Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C8_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 C8_S1
Complex: NDP_A_3(3D3F) / Model_4(3D3F/A) = [11.5]	Download	1051.87	30.31	MNTYQLNNGVEIPVLGFGTFKAKDGEEAYRAVLEALKAGYRHIDTAAIYQNEESVGQAIKDSGVPREEMFVTTKLWNSQQTYEQTRQALEKSIEKLGLDYLDLYLIHWPNPKPLRENDAWKTRNAEVWRAMEDLYQEGKIRAIGVSNFLPHHLDALLETATIVPAVNQVRLAPGVYQDQVVAYCREKGILLEAWGPFGQGELFDSKQVQEIAANHGKSVAQIALAWSLAEGFLPLPKSVTTSRIQANLDCFGIELSHEERETLKTIAVQSGAPRVDDVDF
Complex: NAP_B_2(1A80) / Model_120(1A80/A) = [11.2]	Download	1322.02	27.37	MNTYQLNNGVEIPVLGFGTFKAKDGEEAYRAVLEALKAGYRHIDTAAIYQNEESVGQAIKDSGVPREEMFVTTKLWNSQQTYEQTRQALEKSIEKLGLDYLDLYLIHWPNPKPLRENDAWKTRNAEVWRAMEDLYQEGKIRAIGVSNFLPHHLDALLETATIVPAVNQVRLAPGVYQDQVVAYCREKGILLEAWGPFGQGELFDSKQVQEIAANHGKSVAQIALAWSLAEGFLPLPKSVTTSRIQANLDCFGIELSHEERETLKTIAVQSGAPRVDDVDF
Complex: NAD_C_3(1M9H) / Model_18(1M9H/A) = [9.0]	Download	1375.61	29.91	MNTYQLNNGVEIPVLGFGTFKAKDGEEAYRAVLEALKAGYRHIDTAAIYQNEESVGQAIKDSGVPREEMFVTTKLWNSQQTYEQTRQALEKSIEKLGLDYLDLYLIHWPNPKPLRENDAWKTRNAEVWRAMEDLYQEGKIRAIGVSNFLPHHLDALLETATIVPAVNQVRLAPGVYQDQVVAYCREKGILLEAWGPFGQGELFDSKQVQEIAANHGKSVAQIALAWSLAEGFLPLPKSVTTSRIQANLDCFGIELSHEERETLKTIAVQSGAPRVDDVDF
Complex: C2U_A_7(3CV7) / Model_43(3CV7/A) = [3.5]	Download	921.95	33.24	MNTYQLNNGVEIPVLGFGTFKAKDGEEAYRAVLEALKAGYRHIDTAAIYQNEESVGQAIKDSGVPREEMFVTTKLWNSQQTYEQTRQALEKSIEKLGLDYLDLYLIHWPNPKPLRENDAWKTRNAEVWRAMEDLYQEGKIRAIGVSNFLPHHLDALLETATIVPAVNQVRLAPGVYQDQVVAYCREKGILLEAWGPFGQGELFDSKQVQEIAANHGKSVAQIALAWSLAEGFLPLPKSVTTSRIQANLDCFGIELSHEERETLKTIAVQSGAPRVDDVDF
Consensus [pKd Mean = 8.80]	-	1167 (s=187)	30 (s=2)	MNTYQLNNGVEIPVLGFGTFKAKDGEEAYRAVLEALKAGYRHIDTAAIYQNEESVGQAIKDSGVPREEMFVTTKLWNSQQTYEQTRQALEKSIEKLGLDYLDLYLIHWPNPKPLRENDAWKTRNAEVWRAMEDLYQEGKIRAIGVSNFLPHHLDALLETATIVPAVNQVRLAPGVYQDQVVAYCREKGILLEAWGPFGQGELFDSKQVQEIAANHGKSVAQIALAWSLAEGFLPLPKSVTTSRIQANLDCFGIELSHEERETLKTIAVQSGAPRVDDVDF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	17	CD2	7	4	1[C], 6[O],
PHE	17	CE2	6	4	6[O],
PHE	17	CZ	5	4	5[O],
PHE	17	CE1	8	4	2[C], 6[O],
PHE	17	CD1	4	4	3[O], 1[C],
PHE	17	CG	7	4	1[C], 6[O],
THR	19	OG1	17	4	11[C], 6[O],
THR	19	CG2	13	4	6[O], 7[C],
PHE	20	CD2	79	4	43[C], 28[O], 5[P], 3[N],
PHE	20	CE1	67	4	22[O], 38[C], 3[P], 4[N],
PHE	20	CE2	70	4	3[N], 39[C], 24[O], 4[P],
PHE	20	CD1	74	4	5[N], 41[C], 4[P], 24[O],
PHE	20	CG	75	4	5[N], 41[C], 26[O], 3[P],
PHE	20	CZ	66	4	3[P], 37[C], 22[O], 4[N],
LYS	21	CE	13	4	9[O], 1[C], 2[P],
LYS	21	CG	46	4	1[N], 23[C], 3[P], 19[O],
LYS	21	NZ	10	4	6[O], 3[C], 1[P],
LYS	21	CD	20	4	2[P], 8[C], 10[O],
