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: ATP_A_5(2YW2) / Model_29(2YW2/A) = [6.3]	Download	1015.98	21.28	MNILVLGSGGREHALAWKIAQDAKVTQVFVAPGNAGTATEPKCVNVQLDILDNPAIIAFAKENNVELIVVGPEAPLVNGVVDAAREAGVKIWGPTQYAAQLEGSKAFAKHFLKRHNIPTAFYEVFTEVDAAKAYVEKNGAPIVIKADGLAAGKGVIVAMTNEEAFAAIDDMLAGNKFGDAGSRVVIEQFLAGEEASFICMIDGKNILPMATSQDHKRIFEGDQGPNTGGMGAYSPAPVVTPDVFERVMNEIMRPTVDGMAADGHVYTGFLYAGLMIDEQGQPRVIEFNCRFGDPETQPIMMRLKSSLVDLVEAGIAGNLPSEAEWDERKSIGIVLAAEGYPDSVRKGDVISGIGQSPEDTKIFHAGTATREDGHIVTSGGRVLCVTALGDSVLEAQINALEVCGQVTFTGMQYRSDIGYRAIAREKAE
Complex: ANP_A_2(2XCL) / Model_12(2XCL/A) = [5.2]	Download	1295.10	13.19	MNILVLGSGGREHALAWKIAQDAKVTQVFVAPGNAGTATEPKCVNVQLDILDNPAIIAFAKENNVELIVVGPEAPLVNGVVDAAREAGVKIWGPTQYAAQLEGSKAFAKHFLKRHNIPTAFYEVFTEVDAAKAYVEKNGAPIVIKADGLAAGKGVIVAMTNEEAFAAIDDMLAGNKFGDAGSRVVIEQFLAGEEASFICMIDGKNILPMATSQDHKRIFEGDQGPNTGGMGAYSPAPVVTPDVFERVMNEIMRPTVDGMAADGHVYTGFLYAGLMIDEQGQPRVIEFNCRFGDPETQPIMMRLKSSLVDLVEAGIAGNLPSEAEWDERKSIGIVLAAEGYPDSVRKGDVISGIGQSPEDTKIFHAGTATREDGHIVTSGGRVLCVTALGDSVLEAQINALEVCGQVTFTGMQYRSDIGYRAIAREKAE
Complex: ADP_A_5(2XD4) / Model_10(2XD4/A) = [5.0]	Download	848.11	17.93	MNILVLGSGGREHALAWKIAQDAKVTQVFVAPGNAGTATEPKCVNVQLDILDNPAIIAFAKENNVELIVVGPEAPLVNGVVDAAREAGVKIWGPTQYAAQLEGSKAFAKHFLKRHNIPTAFYEVFTEVDAAKAYVEKNGAPIVIKADGLAAGKGVIVAMTNEEAFAAIDDMLAGNKFGDAGSRVVIEQFLAGEEASFICMIDGKNILPMATSQDHKRIFEGDQGPNTGGMGAYSPAPVVTPDVFERVMNEIMRPTVDGMAADGHVYTGFLYAGLMIDEQGQPRVIEFNCRFGDPETQPIMMRLKSSLVDLVEAGIAGNLPSEAEWDERKSIGIVLAAEGYPDSVRKGDVISGIGQSPEDTKIFHAGTATREDGHIVTSGGRVLCVTALGDSVLEAQINALEVCGQVTFTGMQYRSDIGYRAIAREKAE
Complex: AMP_A_3(2YS6) / Model_33(2YS6/A) = [4.5]	Download	1255.64	26.52	MNILVLGSGGREHALAWKIAQDAKVTQVFVAPGNAGTATEPKCVNVQLDILDNPAIIAFAKENNVELIVVGPEAPLVNGVVDAAREAGVKIWGPTQYAAQLEGSKAFAKHFLKRHNIPTAFYEVFTEVDAAKAYVEKNGAPIVIKADGLAAGKGVIVAMTNEEAFAAIDDMLAGNKFGDAGSRVVIEQFLAGEEASFICMIDGKNILPMATSQDHKRIFEGDQGPNTGGMGAYSPAPVVTPDVFERVMNEIMRPTVDGMAADGHVYTGFLYAGLMIDEQGQPRVIEFNCRFGDPETQPIMMRLKSSLVDLVEAGIAGNLPSEAEWDERKSIGIVLAAEGYPDSVRKGDVISGIGQSPEDTKIFHAGTATREDGHIVTSGGRVLCVTALGDSVLEAQINALEVCGQVTFTGMQYRSDIGYRAIAREKAE
Consensus [pKd Mean = 5.25]	-	1103 (s=182)	19 (s=4)	MNILVLGSGGREHALAWKIAQDAKVTQVFVAPGNAGTATEPKCVNVQLDILDNPAIIAFAKENNVELIVVGPEAPLVNGVVDAAREAGVKIWGPTQYAAQLEGSKAFAKHFLKRHNIPTAFYEVFTEVDAAKAYVEKNGAPIVIKADGLAAGKGVIVAMTNEEAFAAIDDMLAGNKFGDAGSRVVIEQFLAGEEASFICMIDGKNILPMATSQDHKRIFEGDQGPNTGGMGAYSPAPVVTPDVFERVMNEIMRPTVDGMAADGHVYTGFLYAGLMIDEQGQPRVIEFNCRFGDPETQPIMMRLKSSLVDLVEAGIAGNLPSEAEWDERKSIGIVLAAEGYPDSVRKGDVISGIGQSPEDTKIFHAGTATREDGHIVTSGGRVLCVTALGDSVLEAQINALEVCGQVTFTGMQYRSDIGYRAIAREKAE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	73	OE2	4	4	4[O],
