Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: NAP_A_5(1H9A) / Model_2(1H9A/A) = [10.9]	Download	2064.88	13.80	MSSKVIVTIFGASGDLAKRKLYPSLFRLYKSGNLSKHFAVIGTARRPWSKEYFESVVVESILDLADSTEQAQEFASHFYYQSHDVNDSEHYIALRQLQAELNEKYQAEHNKLFFLSMAPQFFGTIAKHLKSENIVDGKGFERLIVEKPFGTDYATANKLNDELLATFDEEQIFRIDHYLGKEMIQSIFAVRFANLIFENVWNKDFIDNVQITFAERLGVEERGGYYDQSGALRDMVQNHTLQLLSLLAMDKPASFTKDEIRAEKIKVFKNLYHPTDEELKEHFIRGQYRSGKIDGMKYISYRSEPNVNPESTTETFTSGAFFVDSDRFRGVPFFFRTGKRLTEKGTHVNIVFKQMDSIFGEPLAPNILTIYIQPTEGFSLSLNGKQVGEEFNLAPNSLDYRTDATATGASPEPYEKLIYDVLNNNSTNFSHWDEVCASWKLIDRIEKLWAENGAPLHDYKAGSMGPQASFDLLEKFGAKWTWQPDITYRQDGRLE
Complex: NAD_A_3(1H94) / Model_5(1H94/A) = [6.4]	Download	2257.72	15.82	MSSKVIVTIFGASGDLAKRKLYPSLFRLYKSGNLSKHFAVIGTARRPWSKEYFESVVVESILDLADSTEQAQEFASHFYYQSHDVNDSEHYIALRQLQAELNEKYQAEHNKLFFLSMAPQFFGTIAKHLKSENIVDGKGFERLIVEKPFGTDYATANKLNDELLATFDEEQIFRIDHYLGKEMIQSIFAVRFANLIFENVWNKDFIDNVQITFAERLGVEERGGYYDQSGALRDMVQNHTLQLLSLLAMDKPASFTKDEIRAEKIKVFKNLYHPTDEELKEHFIRGQYRSGKIDGMKYISYRSEPNVNPESTTETFTSGAFFVDSDRFRGVPFFFRTGKRLTEKGTHVNIVFKQMDSIFGEPLAPNILTIYIQPTEGFSLSLNGKQVGEEFNLAPNSLDYRTDATATGASPEPYEKLIYDVLNNNSTNFSHWDEVCASWKLIDRIEKLWAENGAPLHDYKAGSMGPQASFDLLEKFGAKWTWQPDITYRQDGRLE
Complex: NDP_A_4(1E7Y) / Model_8(1E7Y/A) = [6.2]	Download	1204.04	15.15	MSSKVIVTIFGASGDLAKRKLYPSLFRLYKSGNLSKHFAVIGTARRPWSKEYFESVVVESILDLADSTEQAQEFASHFYYQSHDVNDSEHYIALRQLQAELNEKYQAEHNKLFFLSMAPQFFGTIAKHLKSENIVDGKGFERLIVEKPFGTDYATANKLNDELLATFDEEQIFRIDHYLGKEMIQSIFAVRFANLIFENVWNKDFIDNVQITFAERLGVEERGGYYDQSGALRDMVQNHTLQLLSLLAMDKPASFTKDEIRAEKIKVFKNLYHPTDEELKEHFIRGQYRSGKIDGMKYISYRSEPNVNPESTTETFTSGAFFVDSDRFRGVPFFFRTGKRLTEKGTHVNIVFKQMDSIFGEPLAPNILTIYIQPTEGFSLSLNGKQVGEEFNLAPNSLDYRTDATATGASPEPYEKLIYDVLNNNSTNFSHWDEVCASWKLIDRIEKLWAENGAPLHDYKAGSMGPQASFDLLEKFGAKWTWQPDITYRQDGRLE
Consensus [pKd Mean = 7.83]	-	1842 (s=458)	14 (s=1)	MSSKVIVTIFGASGDLAKRKLYPSLFRLYKSGNLSKHFAVIGTARRPWSKEYFESVVVESILDLADSTEQAQEFASHFYYQSHDVNDSEHYIALRQLQAELNEKYQAEHNKLFFLSMAPQFFGTIAKHLKSENIVDGKGFERLIVEKPFGTDYATANKLNDELLATFDEEQIFRIDHYLGKEMIQSIFAVRFANLIFENVWNKDFIDNVQITFAERLGVEERGGYYDQSGALRDMVQNHTLQLLSLLAMDKPASFTKDEIRAEKIKVFKNLYHPTDEELKEHFIRGQYRSGKIDGMKYISYRSEPNVNPESTTETFTSGAFFVDSDRFRGVPFFFRTGKRLTEKGTHVNIVFKQMDSIFGEPLAPNILTIYIQPTEGFSLSLNGKQVGEEFNLAPNSLDYRTDATATGASPEPYEKLIYDVLNNNSTNFSHWDEVCASWKLIDRIEKLWAENGAPLHDYKAGSMGPQASFDLLEKFGAKWTWQPDITYRQDGRLE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	9	CG2	5	3	4[O], 1[C],
