Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: YDR_A_8(3QT9) / Model_5(3QT9/A) = [6.6]	Download	468.81	-3.27	MAYKDIPKSVQKFMEDITQKCGDIHADWAKNFTAAFANTLLTTVKKQNDGTTFLLTGDIPAMWLRDSTAQVRPYLVIAKEDEELADMISGLVKKQFFYINIDPYANAFNEEANGAGHQTDHTKMNDWIWERKYEIDSLCYPIQLAYLLYKNTGKTDQFNQSFIEGIKKILDVFKTEQDHEHSPYTFVRDTTRKEDTLINDGRGAKTAFTGMTWSGFRPSDDTCRYGYLVPSNMFAVVVLGYVEEIFQTILDDKEIVQQTQKLKKEIQEGIQNHGRTVNQKGQTIYAYEVDGMGNATVMDDSNVPNLIAAPYLGYCSEQEEDYLQTRRTLLSKENPYFYEGKYAKGIGSSHTPEKYVWPIALAMEGMTTSDKSEKERILNLLVATDAGTHLMHEGFDVNNPENYTREWFSWANMMFCELVMDYFDIRVEK
Complex: DMJ_A_10(3QRY) / Model_19(3QRY/A) = [4.2]	Download	219.76	4.20	MAYKDIPKSVQKFMEDITQKCGDIHADWAKNFTAAFANTLLTTVKKQNDGTTFLLTGDIPAMWLRDSTAQVRPYLVIAKEDEELADMISGLVKKQFFYINIDPYANAFNEEANGAGHQTDHTKMNDWIWERKYEIDSLCYPIQLAYLLYKNTGKTDQFNQSFIEGIKKILDVFKTEQDHEHSPYTFVRDTTRKEDTLINDGRGAKTAFTGMTWSGFRPSDDTCRYGYLVPSNMFAVVVLGYVEEIFQTILDDKEIVQQTQKLKKEIQEGIQNHGRTVNQKGQTIYAYEVDGMGNATVMDDSNVPNLIAAPYLGYCSEQEEDYLQTRRTLLSKENPYFYEGKYAKGIGSSHTPEKYVWPIALAMEGMTTSDKSEKERILNLLVATDAGTHLMHEGFDVNNPENYTREWFSWANMMFCELVMDYFDIRVEK
Complex: MAN_A_2(5M7I) / Model_6(5M7I/A) = [4.2]	Download	310.32	4.20	MAYKDIPKSVQKFMEDITQKCGDIHADWAKNFTAAFANTLLTTVKKQNDGTTFLLTGDIPAMWLRDSTAQVRPYLVIAKEDEELADMISGLVKKQFFYINIDPYANAFNEEANGAGHQTDHTKMNDWIWERKYEIDSLCYPIQLAYLLYKNTGKTDQFNQSFIEGIKKILDVFKTEQDHEHSPYTFVRDTTRKEDTLINDGRGAKTAFTGMTWSGFRPSDDTCRYGYLVPSNMFAVVVLGYVEEIFQTILDDKEIVQQTQKLKKEIQEGIQNHGRTVNQKGQTIYAYEVDGMGNATVMDDSNVPNLIAAPYLGYCSEQEEDYLQTRRTLLSKENPYFYEGKYAKGIGSSHTPEKYVWPIALAMEGMTTSDKSEKERILNLLVATDAGTHLMHEGFDVNNPENYTREWFSWANMMFCELVMDYFDIRVEK
Complex: EDO_A_9(3ON6) / Model_9(3ON6/A) = [3.6]	Download	203.12	4.20	MAYKDIPKSVQKFMEDITQKCGDIHADWAKNFTAAFANTLLTTVKKQNDGTTFLLTGDIPAMWLRDSTAQVRPYLVIAKEDEELADMISGLVKKQFFYINIDPYANAFNEEANGAGHQTDHTKMNDWIWERKYEIDSLCYPIQLAYLLYKNTGKTDQFNQSFIEGIKKILDVFKTEQDHEHSPYTFVRDTTRKEDTLINDGRGAKTAFTGMTWSGFRPSDDTCRYGYLVPSNMFAVVVLGYVEEIFQTILDDKEIVQQTQKLKKEIQEGIQNHGRTVNQKGQTIYAYEVDGMGNATVMDDSNVPNLIAAPYLGYCSEQEEDYLQTRRTLLSKENPYFYEGKYAKGIGSSHTPEKYVWPIALAMEGMTTSDKSEKERILNLLVATDAGTHLMHEGFDVNNPENYTREWFSWANMMFCELVMDYFDIRVEK
