Atome 2 Filter

Binding Site Prediction
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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: ADP_A_3(1F3O) / Model_20(1F3O/A) = [6.1]	Download	992.99	14.31	MIQFKNISKHYQLKGQTIRALDQINLEIPEGSIFGIIGYSGAGKSTLIRLINLLERPNEGQVIINQKDFTALDARSLRQERANIGMIFQHFNLLQTKTVAENIEMPMRLLNYSKAEREKRLNESLEFIDLKHKKDAYPDELSGGQKQRVGIARALANHPKILLCDEATSALDPQTTKSVLELLKKINQEQKITIVMVTHEMDVIETVCDHVAVMEAGKVIEQGSTIDIFSNPQHPTTKNFIQTVLHQQLPVNILNQLENQHHHSIYCLQFLGRSAQEPVIQSLIKQFDISLNILFANMTEINGTVIGQMFVQLLGDPQLIRQAIEFLEKNEVSVVQSGDQV
Complex: ATP_J_5(4YMU) / Model_15(4YMU/J) = [5.7]	Download	1075.46	5.32	MIQFKNISKHYQLKGQTIRALDQINLEIPEGSIFGIIGYSGAGKSTLIRLINLLERPNEGQVIINQKDFTALDARSLRQERANIGMIFQHFNLLQTKTVAENIEMPMRLLNYSKAEREKRLNESLEFIDLKHKKDAYPDELSGGQKQRVGIARALANHPKILLCDEATSALDPQTTKSVLELLKKINQEQKITIVMVTHEMDVIETVCDHVAVMEAGKVIEQGSTIDIFSNPQHPTTKNFIQTVLHQQLPVNILNQLENQHHHSIYCLQFLGRSAQEPVIQSLIKQFDISLNILFANMTEINGTVIGQMFVQLLGDPQLIRQAIEFLEKNEVSVVQSGDQV
Complex: ANP_J_5(3C41) / Model_7(3C41/J) = [5.5]	Download	1183.16	2.65	MIQFKNISKHYQLKGQTIRALDQINLEIPEGSIFGIIGYSGAGKSTLIRLINLLERPNEGQVIINQKDFTALDARSLRQERANIGMIFQHFNLLQTKTVAENIEMPMRLLNYSKAEREKRLNESLEFIDLKHKKDAYPDELSGGQKQRVGIARALANHPKILLCDEATSALDPQTTKSVLELLKKINQEQKITIVMVTHEMDVIETVCDHVAVMEAGKVIEQGSTIDIFSNPQHPTTKNFIQTVLHQQLPVNILNQLENQHHHSIYCLQFLGRSAQEPVIQSLIKQFDISLNILFANMTEINGTVIGQMFVQLLGDPQLIRQAIEFLEKNEVSVVQSGDQV
Consensus [pKd Mean = 5.77]	-	1083 (s=77)	7 (s=5)	MIQFKNISKHYQLKGQTIRALDQINLEIPEGSIFGIIGYSGAGKSTLIRLINLLERPNEGQVIINQKDFTALDARSLRQERANIGMIFQHFNLLQTKTVAENIEMPMRLLNYSKAEREKRLNESLEFIDLKHKKDAYPDELSGGQKQRVGIARALANHPKILLCDEATSALDPQTTKSVLELLKKINQEQKITIVMVTHEMDVIETVCDHVAVMEAGKVIEQGSTIDIFSNPQHPTTKNFIQTVLHQQLPVNILNQLENQHHHSIYCLQFLGRSAQEPVIQSLIKQFDISLNILFANMTEINGTVIGQMFVQLLGDPQLIRQAIEFLEKNEVSVVQSGDQV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	11	CE1	30	3	3[O], 10[N], 17[C],
TYR	11	C	4	3	2[N], 2[C],
TYR	11	O	4	3	2[N], 2[C],
TYR	11	CD1	30	3	17[C], 10[N], 3[O],
TYR	11	CA	8	3	4[C], 4[N],
TYR	11	CG	24	3	12[C], 2[O], 10[N],
TYR	11	CB	23	3	10[N], 1[O], 12[C],
TYR	11	CD2	23	3	1[O], 10[N], 12[C],
TYR	11	N	4	3	2[N], 2[C],
TYR	11	CZ	24	3	10[N], 2[O], 12[C],
TYR	11	CE2	23	3	12[C], 1[O], 10[N],
LEU	13	CG	2	3	1[N], 1[C],
LEU	13	CD2	3	3	2[N], 1[C],
LEU	13	CD1	2	3	1[N], 1[C],
ILE	18	CD1	7	3	1[N], 3[O], 3[C],
ILE	18	CG2	19	3	2[N], 7[O], 10[C],
ILE	18	CG1	1	3	1[O],
ILE	18	CB	5	3	3[O], 1[N], 1[C],
