], 14[O],
LYS	49	CE	20	2	15[O], 5[P],
SER	50	OG	25	2	3[C], 17[O], 5[P],
THR	51	OG1	52	2	7[N], 19[C], 22[O], 4[P],
THR	51	CG2	28	2	10[C], 4[N], 12[O], 2[P],
VAL	52	CG2	7	2	6[O], 1[P],
ASN	54	OD1	3	2	3[O],
ASN	54	ND2	16	2	8[O], 2[P], 3[C], 3[N],
ASN	54	CG	6	2	2[P], 4[O],
ASP	60	OD2	17	2	1[P], 4[O], 6[C], 6[N],
ASP	60	CG	9	2	4[C], 3[N], 2[O],
ASP	60	OD1	5	2	3[C], 2[N],
GLN	95	CD	11	2	9[O], 2[P],
GLN	95	OE1	11	2	8[O], 3[P],
GLN	95	CG	6	2	5[O], 1[P],
GLN	95	NE2	15	2	4[P], 11[O],
ASP	166	CG	11	2	7[O], 4[P],
ASP	166	OD1	16	2	4[P], 12[O],
ASP	166	OD2	20	2	5[P], 15[O],
GLU	167	OE1	9	2	2[P], 7[O],
GLU	167	CD	11	2	3[P], 8[O],
GLU	167	OE2	13	2	3[P], 10[O],
GLU	167	CG	8	2	2[P], 6[O],
VAL	198	CG2	5	2	3[O], 2[P],
VAL	198	CG1	11	2	8[O], 3[P],
HIS	200	CE1	11	2	3[P], 8[O],
HIS	200	NE2	12	2	9[O], 3[P],
HIS	200	CG	1	2	1[O],
HIS	200	CD2	7	2	5[O], 2[P],
HIS	200	ND1	5	2	4[O], 1[P],
MET	214	CG	2	2	2[O],
MET	214	CE	1	2	1[O],
Total = 57


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