Complex: BMA_A_3(5M7I) / Model_6(5M7I/A) = [3.6]	Download	503.94	-3.27	MAYKDIPKSVQKFMEDITQKCGDIHADWAKNFTAAFANTLLTTVKKQNDGTTFLLTGDIPAMWLRDSTAQVRPYLVIAKEDEELADMISGLVKKQFFYINIDPYANAFNEEANGAGHQTDHTKMNDWIWERKYEIDSLCYPIQLAYLLYKNTGKTDQFNQSFIEGIKKILDVFKTEQDHEHSPYTFVRDTTRKEDTLINDGRGAKTAFTGMTWSGFRPSDDTCRYGYLVPSNMFAVVVLGYVEEIFQTILDDKEIVQQTQKLKKEIQEGIQNHGRTVNQKGQTIYAYEVDGMGNATVMDDSNVPNLIAAPYLGYCSEQEEDYLQTRRTLLSKENPYFYEGKYAKGIGSSHTPEKYVWPIALAMEGMTTSDKSEKERILNLLVATDAGTHLMHEGFDVNNPENYTREWFSWANMMFCELVMDYFDIRVEK
Consensus [pKd Mean = 4.44]	-	341 (s=124)	1 (s=3)	MAYKDIPKSVQKFMEDITQKCGDIHADWAKNFTAAFANTLLTTVKKQNDGTTFLLTGDIPAMWLRDSTAQVRPYLVIAKEDEELADMISGLVKKQFFYINIDPYANAFNEEANGAGHQTDHTKMNDWIWERKYEIDSLCYPIQLAYLLYKNTGKTDQFNQSFIEGIKKILDVFKTEQDHEHSPYTFVRDTTRKEDTLINDGRGAKTAFTGMTWSGFRPSDDTCRYGYLVPSNMFAVVVLGYVEEIFQTILDDKEIVQQTQKLKKEIQEGIQNHGRTVNQKGQTIYAYEVDGMGNATVMDDSNVPNLIAAPYLGYCSEQEEDYLQTRRTLLSKENPYFYEGKYAKGIGSSHTPEKYVWPIALAMEGMTTSDKSEKERILNLLVATDAGTHLMHEGFDVNNPENYTREWFSWANMMFCELVMDYFDIRVEK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	56	CG2	35	5	1[S], 1[N], 20[C], 13[O],
THR	56	OG1	26	5	10[O], 15[C], 1[N],
ASP	58	OD2	7	5	3[O], 3[C], 1[N],
ASP	58	CG	3	5	3[O],
ASP	58	OD1	8	5	5[C], 3[O],
ILE	59	CG1	40	5	26[C], 12[O], 1[S], 1[N],
ILE	59	CG2	33	5	1[N], 1[S], 12[O], 19[C],
ILE	59	CD1	58	5	1[S], 1[N], 24[O], 32[C],
TRP	63	NE1	52	5	22[O], 28[C], 1[N], 1[S],
TRP	63	CG	43	5	1[N], 1[S], 17[O], 24[C],
TRP	63	CZ3	40	5	1[N], 1[S], 12[O], 26[C],
TRP	63	CE2	52	5	22[O], 28[C], 1[S], 1[N],
TRP	63	CD2	45	5	26[C], 17[O], 1[N], 1[S],
TRP	63	CE3	38	5	1[S], 1[N], 12[O], 24[C],
TRP	63	CZ2	59	5	1[N], 1[S], 32[C], 25[O],
TRP	63	CD1	46	5	18[O], 26[C], 1[S], 1[N],
ARG	65	CG	30	5	17[C], 13[O],
ARG	65	CD	36	5	19[C], 16[O], 1[N],
ARG	65	CZ	40	5	21[C], 17[O], 1[N], 1[S],
ARG	65	NE	39	5	20[C], 17[O], 1[N], 1[S],
ASP	66	OD1	41	5	22[C], 17[O], 1[N], 1[S],
ASP	66	OD2	41	5	1[S], 1[N], 17[O], 22[C],