ARG	19	C	4	3	2[O], 2[C],
ARG	19	O	5	3	3[C], 2[O],
ALA	20	CA	15	3	5[O], 1[N], 9[C],
ALA	20	N	5	3	3[C], 2[O],
ALA	20	C	6	3	4[C], 2[O],
ALA	20	CB	30	3	1[P], 4[N], 10[O], 15[C],
ALA	20	O	6	3	4[C], 2[O],
GLY	38	O	5	3	5[O],
GLY	38	C	5	3	5[O],
TYR	39	N	2	3	2[O],
TYR	39	CA	3	3	3[O],
TYR	39	C	15	3	5[P], 9[O], 1[N],
TYR	39	O	19	3	1[N], 13[O], 5[P],
SER	40	N	15	3	5[P], 1[N], 9[O],
SER	40	C	22	3	5[P], 1[C], 1[N], 15[O],
SER	40	O	17	3	5[P], 1[N], 11[O],
SER	40	OG	17	3	4[P], 12[O], 1[N],
SER	40	CA	20	3	14[O], 1[N], 5[P],
SER	40	CB	18	3	5[P], 12[O], 1[N],
GLY	41	C	39	3	7[P], 9[C], 22[O], 1[N],
GLY	41	CA	48	3	11[C], 1[N], 28[O], 8[P],
GLY	41	O	37	3	1[N], 20[O], 10[C], 6[P],
GLY	41	N	44	3	8[P], 1[N], 26[O], 9[C],
ALA	42	CA	15	3	1[N], 8[O], 3[C], 3[P],
ALA	42	O	13	3	3[C], 8[O], 2[P],
ALA	42	N	33	3	6[C], 1[N], 18[O], 8[P],
ALA	42	C	24	3	14[O], 4[C], 6[P],
ALA	42	CB	10	3	7[O], 3[P],
GLY	43	CA	35	3	6[P], 7[C], 22[O],
GLY	43	O	26	3	6[P], 17[O], 3[C],
GLY	43	C	30	3	6[P], 4[C], 20[O],
GLY	43	N	36	3	6[P], 21[O], 1[N], 8[C],
LYS	44	CB	23	3	6[P], 16[O], 1[N],
LYS	44	O	11	3	9[O], 2[P],
LYS	44	CE	21	3	1[N], 15[O], 5[P],
LYS	44	CA	21	3	6[P], 15[O],
LYS	44	N	31	3	6[P], 3[C], 21[O], 1[N],
LYS	44	CD	14	3	10[O], 4[P],
LYS	44	NZ	23	3	1[N], 17[O], 5[P],
LYS	44	C	21	3	6[P], 15[O],
LYS	44	CG	16	3	3[P], 13[O],
SER	45	CB	29	3	1[N], 22[O], 6[P],
SER	45	OG	30	3	8[P], 1[N], 21[O],
SER	45	N	29	3	22[O], 1[N], 6[P],
SER	45	O	7	3	1[P], 6[O],
SER	45	C	17	3	13[O], 4[P],
SER	45	CA	24	3	18[O], 6[P],
THR	46	N	26	3	6[P], 4[C], 16[O],
THR	46	C	4	3	1[P], 3[O],
THR	46	CG2	12	3	3[C], 5[O], 3[N], 1[P],
THR	46	CB	28	3	3[P], 7[C], 3[N], 15[O],
THR	46	CA	15	3	2[C], 9[O], 1[N], 3[P],
THR	46	O	1	3	1[O],
THR	46	OG1	49	3	7[N], 15[O], 23[C], 4[P],
LEU	47	N	3	3	3[O],
ARG	49	CD	3	3	1[C], 1[O], 1[N],
ARG	49	NE	7	3	3[O], 3[N], 1[C],
ARG	49	CZ	12	3	1[P], 3[C], 3[O], 5[N],
GLU	55	CG	3	3	3[N],
GLU	55	OE2	10	3	3[C], 7[N],
GLU	55	CD	9	3	4[N], 5[C],
GLU	55	OE1	10	3	5[C], 5[N],
GLN	89	OE1	1	3	1[O],
ASP	165	OD1	2	3	2[O],
ASP	165	OD2	4	3	4[O],
ASP	165	CG	2	3	2[O],
GLU	166	OE1	9	3	7[O], 2[P],
GLU	166	CB	1	3	1[O],
GLU	166	CG	4	3	1[P], 3[O],
GLU	166	CD	10	3	7[O], 3[P],
GLU	166	OE2	12	3	3[P], 9[O],
VAL	197	CG1	5	3	1[P], 4[O],
HIS	199	CE1	5	3	1[P], 4[O],
HIS	199	CD2	3	3	1[P], 2[O],
HIS	199	NE2	5	3	4[O], 1[P],
HIS	199	ND1	3	3	1[P], 2[O],
HIS	199	CG	1	3	1[O],
Total = 95


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