GLU	27	CD	1	4	1[O],
GLU	27	OE1	1	4	1[O],
GLU	27	CG	1	4	1[O],
GLU	27	OE2	1	4	1[O],
HIS	42	NE2	1	4	1[O],
ILE	43	CG2	3	4	3[O],
ASP	44	OD1	50	4	6[N], 30[C], 14[O],
ASP	44	CG	44	4	9[O], 29[C], 6[N],
ASP	44	OD2	44	4	6[N], 11[O], 27[C],
THR	45	OG1	5	4	1[C], 4[O],
THR	45	CG2	3	4	3[O],
ILE	48	CG1	12	4	3[O], 9[C],
ILE	48	CG2	19	4	13[C], 6[O],
ILE	48	CD1	10	4	9[C], 1[O],
TYR	49	CE1	65	4	40[C], 1[P], 18[O], 6[N],
TYR	49	CZ	69	4	41[C], 1[P], 21[O], 6[N],
TYR	49	CD2	47	4	32[C], 11[O], 4[N],
TYR	49	CD1	53	4	5[N], 12[O], 36[C],
TYR	49	CG	42	4	8[O], 31[C], 3[N],
TYR	49	CE2	60	4	17[O], 37[C], 6[N],
GLN	50	NE2	2	4	2[C],
GLN	50	CD	1	4	1[C],
GLN	50	CG	2	4	2[C],
GLN	50	OE1	1	4	1[C],
ASN	51	OD1	2	4	2[O],
THR	72	CG2	3	4	2[O], 1[N],
LYS	74	CG	26	4	7[O], 13[C], 6[N],
LYS	74	CE	50	4	6[N], 32[C], 12[O],
LYS	74	NZ	53	4	33[C], 14[O], 6[N],
LYS	74	CD	40	4	8[O], 26[C], 6[N],
TRP	76	CD2	11	4	2[O], 9[C],
TRP	76	CE2	10	4	1[O], 9[C],
TRP	76	CZ2	11	4	2[O], 9[C],
TRP	76	NE1	6	4	1[O], 5[C],
TRP	76	CZ3	19	4	12[C], 6[O], 1[N],
TRP	76	CG	5	4	5[C],
TRP	76	CE3	15	4	6[O], 9[C],
TRP	76	CD1	3	4	3[C],
ASN	77	OD1	5	4	3[C], 2[O],
ASN	77	ND2	4	4	3[C], 1[O],
ASN	77	CG	4	4	1[O], 3[C],
LEU	105	CG	3	4	3[N],
LEU	105	CD1	14	4	2[O], 9[C], 3[N],
LEU	105	CD2	1	4	1[N],
HIS	107	CE1	47	4	6[N], 33[C], 8[O],
HIS	107	CD2	39	4	27[C], 6[O], 6[N],
HIS	107	CG	30	4	21[C], 6[O], 3[N],
HIS	107	NE2	47	4	6[N], 8[O], 33[C],
HIS	107	ND1	34	4	6[N], 6[O], 22[C],
TRP	108	CD2	23	4	3[N], 14[C], 6[O],
TRP	108	CD1	26	4	6[O], 17[C], 3[N],
TRP	108	CE2	32	4	23[C], 6[O], 3[N],
TRP	108	CG	18	4	3[N], 5[O], 10[C],
TRP	108	CZ2	34	4	4[N], 6[O], 24[C],
TRP	108	NE1	32	4	3[N], 6[O], 23[C],
TRP	108	CZ3	20	4	3[N], 5[O], 12[C],
TRP	108	CE3	15	4	3[N], 5[O], 7[C],
LYS	112	CD	5	4	5[C],
LYS	112	NZ	7	4	7[C],
LYS	112	CE	9	4	1[O], 8[C],
LYS	112	CG	4	4	4[C],
TRP	120	CZ3	4	4	1[O], 3[C],
TRP	120	CD2	1	4	1[C],
TRP	120	CZ2	5	4	1[O], 4[C],
TRP	120	CE2	2	4	2[C],
TRP	120	CE3	1	4	1[C],
TRP	120	NE1	1	4	1[C],
SER	146	OG	34	4	6[N], 6[O], 22[C],
ASN	147	OD1	29	4	6[N], 6[O], 17[C],
ASN	147	ND2	34	4	22[C], 6[O], 6[N],
ASN	147	CG	27	4	4[N], 6[O], 17[C],
ASN	167	OD1	1	4	1[N],
GLN	168	CG	42	4	6[N], 27[C], 9[O],
GLN	168	CD	49	4	6[N], 33[C], 10[O],
GLN	168	OE1	54	4	15[O], 33[C], 6[N],
GLN	168	NE2	47	4	6[N], 30[C], 11[O],
VAL	169	CG1	5	4	1[C], 1[O], 3[N],
ARG	170	NE	13	4	5[O], 8[C],
ARG	170	CD	5	4	5[C],
ARG	170	CZ	3	4	2[C], 1[O],
ARG	170	CG	14	4	11[C], 3[O],
GLU	192	OE1	12	4	3[O], 7[C], 2[N],
GLU	192	CD	5	4	1[C], 2[O], 2[N],
GLU	192	OE2	5	4	2[C], 2[O], 1[N],
GLU	192	CG	2	4	1[C], 1[O],
