Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: U5P_G_7(1DBT) / Model_34(1DBT/B) = [7.2]	Download	762.84	24.61	MREHRPIIALDFPSFEAVKEFLALFPAEESLYLKVGMELYYAAGPEIVSYLKGLGHSVFLDLKLHDIPNTVKSAMKILSQLGVDMTNVHAAGGVEMMKAAREGLGSQAKLIAVTQLTSTSEAQMQEFQNIQTSLQESVIHYAKKTAEAGLDGVVCSAQEVQVIKQATNPDFICLTPGIRPAGVAVGDQKRVMTPADAYQIGSDYIVVGRPITQAEEPVAAYHAIKDEWTQDWN
Complex: BMQ_E_5(1EIX) / Model_7(1EIX/A) = [6.5]	Download	962.22	24.61	MREHRPIIALDFPSFEAVKEFLALFPAEESLYLKVGMELYYAAGPEIVSYLKGLGHSVFLDLKLHDIPNTVKSAMKILSQLGVDMTNVHAAGGVEMMKAAREGLGSQAKLIAVTQLTSTSEAQMQEFQNIQTSLQESVIHYAKKTAEAGLDGVVCSAQEVQVIKQATNPDFICLTPGIRPAGVAVGDQKRVMTPADAYQIGSDYIVVGRPITQAEEPVAAYHAIKDEWTQDWN
Complex: C5P_B_4(2YYU) / Model_33(2YYU/B) = [3.6]	Download	1043.55	20.10	MREHRPIIALDFPSFEAVKEFLALFPAEESLYLKVGMELYYAAGPEIVSYLKGLGHSVFLDLKLHDIPNTVKSAMKILSQLGVDMTNVHAAGGVEMMKAAREGLGSQAKLIAVTQLTSTSEAQMQEFQNIQTSLQESVIHYAKKTAEAGLDGVVCSAQEVQVIKQATNPDFICLTPGIRPAGVAVGDQKRVMTPADAYQIGSDYIVVGRPITQAEEPVAAYHAIKDEWTQDWN
Consensus [pKd Mean = 5.77]	-	922 (s=117)	23 (s=2)	MREHRPIIALDFPSFEAVKEFLALFPAEESLYLKVGMELYYAAGPEIVSYLKGLGHSVFLDLKLHDIPNTVKSAMKILSQLGVDMTNVHAAGGVEMMKAAREGLGSQAKLIAVTQLTSTSEAQMQEFQNIQTSLQESVIHYAKKTAEAGLDGVVCSAQEVQVIKQATNPDFICLTPGIRPAGVAVGDQKRVMTPADAYQIGSDYIVVGRPITQAEEPVAAYHAIKDEWTQDWN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	7	CG2	1	3	1[O],
ASP	11	OD1	39	3	3[P], 3[N], 16[C], 17[O],
ASP	11	OD2	51	3	21[C], 3[N], 3[P], 24[O],
ASP	11	CG	43	3	21[O], 3[P], 2[N], 17[C],
LYS	34	CD	37	3	21[C], 2[N], 14[O],
LYS	34	NZ	49	3	5[N], 2[P], 25[C], 17[O],
LYS	34	CG	28	3	16[C], 2[N], 10[O],
LYS	34	CE	50	3	1[P], 5[N], 25[C], 19[O],
MET	37	SD	2	3	2[O],
MET	37	CG	2	3	2[O],
MET	37	CE	1	3	1[O],
GLU	38	OE2	2	3	1[C], 1[O],
GLU	38	OE1	2	3	2[O],
PHE	59	CE1	7	3	4[C], 1[N], 2[O],
PHE	59	CE2	10	3	5[O], 4[C], 1[N],
PHE	59	CG	1	3	1[O],
PHE	59	CD2	5	3	3[O], 2[C],
PHE	59	CZ	11	3	3[O], 2[N], 6[C],
PHE	59	CD1	4	3	2[C], 2[O],
ASP	61	OD2	45	3	5[N], 24[C], 16[O],
ASP	61	OD1	34	3	4[N], 18[C], 12[O],
ASP	61	CG	36	3	11[O], 4[N], 21[C],
LYS	63	NZ	41	3	15[O], 5[N], 21[C],
LYS	63	CD	25	3	9[O], 12[C], 4[N],
LYS	63	CG	20	3	11[C], 3[N], 6[O],
LYS	63	CE	36	3	13[O], 4[N], 19[C],
ASN	87	OD1	5	3	4[C], 1[O],
