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: ATP_A_6(4YMV) / Model_21(4YMV/A) = [6.0]	Download	1306.17	-3.05	MSETILEIKELKKSFGDNPILQGLSLEIKKGEVVVILGPSGCGKSTLLRCLNGLESIQGGDILLDGQSIVENKKDFHLVRQKIGMVFQSYELFPHLDVLQNLILGPIKAQGRDKKEVTEEALQLLERVGLLDKQHSFARQLSGGQKQRVAIVRALLMHPEIILFDEVTASLDPEMVREVLELINDLAQEGRTMILVTHEMQFAQAIADQIIFLDQGKIAEEGTAQAFFTNPQTKRAQEFLNVFDFSQFGSYL
Complex: AT4_A_5(2OLK) / Model_9(2OLK/A) = [6.0]	Download	867.54	-2.41	MSETILEIKELKKSFGDNPILQGLSLEIKKGEVVVILGPSGCGKSTLLRCLNGLESIQGGDILLDGQSIVENKKDFHLVRQKIGMVFQSYELFPHLDVLQNLILGPIKAQGRDKKEVTEEALQLLERVGLLDKQHSFARQLSGGQKQRVAIVRALLMHPEIILFDEVTASLDPEMVREVLELINDLAQEGRTMILVTHEMQFAQAIADQIIFLDQGKIAEEGTAQAFFTNPQTKRAQEFLNVFDFSQFGSYL
Complex: ANP_J_5(3C41) / Model_13(3C41/J) = [5.3]	Download	960.73	-7.35	MSETILEIKELKKSFGDNPILQGLSLEIKKGEVVVILGPSGCGKSTLLRCLNGLESIQGGDILLDGQSIVENKKDFHLVRQKIGMVFQSYELFPHLDVLQNLILGPIKAQGRDKKEVTEEALQLLERVGLLDKQHSFARQLSGGQKQRVAIVRALLMHPEIILFDEVTASLDPEMVREVLELINDLAQEGRTMILVTHEMQFAQAIADQIIFLDQGKIAEEGTAQAFFTNPQTKRAQEFLNVFDFSQFGSYL
Complex: ADP_A_5(2Q0H) / Model_11(2Q0H/A) = [5.0]	Download	1099.68	-5.60	MSETILEIKELKKSFGDNPILQGLSLEIKKGEVVVILGPSGCGKSTLLRCLNGLESIQGGDILLDGQSIVENKKDFHLVRQKIGMVFQSYELFPHLDVLQNLILGPIKAQGRDKKEVTEEALQLLERVGLLDKQHSFARQLSGGQKQRVAIVRALLMHPEIILFDEVTASLDPEMVREVLELINDLAQEGRTMILVTHEMQFAQAIADQIIFLDQGKIAEEGTAQAFFTNPQTKRAQEFLNVFDFSQFGSYL
Complex: ACP_A_4(4AYT) / Model_117(4AYT/A) = [4.9]	Download	713.47	1.00	MSETILEIKELKKSFGDNPILQGLSLEIKKGEVVVILGPSGCGKSTLLRCLNGLESIQGGDILLDGQSIVENKKDFHLVRQKIGMVFQSYELFPHLDVLQNLILGPIKAQGRDKKEVTEEALQLLERVGLLDKQHSFARQLSGGQKQRVAIVRALLMHPEIILFDEVTASLDPEMVREVLELINDLAQEGRTMILVTHEMQFAQAIADQIIFLDQGKIAEEGTAQAFFTNPQTKRAQEFLNVFDFSQFGSYL
Consensus [pKd Mean = 5.44]	-	989 (s=202)	-3 (s=2)	MSETILEIKELKKSFGDNPILQGLSLEIKKGEVVVILGPSGCGKSTLLRCLNGLESIQGGDILLDGQSIVENKKDFHLVRQKIGMVFQSYELFPHLDVLQNLILGPIKAQGRDKKEVTEEALQLLERVGLLDKQHSFARQLSGGQKQRVAIVRALLMHPEIILFDEVTASLDPEMVREVLELINDLAQEGRTMILVTHEMQFAQAIADQIIFLDQGKIAEEGTAQAFFTNPQTKRAQEFLNVFDFSQFGSYL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	13	NZ	25	6	12[N], 13[C],
LYS	13	CG	23	6	6[N], 11[C], 6[O],
LYS	13	CD	4	6	2[C], 2[N],
LYS	13	CE	39	6	1[O], 20[C], 18[N],
PHE	15	CD1	78	6	42[C], 11[O], 25[N],
PHE	15	CG	93	6	50[C], 18[O], 25[N],
PHE	15	CE2	112	6	25[N], 32[O], 50[C], 5[P],