TRP	194	CZ2	41	4	6[N], 24[C], 11[O],
TRP	194	CD1	59	4	6[N], 17[O], 36[C],
TRP	194	CD2	67	4	24[O], 34[C], 3[P], 6[N],
TRP	194	CE2	52	4	31[C], 1[P], 14[O], 6[N],
TRP	194	NE1	44	4	6[N], 28[C], 10[O],
TRP	194	CE3	72	4	6[P], 33[C], 27[O], 6[N],
TRP	194	CG	65	4	6[N], 3[P], 34[C], 22[O],
TRP	194	CZ3	65	4	33[C], 4[P], 22[O], 6[N],
PRO	196	CD	72	4	6[P], 31[C], 32[O], 3[N],
PRO	196	CG	62	4	6[P], 24[C], 28[O], 4[N],
PHE	197	CD1	73	4	15[N], 5[P], 32[C], 21[O],
PHE	197	CZ	56	4	25[C], 13[O], 3[P], 15[N],
PHE	197	CE1	66	4	18[O], 28[C], 5[P], 15[N],
PHE	197	CD2	67	4	15[N], 30[C], 4[P], 18[O],
PHE	197	CG	74	4	20[O], 33[C], 6[P], 15[N],
PHE	197	CE2	59	4	15[N], 3[P], 28[C], 13[O],
GLN	199	CD	67	4	3[N], 6[P], 30[C], 28[O],
GLN	199	NE2	77	4	6[P], 38[C], 30[O], 3[N],
GLN	199	CG	64	4	2[N], 6[P], 26[C], 30[O],
GLN	199	OE1	45	4	6[P], 16[C], 22[O], 1[N],
GLU	201	OE2	4	4	3[O], 1[C],
GLU	201	CG	3	4	3[O],
LEU	202	CD2	1	4	1[O],
PHE	203	CE2	41	4	10[N], 19[C], 10[O], 2[P],
PHE	203	CZ	43	4	10[N], 19[C], 2[P], 12[O],
PHE	203	CG	21	4	8[N], 2[O], 11[C],
PHE	203	CE1	33	4	10[N], 15[C], 1[P], 7[O],
PHE	203	CD1	22	4	8[N], 11[C], 3[O],
PHE	203	CD2	33	4	16[C], 1[P], 6[O], 10[N],
SER	218	OG	18	4	10[C], 8[N],
GLN	221	CG	7	4	4[N], 3[C],
GLN	221	CD	3	4	3[N],
GLN	221	OE1	3	4	3[N],
GLN	221	NE2	3	4	3[N],
LEU	224	CG	12	4	3[O], 3[C], 6[N],
LEU	224	CD1	19	4	4[O], 5[C], 2[P], 8[N],
LEU	224	CD2	20	4	6[N], 1[P], 9[C], 4[O],
LEU	235	CG	29	4	16[C], 12[O], 1[N],
LEU	235	CD2	25	4	1[P], 12[O], 11[C], 1[N],
LEU	235	CD1	30	4	10[O], 17[C], 3[N],
PRO	236	CG	52	4	8[N], 19[O], 21[C], 4[P],
PRO	236	CD	36	4	19[O], 10[C], 4[P], 3[N],
LYS	237	CD	88	4	8[P], 34[C], 42[O], 4[N],
LYS	237	CG	93	4	34[C], 8[P], 45[O], 6[N],
LYS	237	NZ	49	4	5[P], 16[C], 25[O], 3[N],
LYS	237	CE	66	4	2[N], 25[C], 7[P], 32[O],
SER	238	OG	64	4	15[N], 2[P], 30[C], 17[O],
VAL	239	CG1	19	4	11[O], 2[P], 6[C],
VAL	239	CG2	26	4	2[N], 2[P], 12[O], 10[C],
THR	240	CG2	11	4	2[P], 9[O],
THR	240	OG1	33	4	7[N], 2[P], 15[C], 9[O],
SER	242	OG	4	4	1[C], 1[O], 2[N],
ARG	243	NE	61	4	29[C], 2[P], 15[O], 15[N],
ARG	243	CD	58	4	15[N], 2[P], 14[O], 27[C],
ARG	243	CZ	60	4	15[N], 2[P], 15[O], 28[C],
ARG	243	CG	52	4	15[N], 2[P], 12[O], 23[C],
ILE	244	CD1	2	4	2[O],
ILE	244	CG1	9	4	2[C], 4[O], 3[N],
ASN	247	CG	43	4	15[N], 20[C], 8[O],
ASN	247	ND2	64	4	15[N], 30[C], 15[O], 4[P],
ASN	247	OD1	39	4	15[N], 5[O], 19[C],
VAL	275	CG2	4	4	1[P], 3[O],
VAL	275	CG1	3	4	3[O],
VAL	278	CG2	1	4	1[O],
VAL	278	CG1	1	4	1[O],
Total = 168


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