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: ANP_A_3(2E8A) / Model_14(2E8A/A) = [10.3]	Download	880.42	2.31	MQAPRELAVGIDLGTTYSCVGVFQQGRVEILANDQGNRTTPSYVAFTDTERLVGDAAKSQAALNPHNTVFDAKRLIGRKFADTTVQSDMKHWPFRVVSEGGKPKVRVCYRGEDKTFYPEEISSMVLSKMKETAEAYLGQPVKHAVITVPAYFNDSQRQATKDAGAIAGLNVLRIINEPTAAAIAYGLDRRGAGERNVLIFDLGGGTFDVSVLSIDAGVFEVKATAGDTHLGGEDFDNRLVNHFMEEFRRKHGKDLSGNKRALRRLRTACERAKRTLSSSTQATLEIDSLFEGVDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDVVLVGGSTRIPKVQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAVLMGDKCEKVQDLLLLDVAPLSLGLETAGGVMTTLIQRNATIPTKQTQTFTTYSDNQPGVFIQVYEGERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILSVTATDRSTGKANKITITNDKGRLSKEEVERMVHEAEQYKAEDEAQRDRVAAKNSLEAHVFHVKGSLQEESLRDKIPEEDRRKMQDKCREVLAWLEHNQLAEKEEYEHQKRELEQICRPIFSRLYGGPGVPGGSSCGTQARQGDPSTGPIIEEVD
Complex: ATP_A_3(5TKY) / Model_23(5TKY/A) = [8.8]	Download	1067.30	3.20	MQAPRELAVGIDLGTTYSCVGVFQQGRVEILANDQGNRTTPSYVAFTDTERLVGDAAKSQAALNPHNTVFDAKRLIGRKFADTTVQSDMKHWPFRVVSEGGKPKVRVCYRGEDKTFYPEEISSMVLSKMKETAEAYLGQPVKHAVITVPAYFNDSQRQATKDAGAIAGLNVLRIINEPTAAAIAYGLDRRGAGERNVLIFDLGGGTFDVSVLSIDAGVFEVKATAGDTHLGGEDFDNRLVNHFMEEFRRKHGKDLSGNKRALRRLRTACERAKRTLSSSTQATLEIDSLFEGVDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDVVLVGGSTRIPKVQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAVLMGDKCEKVQDLLLLDVAPLSLGLETAGGVMTTLIQRNATIPTKQTQTFTTYSDNQPGVFIQVYEGERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILSVTATDRSTGKANKITITNDKGRLSKEEVERMVHEAEQYKAEDEAQRDRVAAKNSLEAHVFHVKGSLQEESLRDKIPEEDRRKMQDKCREVLAWLEHNQLAEKEEYEHQKRELEQICRPIFSRLYGGPGVPGGSSCGTQARQGDPSTGPIIEEVD
Complex: ADP_A_2(3ATU) / Model_16(3ATU/A) = [7.9]	Download	937.56	1.29	MQAPRELAVGIDLGTTYSCVGVFQQGRVEILANDQGNRTTPSYVAFTDTERLVGDAAKSQAALNPHNTVFDAKRLIGRKFADTTVQSDMKHWPFRVVSEGGKPKVRVCYRGEDKTFYPEEISSMVLSKMKETAEAYLGQPVKHAVITVPAYFNDSQRQATKDAGAIAGLNVLRIINEPTAAAIAYGLDRRGAGERNVLIFDLGGGTFDVSVLSIDAGVFEVKATAGDTHLGGEDFDNRLVNHFMEEFRRKHGKDLSGNKRALRRLRTACERAKRTLSSSTQATLEIDSLFEGVDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDVVLVGGSTRIPKVQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAVLMGDKCEKVQDLLLLDVAPLSLGLETAGGVMTTLIQRNATIPTKQTQTFTTYSDNQPGVFIQVYEGERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILSVTATDRSTGKANKITITNDKGRLSKEEVERMVHEAEQYKAEDEAQRDRVAAKNSLEAHVFHVKGSLQEESLRDKIPEEDRRKMQDKCREVLAWLEHNQLAEKEEYEHQKRELEQICRPIFSRLYGGPGVPGGSSCGTQARQGDPSTGPIIEEVD
