Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (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_6(2E8A/A) = [10.3]	Download	864.97	2.31	MAKAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPKVQVSYKGETKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFNDSQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFDLGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQDFFNGRDLNKSINPDEAVAYGAAVQAAILMGDKSENVQDLLLLDVAPLSLGLETAGGVMTALIKRNSTIPTKQTQIFTTYSDNQPGVLIQVYEGERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILNVTATDKSTGKANKITITNDKGRLSKEEIERMVQEAEKYKAEDEVQRERVSAKNALESYAFNMKSAVEDEGLKGKISEADKKKVLDKCQEVISWLDANTLAEKDEFEHKRKELEQVCNPIISGLYQGAGGPGPGGFGAQGPKGGSGSGPTIEEVD
Complex: ATP_A_2(5BPM) / Model_15(5BPM/A) = [9.5]	Download	1060.91	4.39	MAKAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPKVQVSYKGETKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFNDSQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFDLGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQDFFNGRDLNKSINPDEAVAYGAAVQAAILMGDKSENVQDLLLLDVAPLSLGLETAGGVMTALIKRNSTIPTKQTQIFTTYSDNQPGVLIQVYEGERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILNVTATDKSTGKANKITITNDKGRLSKEEIERMVQEAEKYKAEDEVQRERVSAKNALESYAFNMKSAVEDEGLKGKISEADKKKVLDKCQEVISWLDANTLAEKDEFEHKRKELEQVCNPIISGLYQGAGGPGPGGFGAQGPKGGSGSGPTIEEVD
Complex: 3FD_A_2(4IO8) / Model_20(4IO8/A) = [8.0]	Download	1684.92	-12.56	MAKAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPKVQVSYKGETKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFNDSQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFDLGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQDFFNGRDLNKSINPDEAVAYGAAVQAAILMGDKSENVQDLLLLDVAPLSLGLETAGGVMTALIKRNSTIPTKQTQIFTTYSDNQPGVLIQVYEGERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILNVTATDKSTGKANKITITNDKGRLSKEEIERMVQEAEKYKAEDEVQRERVSAKNALESYAFNMKSAVEDEGLKGKISEADKKKVLDKCQEVISWLDANTLAEKDEFEHKRKELEQVCNPIISGLYQGAGGPGPGGFGAQGPKGGSGSGPTIEEVD
Complex: ADP_A_2(5BPL) / Model_14(5BPL/A) = [7.6]	Download	927.25	1.29	MAKAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPKVQVSYKGETKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFNDSQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFDLGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQDFFNGRDLNKSINPDEAVAYGAAVQAAILMGDKSENVQDLLLLDVAPLSLGLETAGGVMTALIKRNSTIPTKQTQIFTTYSDNQPGVLIQVYEGERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILNVTATDKSTGKANKITITNDKGRLSKEEIERMVQEAEKYKAEDEVQRERVSAKNALESYAFNMKSAVEDEGLKGKISEADKKKVLDKCQEVISWLDANTLAEKDEFEHKRKELEQVCNPIISGLYQGAGGPGPGGFGAQGPKGGSGSGPTIEEVD
Consensus [pKd Mean = 8.85]	-	1134 (s=325)	-1 (s=6)	MAKAAAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPKVQVSYKGETKAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFNDSQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFDLGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQNKRAVRRLRTACERAKRTLSSSTQASLEIDSLFEGIDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQDFFNGRDLNKSINPDEAVAYGAAVQAAILMGDKSENVQDLLLLDVAPLSLGLETAGGVMTALIKRNSTIPTKQTQIFTTYSDNQPGVLIQVYEGERAMTKDNNLLGRFELSGIPPAPRGVPQIEVTFDIDANGILNVTATDKSTGKANKITITNDKGRLSKEEIERMVQEAEKYKAEDEVQRERVSAKNALESYAFNMKSAVEDEGLKGKISEADKKKVLDKCQEVISWLDANTLAEKDEFEHKRKELEQVCNPIISGLYQGAGGPGPGGFGAQGPKGGSGSGPTIEEVD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	10	OD2	31	4	22[O], 8[P], 1[N],
ASP	10	OD1	28	4	1[N], 8[P], 19[O],
ASP	10	CG	28	4	19[O], 1[N], 8[P],
THR	13	CG2	23	4	1[N], 5[P], 17[O],
THR	13	OG1	23	4	5[P], 1[N], 17[O],
