Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: FYI_A_2(3IN8) / Model_10(3IN8/A) = [8.2]	Download	1728.13	17.36	MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQVPQQPTYVQALFDFDPQEDGELGFRRGDFIHVMDNSDPNWWKGACHGQTGMFPRNYVTPVNRNV
Complex: AYI_A_3(3IMJ) / Model_8(3IMJ/A) = [7.7]	Download	1258.72	14.76	MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQVPQQPTYVQALFDFDPQEDGELGFRRGDFIHVMDNSDPNWWKGACHGQTGMFPRNYVTPVNRNV
Complex: AYQ_A_3(3IN7) / Model_9(3IN7/A) = [7.6]	Download	1435.83	25.48	MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQVPQQPTYVQALFDFDPQEDGELGFRRGDFIHVMDNSDPNWWKGACHGQTGMFPRNYVTPVNRNV
Complex: FYQ_A_3(3IMD) / Model_7(3IMD/A) = [7.1]	Download	1168.74	19.52	MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQVPQQPTYVQALFDFDPQEDGELGFRRGDFIHVMDNSDPNWWKGACHGQTGMFPRNYVTPVNRNV
Complex: YEN_A_2(3KFJ) / Model_11(3KFJ/A) = [7.0]	Download	1132.30	19.64	MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQVPQQPTYVQALFDFDPQEDGELGFRRGDFIHVMDNSDPNWWKGACHGQTGMFPRNYVTPVNRNV
Consensus [pKd Mean = 7.52]	-	1344 (s=218)	19 (s=3)	MEAIAKYDFKATADDELSFKRGDILKVLNEECDQNWYKAELNGKDGFIPKNYIEMKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQVPQQPTYVQALFDFDPQEDGELGFRRGDFIHVMDNSDPNWWKGACHGQTGMFPRNYVTPVNRNV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	67	NE	86	5	53[C], 23[O], 5[P], 5[N],
ARG	67	CG	62	5	2[N], 5[P], 23[O], 32[C],
ARG	67	CD	74	5	23[O], 42[C], 5[P], 4[N],
ARG	67	CZ	100	5	58[C], 27[O], 10[N], 5[P],
GLU	71	CG	1	5	1[O],
GLU	71	OE2	10	5	7[O], 3[C],
GLU	71	OE1	1	5	1[O],
GLU	71	CD	2	5	2[O],
ARG	86	CG	25	5	5[P], 15[O], 5[C],
ARG	86	CZ	53	5	5[P], 22[O], 26[C],
ARG	86	CD	29	5	5[P], 17[O], 7[C],
ARG	86	NE	40	5	20[O], 15[C], 5[P],
SER	88	OG	53	5	28[C], 20[O], 5[P],
GLU	89	CD	5	5	5[O],
GLU	89	CG	16	5	11[O], 5[P],
GLU	89	OE2	3	5	3[O],
GLU	89	OE1	3	5	3[O],
SER	90	OG	57	5	31[C], 20[O], 1[N], 5[P],
ASP	94	OD2	2	5	2[O],
ASP	94	CG	2	5	2[O],
ASP	94	OD1	1	5	1[O],
SER	96	OG	62	5	36[C], 21[O], 5[P],
LEU	97	CD1	6	5	2[C], 2[O], 2[N],
LEU	97	CD2	7	5	3[N], 2[O], 2[C],
SER	98	OG	29	5	12[O], 12[C], 5[P],
VAL	99	CG2	5	5	5[C],
ASP	104	CG	2	5	1[O], 1[C],
ASP	104	OD2	3	5	2[C], 1[O],
GLN	106	CD	37	5	7[N], 4[O], 26[C],
GLN	106	NE2	47	5	10[N], 8[O], 29[C],
GLN	106	CG	41	5	7[N], 5[O], 29[C],
GLN	106	OE1	33	5	24[C], 5[O], 4[N],
HIS	107	NE2	53	5	1[N], 5[P], 29[C], 18[O],
HIS	107	CD2	109	5	10[N], 5[P], 26[O], 68[C],
HIS	107	CE1	48	5	5[P], 23[O], 20[C],
HIS	107	CG	115	5	10[N], 5[P], 26[O], 74[C],
HIS	107	ND1	81	5	23[O], 51[C], 5[P], 2[N],
PHE	108	CD2	119	5	75[C], 22[O], 22[N],
PHE	108	CE2	104	5	22[N], 22[O], 60[C],
PHE	108	CE1	85	5	13[O], 55[C], 17[N],
PHE	108	CZ	85	5	17[N], 17[O], 51[C],
PHE	108	CG	124	5	22[N], 23[O], 79[C],
PHE	108	CD1	103	5	17[N], 18[O], 68[C],
LYS	109	CG	139	5	21[N], 5[P], 33[O], 80[C],
LYS	109	CD	124	5	19[N], 5[P], 72[C], 28[O],
LYS	109	CE	124	5	2[P], 19[N], 76[C], 27[O],
LYS	109	NZ	103	5	1[P], 17[N], 18[O], 67[C],
VAL	110	CG1	5	5	5[N],
VAL	110	CG2	15	5	6[C], 4[O], 5[N],
LEU	111	CD1	43	5	15[N], 9[O], 19[C],
LEU	111	CG	43	5	14[N], 9[O], 20[C],
LEU	111	CD2	45	5	12[N], 9[O], 24[C],
PHE	119	CE2	1	5	1[N],
PHE	119	CE1	15	5	5[N], 4[O], 6[C],
PHE	119	CG	5	5	5[N],
PHE	119	CD2	1	5	1[N],
PHE	119	CD1	15	5	5[N], 1[O], 9[C],
PHE	119	CZ	5	5	5[N],
LEU	120	CD2	30	5	10[N], 15[C], 5[O],
LEU	120	CD1	21	5	6[N], 4[O], 11[C],
LEU	120	CG	24	5	4[O], 14[C], 6[N],
TRP	121	CD1	52	5	13[O], 29[C], 10[N],
TRP	121	NE1	64	5	14[O], 40[C], 10[N],
TRP	121	CZ2	93	5	22[N], 51[C], 20[O],
TRP	121	CD2	65	5	14[O], 36[C], 15[N],
TRP	121	CZ3	87	5	22[N], 47[C], 18[O],
TRP	121	CE3	65	5	15[N], 36[C], 14[O],
TRP	121	CE2	77	5	21[N], 42[C], 14[O],
TRP	121	CG	50	5	10[N], 14[O], 26[C],
LEU	131	CD1	2	5	2[N],
VAL	140	CG2	12	5	12[C],
SER	141	OG	35	5	7[O], 24[C], 4[N],
ARG	142	CG	19	5	1[N], 4[O], 14[C],
ARG	142	CZ	13	5	11[C], 2[O],
ARG	142	NE	17	5	5[O], 11[C], 1[N],
ARG	142	CD	19	5	13[C], 4[O], 2[N],
ASN	143	OD1	17	5	9[C], 6[O], 2[N],
ASN	143	CG	22	5	2[N], 14[C], 6[O],
ASN	143	ND2	25	5	2[N], 6[O], 17[C],
GLN	144	CD	12	5	2[N], 1[O], 9[C],
GLN	144	OE1	17	5	2[N], 4[O], 11[C],
GLN	144	CG	1	5	1[C],
GLN	144	NE2	15	5	3[O], 11[C], 1[N],
ILE	146	CD1	19	5	15[C], 2[O], 2[N],
ILE	146	CG1	2	5	2[C],
Total = 85


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