PHE	10	CE1	5	3	3[N], 2[C],
PHE	10	CD1	9	3	5[C], 4[N],
PHE	10	CD2	5	3	2[N], 3[C],
PHE	10	CG	10	3	5[N], 5[C],
PHE	10	CE2	3	3	1[C], 2[N],
SER	13	OG	51	3	20[C], 4[P], 23[O], 4[N],
ASP	15	OD1	25	3	1[N], 16[O], 5[P], 3[C],
ASP	15	OD2	32	3	2[N], 5[P], 8[C], 17[O],
ASP	15	CG	32	3	1[N], 19[O], 5[P], 7[C],
LEU	16	CD2	42	3	3[N], 16[O], 21[C], 2[P],
LEU	16	CD1	39	3	13[O], 2[P], 21[C], 3[N],
LEU	16	CG	42	3	3[N], 16[O], 2[P], 21[C],
LYS	18	CE	9	3	8[O], 1[P],
LYS	18	NZ	7	3	1[P], 6[O],
LYS	18	CG	2	3	2[O],
LYS	18	CD	5	3	4[O], 1[P],
ARG	19	NE	3	3	1[C], 1[O], 1[N],
ARG	19	CG	3	3	1[N], 1[O], 1[C],
ARG	19	CZ	6	3	3[C], 2[O], 1[N],
ARG	19	CD	4	3	1[C], 2[O], 1[N],
LYS	20	CD	3	3	1[C], 1[O], 1[N],
LYS	20	CG	6	3	1[O], 4[C], 1[N],
LYS	20	CE	2	3	1[O], 1[C],
LEU	21	CD2	1	3	1[O],
LEU	21	CD1	13	3	4[C], 1[P], 8[O],
LEU	21	CG	6	3	4[O], 1[P], 1[C],
THR	43	OG1	15	3	6[C], 3[O], 6[N],
THR	43	CG2	13	3	7[C], 1[O], 5[N],
ARG	45	CD	56	3	2[P], 25[C], 14[O], 15[N],
ARG	45	CZ	63	3	16[O], 30[C], 2[P], 15[N],
ARG	45	NE	62	3	15[N], 28[C], 2[P], 17[O],
ARG	45	CG	58	3	26[C], 2[P], 15[O], 15[N],
ARG	46	CD	23	3	12[O], 9[C], 2[P],
ARG	46	CZ	38	3	4[P], 14[C], 18[O], 2[N],
ARG	46	NE	22	3	13[O], 7[C], 2[P],
ARG	46	CG	28	3	3[N], 12[O], 11[C], 2[P],
PRO	47	CD	6	3	2[P], 4[O],
PRO	47	CG	1	3	1[O],
TRP	48	CZ3	1	3	1[O],
TRP	48	CE3	1	3	1[O],
TRP	48	CZ2	4	3	4[O],
TRP	48	CD2	2	3	2[O],
TRP	48	NE1	7	3	2[P], 5[O],
TRP	48	CD1	7	3	2[P], 5[O],
TRP	48	CE2	3	3	3[O],
TRP	48	CG	2	3	2[O],
TYR	80	CE2	5	3	5[O],
TYR	80	CD2	1	3	1[O],
TYR	80	CZ	13	3	1[C], 2[P], 10[O],
TYR	80	CE1	10	3	8[O], 2[P],
SER	82	OG	1	3	1[O],
HIS	83	ND1	13	3	7[N], 6[C],
HIS	83	CE1	10	3	4[C], 6[N],
HIS	83	CG	11	3	6[N], 5[C],
HIS	83	CD2	12	3	5[N], 7[C],
HIS	83	NE2	10	3	5[N], 5[C],
ASP	84	OD1	32	3	15[N], 15[C], 2[O],
ASP	84	OD2	25	3	11[N], 13[C], 1[O],
ASP	84	CG	28	3	13[N], 1[O], 14[C],
VAL	85	CG1	37	3	4[O], 18[C], 15[N],
VAL	85	CG2	35	3	2[O], 18[C], 15[N],
ASN	86	CG	17	3	9[C], 8[N],
ASN	86	OD1	15	3	8[C], 7[N],
ASN	86	ND2	19	3	10[C], 9[N],
HIS	90	ND1	1	3	1[N],
TYR	91	CZ	3	3	1[C], 2[N],