THR	14	CG2	60	4	1[N], 8[P], 34[O], 17[C],
THR	14	OG1	64	4	36[O], 18[C], 2[N], 8[P],
TYR	15	CD2	76	4	6[N], 6[P], 32[O], 32[C],
TYR	15	CD1	85	4	34[O], 34[C], 8[N], 8[P],
TYR	15	CZ	77	4	6[P], 8[N], 37[C], 25[O],
TYR	15	CE1	86	4	9[N], 6[P], 34[O], 36[C],
TYR	15	CG	79	4	34[O], 30[C], 7[N], 8[P],
TYR	15	CE2	75	4	36[C], 25[O], 8[N], 5[P],
SER	16	OG	12	4	3[P], 9[O],
CYS	17	SG	3	4	3[O],
ASN	35	CG	8	4	1[N], 6[C],
ASN	35	ND2	6	4	1[N], 5[C],
ASN	35	OD1	11	4	1[N], 9[C],
THR	37	CG2	47	4	4[N], 6[P], 17[O], 20[C],
THR	37	OG1	64	4	8[N], 6[P], 18[O], 32[C],
PRO	39	CG	5	4	5[C],
PRO	39	CD	4	4	4[C],
SER	40	OG	19	4	1[N], 4[P], 14[O],
ASP	53	OD2	4	4	3[C], 1[N],
ASP	53	CG	4	4	3[C], 1[N],
ASP	53	OD1	5	4	4[C], 1[N],
LYS	56	NZ	27	4	19[C], 7[O],
LYS	56	CD	2	4	2[C],
LYS	56	CE	5	4	3[C], 2[O],
ASP	69	OD1	7	4	5[O], 2[P],
ASP	69	CG	2	4	2[O],
LYS	71	CD	19	4	13[O], 5[P], 1[N],
LYS	71	NZ	21	4	15[O], 1[N], 5[P],
LYS	71	CG	6	4	2[P], 4[O],
LYS	71	CE	19	4	13[O], 5[P], 1[N],
ARG	72	CZ	8	4	2[P], 6[O],
ARG	72	CG	1	4	1[O],
ARG	72	NE	4	4	4[O],
PRO	147	CG	5	4	4[O], 1[P],
PRO	147	CD	2	4	2[O],
TYR	149	CZ	1	4	1[O],
GLU	175	CG	5	4	5[O],
GLU	175	OE1	18	4	12[O], 5[P], 1[N],
GLU	175	CD	17	4	1[N], 5[P], 11[O],
GLU	175	OE2	18	4	5[P], 1[N], 12[O],
ASP	199	CG	25	4	1[N], 8[P], 16[O],
ASP	199	OD1	35	4	1[N], 8[P], 26[O],
ASP	199	OD2	24	4	15[O], 1[N], 8[P],
LEU	200	CD1	2	4	2[O],
LEU	200	CG	9	4	6[O], 3[C],
THR	204	OG1	26	4	1[N], 5[P], 20[O],
THR	204	CG2	18	4	5[P], 1[N], 12[O],
ASP	206	CG	6	4	4[O], 2[P],
ASP	206	OD1	2	4	2[O],
ASP	206	OD2	10	4	7[O], 2[P], 1[N],
GLU	231	CG	28	4	12[O], 16[C],
GLU	231	OE2	9	4	3[C], 5[O], 1[P],
GLU	231	CD	24	4	2[P], 10[O], 12[C],
GLU	231	OE1	23	4	12[C], 11[O],
PHE	233	CZ	1	4	1[O],
PHE	233	CD2	44	4	8[N], 12[O], 24[C],
PHE	233	CG	13	4	4[C], 5[O], 4[N],
PHE	233	CE2	29	4	4[N], 17[C], 8[O],
ASP	234	OD2	32	4	11[O], 16[C], 5[N],
ASP	234	OD1	43	4	24[C], 11[O], 8[N],
ASP	234	CG	27	4	15[C], 8[O], 4[N],
GLU	268	OE2	65	4	10[N], 39[C], 14[O],
GLU	268	OE1	64	4	14[O], 40[C], 8[N],
GLU	268	CD	63	4	10[N], 12[O], 39[C],
GLU	268	CG	54	4	12[O], 32[C], 9[N],
ARG	269	NE	3	4	1[C],
ARG	269	CG	1	4	1[C],
ARG	269	CZ	5	4	3[C],
LYS	271	NZ	79	4	21[N], 16[O], 41[C],
LYS	271	CD	68	4	20[N], 36[C], 12[O],
LYS	271	CE	74	4	21[N], 12[O], 41[C],
LYS	271	CG	63	4	20[N], 11[O], 32[C],
ARG	272	NE	87	4	22[N], 14[O], 49[C],
ARG	272	CZ	81	4	22[N], 47[C], 10[O],
ARG	272	CD	90	4	21[N], 54[C], 13[O],
ARG	272	CG	79	4	13[O], 43[C], 21[N],
THR	273	OG1	1	4	1[N],
SER	275	OG	44	4	20[N], 24[C],
SER	276	OG	12	4	4[C], 8[N],
PHE	302	CE2	12	4	8[N], 4[C],
PHE	302	CD2	5	4	1[N], 4[C],
PHE	302	CZ	12	4	4[C], 8[N],
PHE	302	CE1	6	4	4[C], 2[N],
VAL	337	CG1	14	4	8[O], 5[P], 1[N],
SER	340	OG	93	4	31[O], 41[C], 18[N], 3[P],
THR	341	OG1	3	4	3[O],
THR	341	CG2	1	4	1[O],
ARG	342	CD	60	4	21[N], 6[O], 33[C],
ARG	342	CZ	60	4	36[C], 3[O], 21[N],
ARG	342	NE	56	4	21[N], 5[O], 30[C],
ARG	342	CG	52	4	21[N], 27[C], 4[O],
ILE	343	CG2	16	4	8[C], 8[N],
ILE	343	CD1	48	4	16[N], 21[C], 11[O],
ILE	343	CG1	49	4	24[C], 5[O], 20[N],
PRO	344	CD	17	4	8[C], 9[N],
PRO	344	CG	4	4	4[N],
ASN	364	OD1	9	4	7[C], 2[N],
ASN	364	ND2	8	4	2[N], 6[C],
ASN	364	CG	5	4	5[C],
PRO	365	CD	5	4	2[N], 3[C],
PRO	365	CG	9	4	1[O], 5[C], 3[N],
ASP	366	CG	92	4	20[O], 50[C], 6[P], 16[N],
ASP	366	OD1	77	4	13[N], 3[P], 19[O], 42[C],
ASP	366	OD2	95	4	3[P], 19[N], 51[C], 22[O],
GLU	367	OE2	2	4	2[C],
GLU	367	CG	5	4	3[O], 2[C],
VAL	369	CG1	3	4	3[O],
VAL	369	CG2	6	4	6[O],
Total = 113


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