ASP	66	CG	40	5	21[C], 17[O], 1[S], 1[N],
GLN	70	CD	4	5	4[O],
GLN	70	OE1	6	5	3[O], 3[C],
GLN	70	NE2	3	5	2[O], 1[C],
ASN	106	OD1	5	5	3[O], 2[C],
ASN	106	CG	16	5	6[O], 10[C],
ASN	106	ND2	41	5	13[O], 26[C], 1[N], 1[S],
HIS	117	CE1	23	5	10[O], 12[C], 1[S],
HIS	117	CG	21	5	12[C], 9[O],
HIS	117	CD2	21	5	9[O], 12[C],
HIS	117	ND1	23	5	1[S], 10[O], 12[C],
HIS	117	NE2	22	5	10[O], 12[C],
GLN	118	CD	4	5	2[O], 2[C],
GLN	118	CG	6	5	2[O], 4[C],
GLN	118	NE2	4	5	2[O], 2[C],
ASP	120	OD2	3	5	2[O], 1[C],
ASP	120	OD1	3	5	2[O], 1[C],
ASP	120	CG	2	5	2[O],
TRP	129	NE1	17	5	13[C], 4[O],
TRP	129	CZ2	1	5	1[O],
TRP	129	CG	1	5	1[O],
TRP	129	CE2	6	5	5[C], 1[O],
TRP	129	CD1	13	5	3[O], 10[C],
TRP	129	CD2	1	5	1[O],
GLU	130	OE2	45	5	1[N], 1[S], 28[C], 15[O],
GLU	130	CG	15	5	5[O], 10[C],
GLU	130	CD	26	5	9[O], 16[C], 1[S],
GLU	130	OE1	26	5	14[C], 11[O], 1[S],
LYS	132	CE	23	5	1[S], 10[O], 12[C],
LYS	132	CG	11	5	6[C], 5[O],
LYS	132	CD	21	5	8[O], 12[C], 1[S],
LYS	132	NZ	24	5	1[S], 10[O], 13[C],
GLU	134	OE2	23	5	14[C], 8[O], 1[S],
GLU	134	CD	17	5	7[O], 9[C], 1[S],
GLU	134	OE1	29	5	17[C], 11[O], 1[S],
GLU	134	CG	3	5	3[O],
ASP	136	OD2	7	5	2[C], 5[O],
ASP	136	OD1	6	5	1[C], 5[O],
ASP	136	CG	5	5	5[O],
SER	137	OG	3	5	3[O],
TYR	140	CE2	2	5	2[O],
TYR	140	CE1	2	5	2[O],
TYR	140	CZ	1	5	1[O],
PHE	186	CE1	2	5	2[O],
PHE	186	CE2	2	5	2[O],
PHE	186	CZ	3	5	1[C], 2[O],
ARG	188	CZ	19	5	10[C], 9[O],
ARG	188	CG	3	5	2[O], 1[C],
ARG	188	NE	14	5	6[O], 8[C],
ARG	188	CD	11	5	6[C], 5[O],
THR	191	OG1	12	5	6[C], 6[O],
ARG	192	CG	2	5	2[O],
ARG	192	CZ	15	5	7[O], 8[C],
ARG	192	NE	11	5	6[O], 5[C],
ARG	192	CD	5	5	2[C], 3[O],
GLU	194	OE1	2	5	2[O],
ASP	195	CG	19	5	10[C], 9[O],
ASP	195	OD1	23	5	1[S], 12[C], 10[O],
ASP	195	OD2	19	5	9[O], 10[C],
PHE	216	CG	2	5	2[O],
PHE	216	CD1	2	5	2[O],
PHE	216	CE2	2	5	2[O],
PHE	216	CD2	2	5	2[O],
PHE	216	CZ	2	5	2[O],
PHE	216	CE1	2	5	2[O],
PRO	218	CG	10	5	6[O], 4[C],
PRO	218	CD	4	5	2[C], 2[O],
SER	219	OG	19	5	1[S], 9[O], 9[C],
ASP	220	OD2	59	5	1[N], 1[S], 25[O], 32[C],