GLU	102	CD	1	4	1[O],
GLU	102	OE1	1	4	1[O],
GLU	102	CG	1	4	1[O],
GLU	102	OE2	4	4	3[O], 1[P],
LYS	105	CD	8	4	6[O], 2[P],
LYS	105	NZ	25	4	2[C], 16[O], 2[N], 5[P],
LYS	105	CG	2	4	2[O],
LYS	105	CE	20	4	14[O], 1[N], 5[P],
LYS	109	NZ	1	4	1[N],
ALA	120	CB	12	4	4[C], 8[N],
ALA	120	CA	4	4	4[N],
ALA	120	N	2	4	2[N],
VAL	143	N	1	4	1[N],
VAL	143	CG2	33	4	17[N], 16[C],
VAL	143	CG1	35	4	18[C], 2[O], 15[N],
VAL	143	CA	8	4	5[C], 3[N],
VAL	143	CB	31	4	15[C], 16[N],
LYS	145	CD	16	4	6[C], 1[P], 3[N], 6[O],
LYS	145	NZ	40	4	2[P], 13[O], 10[N], 15[C],
LYS	145	CE	34	4	1[P], 10[N], 9[O], 14[C],
LYS	145	CG	8	4	3[N], 2[O], 3[C],
GLY	148	C	1	4	1[O],
GLY	148	O	3	4	2[O], 1[P],
LEU	149	N	1	4	1[O],
LEU	149	CD2	1	4	1[O],
LEU	149	C	1	4	1[O],
LEU	149	CA	1	4	1[O],
LEU	149	O	3	4	3[O],
ALA	150	O	3	4	1[P], 2[O],
ALA	150	N	4	4	3[O], 1[P],
ALA	150	CB	5	4	1[P], 4[O],
ALA	150	C	3	4	2[O], 1[P],
ALA	150	CA	3	4	1[P], 2[O],
ALA	151	O	2	4	2[O],
ALA	151	N	3	4	1[P], 2[O],
ALA	151	C	5	4	4[O], 1[P],
ALA	151	CA	3	4	1[P], 2[O],
GLY	152	CA	16	4	4[P], 12[O],
GLY	152	C	13	4	3[P], 10[O],
GLY	152	O	19	4	1[C], 14[O], 4[P],
GLY	152	N	9	4	7[O], 2[P],
LYS	153	O	3	4	1[P], 2[O],
LYS	153	CA	5	4	1[P], 4[O],
LYS	153	C	6	4	1[P], 5[O],
LYS	153	CB	2	4	2[O],
LYS	153	N	8	4	7[O], 1[P],
GLY	154	O	5	4	1[P], 4[O],
GLY	154	CA	6	4	1[P], 5[O],
GLY	154	N	9	4	1[P], 8[O],
GLY	154	C	9	4	7[O], 2[P],
VAL	155	CG1	49	4	6[P], 6[N], 16[O], 21[C],
VAL	155	CB	45	4	6[P], 6[N], 21[O], 12[C],
VAL	155	C	11	4	1[C], 8[O], 2[P],
VAL	155	O	12	4	3[C], 7[O], 2[P],
VAL	155	CG2	42	4	9[C], 6[P], 3[N], 24[O],
VAL	155	CA	20	4	4[P], 14[O], 2[C],
VAL	155	N	15	4	11[O], 3[P], 1[C],
ILE	156	N	1	4	1[O],
VAL	157	CG1	15	4	6[N], 9[C],
VAL	157	CG2	42	4	25[C], 5[O], 12[N],
VAL	157	CB	18	4	10[C], 2[O], 6[N],
GLU	187	CA	3	4	3[N],
GLU	187	OE2	15	4	9[N], 6[C],
GLU	187	OE1	26	4	2[O], 12[N], 12[C],
GLU	187	CD	19	4	9[C], 10[N],
GLU	187	C	4	4	4[N],
GLU	187	CG	15	4	6[C], 9[N],
GLU	187	CB	4	4	4[N],
GLU	187	O	5	4	3[N], 2[C],
GLN	188	N	4	4	4[N],
GLN	188	CA	4	4	4[N],
GLN	188	CB	1	4	1[N],
GLN	188	O	23	4	10[N], 13[C],
GLN	188	C	15	4	7[C], 8[N],
PHE	189	CA	22	4	11[C], 11[N],
PHE	189	CG	16	4	7[C], 9[N],