TYR	91	CE1	1	3	1[N],
PHE	114	CZ	21	3	11[C], 9[O], 1[N],
PHE	114	CE2	16	3	7[O], 7[C], 1[P], 1[N],
PHE	114	CE1	5	3	2[O], 3[C],
PHE	114	CD2	6	3	3[O], 3[C],
SER	116	OG	64	3	5[P], 28[C], 28[O], 3[N],
MET	117	SD	56	3	15[N], 9[O], 2[P], 30[C],
MET	117	CE	45	3	6[O], 24[C], 15[N],
MET	117	CG	74	3	15[N], 21[O], 34[C], 4[P],
PRO	119	CG	15	3	9[C], 5[O], 1[N],
PRO	119	CD	17	3	1[N], 10[C], 6[O],
PHE	121	CD1	30	3	15[N], 15[C],
PHE	121	CE1	31	3	16[C], 15[N],
PHE	121	CD2	41	3	15[N], 23[C], 3[O],
PHE	121	CE2	46	3	25[C], 6[O], 15[N],
PHE	121	CG	34	3	2[O], 17[C], 15[N],
PHE	121	CZ	37	3	15[N], 19[C], 3[O],
PHE	122	CE1	12	3	5[O], 7[C],
PHE	122	CG	2	3	1[O], 1[C],
PHE	122	CD2	5	3	1[C], 4[O],
PHE	122	CZ	15	3	1[N], 5[O], 9[C],
PHE	122	CE2	11	3	5[O], 6[C],
PHE	122	CD1	5	3	2[C], 3[O],
ILE	125	CG1	13	3	6[N], 7[C],
ILE	125	CD1	17	3	9[C], 8[N],
VAL	145	CG1	1	3	1[O],
GLU	146	OE2	37	3	11[O], 22[C], 4[N],
GLU	146	OE1	36	3	3[N], 11[O], 21[C], 1[P],
GLU	146	CD	38	3	22[C], 1[P], 12[O], 3[N],
GLU	146	CG	41	3	4[N], 2[P], 22[C], 13[O],
LYS	147	NZ	34	3	9[O], 21[C], 4[N],
LYS	147	CG	28	3	7[O], 18[C], 3[N],
LYS	147	CD	28	3	3[N], 18[C], 7[O],
LYS	147	CE	31	3	3[N], 8[O], 20[C],
PRO	148	CD	23	3	14[C], 6[O], 3[N],
PRO	148	CG	12	3	4[O], 6[C], 2[N],
ILE	175	CG2	10	3	2[N], 7[C], 1[O],
ILE	175	CG1	3	3	2[C], 1[O],
HIS	177	ND1	6	3	6[C],
HIS	177	CG	5	3	5[C],
HIS	177	NE2	3	3	3[C],
HIS	177	CE1	6	3	6[C],
HIS	177	CD2	3	3	3[C],
ARG	222	NE	5	3	3[C], 1[O], 1[N],
ARG	222	CG	3	3	1[N], 1[C], 1[O],
ARG	222	CD	4	3	1[O], 2[C], 1[N],
ARG	222	CZ	9	3	6[C], 1[O], 2[N],
TYR	225	CE2	5	3	1[N], 3[C], 1[O],
TYR	225	CD2	4	3	1[O], 2[C], 1[N],
TYR	225	CG	4	3	1[N], 1[O], 2[C],
TYR	225	CD1	5	3	3[C], 1[O], 1[N],
TYR	225	CE1	6	3	1[O], 4[C], 1[N],
TYR	225	CZ	6	3	1[N], 1[O], 4[C],
SER	229	OG	2	3	1[N], 1[O],
ASP	234	OD1	5	3	1[O], 3[C], 1[N],
ASP	234	CG	3	3	1[O], 1[C], 1[N],
ASP	234	OD2	2	3	1[O], 1[C],
ASN	238	CG	1	3	1[O],
ASN	238	ND2	3	3	1[O], 2[C],
HIS	239	CE1	3	3	2[C], 1[O],
HIS	239	NE2	5	3	4[C], 1[O],
TYR	414	CD2	8	3	1[O], 7[C],
TYR	414	CE2	17	3	3[O], 11[C], 3[N],
TYR	414	CD1	3	3	3[C],
TYR	414	CE1	16	3	2[N], 3[O], 11[C],
TYR	414	CZ	19	3	3[O], 13[C], 3[N],
Total = 133


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