Consensus [pKd Mean = 9.00]	-	961 (s=78)	2 (s=0)	MQAPRELAVGIDLGTTYSCVGVFQQGRVEILANDQGNRTTPSYVAFTDTERLVGDAAKSQAALNPHNTVFDAKRLIGRKFADTTVQSDMKHWPFRVVSEGGKPKVRVCYRGEDKTFYPEEISSMVLSKMKETAEAYLGQPVKHAVITVPAYFNDSQRQATKDAGAIAGLNVLRIINEPTAAAIAYGLDRRGAGERNVLIFDLGGGTFDVSVLSIDAGVFEVKATAGDTHLGGEDFDNRLVNHFMEEFRRKHGKDLSGNKRALRRLRTACERAKRTLSSSTQATLEIDSLFEGVDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDVVLVGGSTRIPKVQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAVLMGDKCEKVQDLLLLDVAPLSLGLETAGGVMTTLIQRNATIPTKQTQTFTTYSDNQPGVFIQVYEGERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILSVTATDRSTGKANKITITNDKGRLSKEEVERMVHEAEQYKAEDEAQRDRVAAKNSLEAHVFHVKGSLQEESLRDKIPEEDRRKMQDKCREVLAWLEHNQLAEKEEYEHQKRELEQICRPIFSRLYGGPGVPGGSSCGTQARQGDPSTGPIIEEVD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	12	OD2	31	3	8[P], 1[N], 22[O],
ASP	12	CG	29	3	20[O], 1[N], 8[P],
ASP	12	OD1	30	3	21[O], 8[P], 1[N],
LEU	13	CG	1	3	1[O],
THR	15	CG2	24	3	18[O], 5[P], 1[N],
THR	15	OG1	25	3	1[N], 6[P], 18[O],
THR	16	OG1	63	3	8[P], 4[N], 16[C], 35[O],
THR	16	CG2	55	3	33[O], 13[C], 1[N], 8[P],
TYR	17	CG	57	3	7[P], 4[N], 17[C], 29[O],
TYR	17	CZ	52	3	6[N], 6[P], 21[O], 19[C],
TYR	17	CD2	58	3	5[N], 6[P], 29[O], 18[C],
TYR	17	CD1	55	3	16[C], 27[O], 7[P], 5[N],
TYR	17	CE2	55	3	24[O], 19[C], 6[N], 6[P],
TYR	17	CE1	53	3	25[O], 18[C], 5[N], 5[P],
SER	18	OG	12	3	3[P], 9[O],
CYS	19	SG	2	3	2[O],
THR	39	OG1	32	3	12[C], 12[O], 4[P], 4[N],
THR	39	CG2	23	3	2[N], 5[P], 12[O], 4[C],
SER	42	OG	18	3	13[O], 4[P], 1[N],
LYS	58	CE	5	3	2[O], 3[C],
LYS	58	NZ	16	3	11[C], 5[O],
ASP	71	OD1	4	3	1[P], 3[O],
ASP	71	CG	1	3	1[O],
ASP	71	OD2	2	3	2[O],
LYS	73	NZ	22	3	16[O], 5[P], 1[N],
LYS	73	CE	19	3	1[N], 5[P], 13[O],
LYS	73	CD	20	3	14[O], 5[P], 1[N],
LYS	73	CG	10	3	3[P], 7[O],
ARG	74	CZ	5	3	4[O], 1[P],
ARG	74	CD	1	3	1[O],
ARG	74	CG	2	3	2[O],
ARG	74	NE	3	3	3[O],
THR	147	OG1	3	3	3[O],
PRO	149	CD	5	3	4[O], 1[P],
PRO	149	CG	7	3	6[O], 1[P],
PHE	152	CE1	2	3	2[O],
PHE	152	CZ	1	3	1[O],
GLU	177	CD	19	3	5[P], 1[N], 13[O],