PHE	15	CD2	108	6	25[N], 28[O], 50[C], 5[P],
PHE	15	CE1	78	6	25[N], 42[C], 11[O],
PHE	15	CZ	104	6	24[O], 50[C], 5[P], 25[N],
ASN	18	ND2	76	6	14[N], 18[O], 44[C],
ASN	18	CG	68	6	13[N], 17[O], 38[C],
ASN	18	OD1	58	6	9[N], 16[O], 33[C],
ILE	20	CD1	136	6	24[N], 46[O], 58[C], 8[P],
ILE	20	CG1	134	6	26[N], 43[O], 7[P], 58[C],
ILE	20	CG2	130	6	17[N], 52[O], 50[C], 11[P],
LEU	21	CG	21	6	4[P], 5[C], 12[O],
LEU	21	CD1	5	6	5[O],
LEU	21	CD2	29	6	5[P], 5[C], 19[O],
ILE	36	CG2	7	6	7[O],
PRO	39	CD	10	6	1[P], 9[O],
PRO	39	CG	9	6	1[P], 8[O],
SER	40	OG	72	6	45[O], 11[C], 13[P], 2[S], 1[N],
CYS	42	SG	63	6	15[P], 5[C], 41[O], 1[N], 1[S],
LYS	44	NZ	74	6	1[N], 2[S], 16[P], 5[C], 50[O],
LYS	44	CG	68	6	2[S], 1[N], 47[O], 16[P], 2[C],
LYS	44	CE	65	6	1[C], 16[P], 45[O], 2[S], 1[N],
LYS	44	CD	57	6	1[N], 2[S], 37[O], 16[P], 1[C],
SER	45	OG	81	6	2[N], 2[S], 11[C], 16[P], 50[O],
THR	46	CG2	92	6	16[N], 6[P], 39[C], 31[O],
THR	46	OG1	158	6	28[N], 1[S], 58[O], 58[C], 13[P],
LEU	48	CG	3	6	3[O],
LEU	48	CD1	3	6	3[O],
ARG	49	CD	47	6	15[O], 5[P], 14[C], 13[N],
ARG	49	NE	64	6	16[N], 22[C], 5[P], 21[O],
ARG	49	CG	20	6	5[N], 11[O], 3[C], 1[P],
ARG	49	CZ	89	6	31[O], 30[C], 8[P], 20[N],
GLU	55	CG	34	6	15[N], 1[O], 18[C],
GLU	55	OE2	58	6	3[O], 28[C], 1[P], 26[N],
GLU	55	OE1	56	6	26[N], 26[C], 4[O],
GLU	55	CD	49	6	22[N], 24[C], 3[O],
GLN	88	CG	10	6	1[C], 2[P], 6[O], 1[S],
GLN	88	CD	17	6	11[O], 4[P], 1[C], 1[S],
GLN	88	NE2	16	6	1[S], 10[O], 4[P], 1[C],
GLN	88	OE1	27	6	1[C], 6[P], 19[O], 1[S],
ASP	165	OD1	53	6	2[S], 1[N], 35[O], 14[P], 1[C],
ASP	165	OD2	55	6	1[N], 2[S], 1[C], 16[P], 35[O],
ASP	165	CG	41	6	1[C], 10[P], 28[O], 1[N], 1[S],
GLU	166	OE1	26	6	18[O], 6[P], 1[N], 1[S],
GLU	166	CG	23	6	7[P], 14[O], 2[S],
GLU	166	CD	33	6	22[O], 8[P], 2[S], 1[N],
GLU	166	OE2	41	6	2[S], 1[N], 29[O], 9[P],
VAL	196	CG1	43	6	1[N], 2[S], 28[O], 11[P], 1[C],
VAL	196	CG2	27	6	19[O], 7[P], 1[S],
HIS	198	CD2	17	6	1[S], 4[P], 12[O],
HIS	198	ND1	9	6	1[S], 6[O], 2[P],
HIS	198	NE2	29	6	2[S], 19[O], 7[P], 1[C],
HIS	198	CG	7	6	1[S], 5[O], 1[P],
HIS	198	CE1	20	6	1[C], 4[P], 14[O], 1[S],
LEU	213	CD1	19	6	14[O], 5[P],
LEU	213	CD2	6	6	4[O], 2[P],
LEU	213	CG	6	6	6[O],
PHE	239	CZ	1	6	1[O],
PHE	239	CE2	1	6	1[O],
Total = 64


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