PHE	189	N	13	4	6[C], 7[N],
PHE	189	C	20	4	11[N], 9[C],
PHE	189	CD2	7	4	3[C], 4[N],
PHE	189	CB	14	4	8[N], 6[C],
PHE	189	CD1	24	4	10[N], 14[C],
PHE	189	CE1	20	4	8[N], 12[C],
PHE	189	CZ	10	4	4[C], 6[N],
PHE	189	CE2	8	4	3[C], 5[N],
PHE	189	O	12	4	5[C], 7[N],
LEU	190	CD2	7	4	1[C], 6[N],
LEU	190	CA	20	4	9[C], 11[N],
LEU	190	CG	19	4	11[C], 8[N],
LEU	190	CD1	17	4	8[N], 9[C],
LEU	190	C	20	4	9[C], 11[N],
LEU	190	N	26	4	14[C], 12[N],
LEU	190	CB	23	4	12[N], 11[C],
LEU	190	O	25	4	14[C], 11[N],
ALA	191	N	8	4	4[N], 4[C],
ALA	191	CA	2	4	2[C],
GLU	194	OE1	47	4	25[C], 15[O], 7[N],
GLU	194	OE2	37	4	11[O], 6[N], 20[C],
GLU	194	CD	37	4	20[C], 11[O], 6[N],
GLU	194	CG	15	4	1[N], 6[O], 8[C],
GLU	194	CB	6	4	5[O], 1[C],
ASP	214	OD2	1	4	1[O],
ASP	214	CG	1	4	1[O],
ASP	214	OD1	1	4	1[O],
LYS	216	CD	38	4	16[C], 3[P], 19[O],
LYS	216	CB	24	4	13[C], 11[O],
LYS	216	NZ	42	4	11[C], 6[P], 1[N], 24[O],
LYS	216	CG	28	4	1[P], 13[O], 14[C],
LYS	216	CA	5	4	5[O],
LYS	216	CE	47	4	5[P], 1[N], 26[O], 15[C],
ARG	217	CZ	1	4	1[O],
ARG	217	NE	1	4	1[O],
ASN	226	CB	7	4	4[O], 3[C],
ASN	226	OD1	29	4	2[P], 15[O], 12[C],
ASN	226	CG	24	4	11[C], 1[P], 12[O],
ASN	226	ND2	25	4	2[P], 1[N], 12[O], 10[C],
THR	227	C	2	4	2[O],
THR	227	O	5	4	1[P], 4[O],
GLY	228	O	1	4	1[O],
GLY	228	C	1	4	1[O],
GLY	228	CA	2	4	2[O],
TYR	271	CZ	1	4	1[O],
TYR	271	CE1	1	4	1[O],
TYR	271	CE2	1	4	1[O],
MET	275	CB	3	4	1[N], 2[C],
MET	275	SD	8	4	3[C], 5[N],
MET	275	CG	4	4	3[C], 1[N],
MET	275	CE	36	4	21[C], 12[N], 3[O],
ILE	285	CD1	57	4	20[N], 6[O], 31[C],
ILE	285	CB	47	4	25[C], 7[O], 14[N], 1[P],
ILE	285	C	11	4	3[C], 1[P], 4[N], 3[O],
ILE	285	CA	22	4	2[O], 8[N], 1[P], 11[C],
ILE	285	CG2	78	4	2[P], 19[N], 20[O], 37[C],
ILE	285	O	19	4	1[P], 7[N], 5[O], 6[C],
ILE	285	CG1	53	4	4[O], 20[N], 29[C],
GLU	286	OE2	48	4	8[P], 3[N], 26[O], 11[C],
GLU	286	CA	5	4	1[P], 4[O],
GLU	286	CG	24	4	1[C], 16[O], 1[N], 6[P],
GLU	286	CB	16	4	3[P], 1[N], 12[O],
GLU	286	N	3	4	1[P], 2[O],
GLU	286	CD	39	4	6[C], 24[O], 1[N], 8[P],
GLU	286	OE1	40	4	7[C], 7[P], 3[N], 23[O],
ASN	288	CB	3	4	1[P], 2[O],
ASN	288	CG	7	4	5[O], 1[N], 1[P],
ASN	288	CA	1	4	1[O],
ASN	288	OD1	12	4	8[O], 1[N], 3[P],
ASN	288	ND2	8	4	5[O], 1[N], 2[P],
ARG	290	CZ	4	4	1[P], 3[O],
ARG	290	NE	1	4	1[O],
ASP	293	O	4	4	3[O], 1[P],
ASP	293	C	1	4	1[O],
ASP	293	N	1	4	1[O],
GLU	295	OE1	2	4	2[O],
GLU	295	OE2	1	4	1[O],
Total = 154


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