GLU	177	OE2	18	3	12[O], 1[N], 5[P],
GLU	177	CG	8	3	7[O], 1[P],
GLU	177	OE1	23	3	6[P], 1[N], 16[O],
ASP	201	OD2	24	3	15[O], 1[N], 8[P],
ASP	201	OD1	35	3	1[C], 25[O], 8[P], 1[N],
ASP	201	CG	26	3	17[O], 1[N], 8[P],
LEU	202	CG	9	3	6[O], 3[C],
LEU	202	CD1	2	3	2[O],
THR	206	CG2	19	3	13[O], 1[N], 5[P],
THR	206	OG1	27	3	6[P], 1[N], 20[O],
ASP	208	CG	5	3	4[O], 1[P],
ASP	208	OD2	9	3	6[O], 2[P], 1[N],
ASP	208	OD1	1	3	1[O],
GLU	233	CD	17	3	8[C], 8[O], 1[P],
GLU	233	OE1	11	3	6[O], 5[C],
GLU	233	OE2	15	3	1[P], 6[C], 8[O],
GLU	233	CG	23	3	9[O], 14[C],
PHE	235	CE2	23	3	14[C], 6[O], 3[N],
PHE	235	CG	8	3	3[N], 3[O], 2[C],
PHE	235	CD2	32	3	16[C], 9[O], 7[N],
PHE	235	CZ	1	3	1[O],
ASP	236	OD2	28	3	6[N], 9[O], 13[C],
ASP	236	CG	23	3	5[N], 12[C], 6[O],
ASP	236	OD1	31	3	17[C], 8[O], 6[N],
GLU	270	CD	45	3	26[C], 9[O], 10[N],
GLU	270	CG	46	3	28[C], 9[O], 9[N],
GLU	270	OE2	39	3	7[N], 22[C], 10[O],
GLU	270	OE1	48	3	9[N], 13[O], 26[C],
LYS	273	NZ	56	3	12[O], 30[C], 14[N],
LYS	273	CG	47	3	15[N], 24[C], 8[O],
LYS	273	CE	54	3	9[O], 30[C], 15[N],
LYS	273	CD	51	3	27[C], 9[O], 15[N],
ARG	274	NE	55	3	15[N], 30[C], 10[O],
ARG	274	CG	51	3	15[N], 27[C], 9[O],
ARG	274	CZ	59	3	15[N], 14[O], 30[C],
ARG	274	CD	52	3	15[N], 28[C], 9[O],
THR	275	OG1	1	3	1[N],
SER	277	OG	33	3	18[C], 15[N],
SER	278	OG	10	3	6[N], 4[C],
PHE	304	CE1	6	3	3[C], 3[N],
PHE	304	CZ	9	3	3[C], 6[N],
PHE	304	CD2	3	3	3[C],
PHE	304	CE2	9	3	3[C], 6[N],
VAL	339	CG1	14	3	5[P], 1[N], 8[O],
SER	342	OG	67	3	3[P], 13[N], 30[C], 21[O],
THR	343	OG1	3	3	3[O],
ARG	344	CZ	39	3	15[N], 1[P], 4[O], 19[C],
ARG	344	CD	47	3	1[P], 15[N], 23[C], 8[O],
ARG	344	NE	36	3	15[N], 18[C], 3[O],
ARG	344	CG	36	3	15[N], 3[O], 18[C],
ILE	345	CG2	13	3	7[C], 6[N],
ILE	345	CD1	38	3	18[C], 7[O], 13[N],
ILE	345	CG1	38	3	15[N], 19[C], 4[O],
PRO	346	CD	13	3	6[C], 7[N],
PRO	346	CG	4	3	3[N], 1[C],
ASN	366	OD1	1	3	1[N],
ASN	366	ND2	1	3	1[N],
PRO	367	CG	2	3	2[O],
ASP	368	CG	55	3	18[O], 21[C], 11[N], 5[P],
ASP	368	OD2	53	3	3[P], 12[N], 21[C], 17[O],
ASP	368	OD1	50	3	22[C], 16[O], 4[P], 8[N],
GLU	369	CG	3	3	3[O],
VAL	371	CG2	7	3	7[O],
VAL	371	CG1	4	3	4[O],
Total = 102


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