ASP	220	OD1	59	5	25[O], 32[C], 1[N], 1[S],
ASP	220	CG	60	5	32[C], 26[O], 1[S], 1[N],
ASP	221	OD2	9	5	1[S], 6[O], 2[C],
ASP	221	OD1	30	5	1[S], 10[O], 19[C],
ASP	221	CG	17	5	9[C], 7[O], 1[S],
ASP	300	OD2	9	5	5[O], 4[C],
ASP	300	OD1	4	5	2[O], 2[C],
ASP	300	CG	2	5	2[O],
SER	301	OG	10	5	4[C], 6[O],
ASN	302	OD1	39	5	1[S], 1[N], 21[C], 16[O],
ASN	302	ND2	32	5	1[S], 1[N], 16[C], 14[O],
ASN	302	CG	30	5	1[N], 1[S], 15[C], 13[O],
PRO	304	CD	1	5	1[O],
SER	348	OG	9	5	5[O], 4[C],
HIS	350	ND1	49	5	28[C], 19[O], 1[S], 1[N],
HIS	350	CD2	51	5	20[O], 29[C], 1[S], 1[N],
HIS	350	NE2	60	5	1[S], 1[N], 26[O], 32[C],
HIS	350	CG	48	5	18[O], 28[C], 1[N], 1[S],
HIS	350	CE1	54	5	1[S], 1[N], 22[O], 30[C],
THR	351	CG2	5	5	3[O], 2[C],
TRP	357	NE1	6	5	2[C], 4[O],
TRP	357	CZ2	26	5	1[S], 1[N], 10[O], 14[C],
TRP	357	CE2	16	5	1[N], 9[C], 6[O],
TRP	357	CZ3	38	5	1[N], 1[S], 19[C], 17[O],
TRP	357	CE3	22	5	12[C], 9[O], 1[N],
TRP	357	CD2	14	5	6[O], 8[C],
TRP	357	CD1	4	5	4[O],
TRP	357	CG	4	5	4[O],
ILE	359	CG2	3	5	3[O],
ILE	359	CG1	3	5	3[O],
ILE	359	CD1	21	5	10[C], 11[O],
GLU	393	OE1	40	5	17[O], 21[C], 1[S], 1[N],
GLU	393	OE2	32	5	1[N], 1[S], 15[C], 15[O],
GLU	393	CD	39	5	16[O], 21[C], 1[N], 1[S],
GLU	393	CG	29	5	16[C], 11[O], 1[N], 1[S],
ARG	405	CD	40	5	1[N], 1[S], 24[C], 14[O],
ARG	405	CZ	44	5	1[N], 1[S], 24[C], 18[O],
ARG	405	CG	28	5	1[N], 1[S], 13[C], 13[O],
ARG	405	NE	41	5	1[S], 1[N], 23[C], 16[O],
PHE	408	CD1	37	5	20[C], 16[O], 1[N],
PHE	408	CG	32	5	1[N], 19[C], 12[O],
PHE	408	CE1	41	5	17[O], 22[C], 1[S], 1[N],
PHE	408	CD2	36	5	15[O], 20[C], 1[N],
PHE	408	CZ	41	5	22[C], 17[O], 1[S], 1[N],
PHE	408	CE2	38	5	17[O], 20[C], 1[N],
TRP	410	CZ2	23	5	12[O], 11[C],
TRP	410	CZ3	39	5	20[C], 17[O], 1[S], 1[N],
TRP	410	NE1	10	5	7[O], 3[C],
TRP	410	CE2	22	5	10[C], 12[O],
TRP	410	CD1	8	5	1[C], 7[O],
TRP	410	CE3	38	5	20[C], 17[O], 1[N],
TRP	410	CD2	35	5	1[N], 16[O], 18[C],
TRP	410	CG	26	5	12[O], 14[C],
Total = 144


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