ASN	87	CG	5	3	1[O], 4[C],
ASN	87	ND2	15	3	8[C], 2[N], 5[O],
HIS	89	NE2	6	3	2[O], 4[C],
HIS	89	CE1	7	3	5[C], 2[O],
HIS	89	ND1	2	3	1[C], 1[O],
VAL	113	CG1	15	3	8[C], 4[N], 3[O],
VAL	113	CG2	13	3	6[C], 4[N], 3[O],
THR	114	OG1	4	3	2[C], 2[O],
GLN	115	CG	1	3	1[O],
GLN	115	NE2	1	3	1[O],
LEU	116	CG	21	3	9[C], 4[N], 8[O],
LEU	116	CD2	29	3	11[O], 5[N], 13[C],
LEU	116	CD1	18	3	6[O], 4[N], 8[C],
THR	117	CG2	34	3	17[C], 7[N], 10[O],
THR	117	OG1	51	3	2[P], 7[N], 24[C], 18[O],
SER	118	OG	23	3	6[O], 6[N], 11[C],
THR	119	OG1	2	3	2[O],
VAL	154	CG1	27	3	9[O], 14[C], 4[N],
VAL	154	CG2	16	3	4[N], 8[C], 4[O],
GLU	159	OE2	1	3	1[O],
LEU	174	CG	6	3	4[C], 2[O],
LEU	174	CD2	10	3	4[C], 2[N], 4[O],
LEU	174	CD1	1	3	1[O],
PRO	176	CD	39	3	11[O], 6[N], 22[C],
PRO	176	CG	59	3	23[O], 27[C], 2[P], 7[N],
ILE	178	CG1	12	3	1[C], 3[P], 8[O],
ILE	178	CD1	3	3	3[O],
ILE	178	CG2	3	3	3[O],
ARG	179	CD	15	3	3[P], 12[O],
ARG	179	NE	19	3	12[O], 3[P], 4[C],
ARG	179	CZ	30	3	9[C], 3[P], 2[N], 16[O],
ARG	179	CG	12	3	3[P], 9[O],
PRO	180	CD	1	3	1[O],
VAL	183	CG1	4	3	4[O],
VAL	185	CG1	1	3	1[O],
ASP	187	OD1	20	3	2[P], 8[C], 10[O],
ASP	187	CG	15	3	9[O], 2[P], 4[C],
ASP	187	OD2	21	3	10[O], 7[C], 2[P], 2[N],
GLN	188	NE2	43	3	19[O], 18[C], 4[N], 2[P],
GLN	188	CD	41	3	17[O], 2[P], 4[N], 18[C],
GLN	188	CG	32	3	13[C], 2[P], 4[N], 13[O],
GLN	188	OE1	40	3	16[O], 4[N], 2[P], 18[C],
ARG	190	CG	1	3	1[N],
ARG	190	CD	3	3	1[C], 2[N],
ARG	190	NE	3	3	1[N], 2[O],
ARG	190	CZ	6	3	2[O], 2[C], 2[N],
VAL	191	CG2	6	3	1[N], 1[P], 2[C], 2[O],
VAL	191	CG1	2	3	2[O],
VAL	206	CG1	58	3	25[O], 3[P], 5[N], 25[C],
VAL	206	CG2	45	3	17[O], 23[C], 5[N],
VAL	207	CG2	12	3	7[O], 2[C], 3[P],
VAL	207	CG1	17	3	11[O], 3[P], 3[C],
ARG	209	NE	29	3	9[C], 3[P], 17[O],
ARG	209	CG	23	3	8[C], 3[P], 12[O],
ARG	209	CZ	27	3	16[O], 8[C], 3[P],
ARG	209	CD	23	3	12[O], 8[C], 3[P],
PRO	210	CD	20	3	3[P], 4[C], 13[O],
PRO	210	CG	18	3	3[C], 3[P], 12[O],
ILE	211	CG1	1	3	1[O],
ILE	211	CG2	2	3	1[P], 1[O],
THR	212	CG2	3	3	3[O],
THR	212	OG1	14	3	3[P], 2[C], 9[O],
GLN	213	OE1	1	3	1[O],
GLN	213	CD	2	3	2[O],
GLN	213	CG	3	3	3[O],
GLN	213	NE2	2	3	2[O],
Total = 93


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