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: ADP_A_2(3F61) / Model_9(3F61/A) = [5.5]	Download	827.58	18.75	MIELGKKLNGRYQITGNIGSGGMANVFLAHDLILDRDVAVKVLRFDFQNDQTAIRRFQREALAATELVHPNIVSVYDVGEEDNMQYLVMEYVKGMDLKRYIQTHYPVPYETAVNIMQQILSAISLAHNHQIIHRDLKPQNVLIDNEGVVKITDFGIAIALSETSITQTNTMLGSVHYLSPEQARGSMATKQSDIYALGIILYEMLTGSVPFDGESAVTIALKHFQDDLPSIKALDPNVPQALENVILRATAKEPADRYKSAEEMSDDLSTVLSPARANEEKWQPHVMDNETKVITPLTEDAPMPDSFKSMPLPKDKPENETLPEEEEVLPDPKKKGQKKWWLILLAILAVLGIGTAVFFASGGRGEVVVPDVSDLSEASARETLAKAKLEVATKTEEIADDKIEEGNVVKTDPAAGTTVKQKREVTLYISSGTKKIKLDDYSGKSYEDAEASLKELGFSADLIQKEEEFSSEVESGMIISQSPSEDTEVDPKTDTITFTVSKGPETVTLSSHVGENYETVRNWLVTQGFNINNISATYDYSDTVPSGSIISQDPASGEVVAEETYINFVVSQGTEPKLNDISGYTKSEAQSYLASVGAEYIGHETSEYSNTVDKDKVIRTVPGAGTTITKGMVVNVIYSKGPDPASSSSEKDSSDSSSSSSSSSSTSNSSKEESSSSTSSSASTSESSK
Complex: ACP_A_2(1O6Y) / Model_2(1O6Y/A) = [5.5]	Download	1076.88	21.62	MIELGKKLNGRYQITGNIGSGGMANVFLAHDLILDRDVAVKVLRFDFQNDQTAIRRFQREALAATELVHPNIVSVYDVGEEDNMQYLVMEYVKGMDLKRYIQTHYPVPYETAVNIMQQILSAISLAHNHQIIHRDLKPQNVLIDNEGVVKITDFGIAIALSETSITQTNTMLGSVHYLSPEQARGSMATKQSDIYALGIILYEMLTGSVPFDGESAVTIALKHFQDDLPSIKALDPNVPQALENVILRATAKEPADRYKSAEEMSDDLSTVLSPARANEEKWQPHVMDNETKVITPLTEDAPMPDSFKSMPLPKDKPENETLPEEEEVLPDPKKKGQKKWWLILLAILAVLGIGTAVFFASGGRGEVVVPDVSDLSEASARETLAKAKLEVATKTEEIADDKIEEGNVVKTDPAAGTTVKQKREVTLYISSGTKKIKLDDYSGKSYEDAEASLKELGFSADLIQKEEEFSSEVESGMIISQSPSEDTEVDPKTDTITFTVSKGPETVTLSSHVGENYETVRNWLVTQGFNINNISATYDYSDTVPSGSIISQDPASGEVVAEETYINFVVSQGTEPKLNDISGYTKSEAQSYLASVGAEYIGHETSEYSNTVDKDKVIRTVPGAGTTITKGMVVNVIYSKGPDPASSSSEKDSSDSSSSSSSSSSTSNSSKEESSSSTSSSASTSESSK
Complex: AGS_A_2(3ORK) / Model_5(3ORK/A) = [5.0]	Download	818.12	17.93	MIELGKKLNGRYQITGNIGSGGMANVFLAHDLILDRDVAVKVLRFDFQNDQTAIRRFQREALAATELVHPNIVSVYDVGEEDNMQYLVMEYVKGMDLKRYIQTHYPVPYETAVNIMQQILSAISLAHNHQIIHRDLKPQNVLIDNEGVVKITDFGIAIALSETSITQTNTMLGSVHYLSPEQARGSMATKQSDIYALGIILYEMLTGSVPFDGESAVTIALKHFQDDLPSIKALDPNVPQALENVILRATAKEPADRYKSAEEMSDDLSTVLSPARANEEKWQPHVMDNETKVITPLTEDAPMPDSFKSMPLPKDKPENETLPEEEEVLPDPKKKGQKKWWLILLAILAVLGIGTAVFFASGGRGEVVVPDVSDLSEASARETLAKAKLEVATKTEEIADDKIEEGNVVKTDPAAGTTVKQKREVTLYISSGTKKIKLDDYSGKSYEDAEASLKELGFSADLIQKEEEFSSEVESGMIISQSPSEDTEVDPKTDTITFTVSKGPETVTLSSHVGENYETVRNWLVTQGFNINNISATYDYSDTVPSGSIISQDPASGEVVAEETYINFVVSQGTEPKLNDISGYTKSEAQSYLASVGAEYIGHETSEYSNTVDKDKVIRTVPGAGTTITKGMVVNVIYSKGPDPASSSSEKDSSDSSSSSSSSSSTSNSSKEESSSSTSSSASTSESSK
Consensus [pKd Mean = 5.33]	-	907 (s=119)	19 (s=1)	MIELGKKLNGRYQITGNIGSGGMANVFLAHDLILDRDVAVKVLRFDFQNDQTAIRRFQREALAATELVHPNIVSVYDVGEEDNMQYLVMEYVKGMDLKRYIQTHYPVPYETAVNIMQQILSAISLAHNHQIIHRDLKPQNVLIDNEGVVKITDFGIAIALSETSITQTNTMLGSVHYLSPEQARGSMATKQSDIYALGIILYEMLTGSVPFDGESAVTIALKHFQDDLPSIKALDPNVPQALENVILRATAKEPADRYKSAEEMSDDLSTVLSPARANEEKWQPHVMDNETKVITPLTEDAPMPDSFKSMPLPKDKPENETLPEEEEVLPDPKKKGQKKWWLILLAILAVLGIGTAVFFASGGRGEVVVPDVSDLSEASARETLAKAKLEVATKTEEIADDKIEEGNVVKTDPAAGTTVKQKREVTLYISSGTKKIKLDDYSGKSYEDAEASLKELGFSADLIQKEEEFSSEVESGMIISQSPSEDTEVDPKTDTITFTVSKGPETVTLSSHVGENYETVRNWLVTQGFNINNISATYDYSDTVPSGSIISQDPASGEVVAEETYINFVVSQGTEPKLNDISGYTKSEAQSYLASVGAEYIGHETSEYSNTVDKDKVIRTVPGAGTTITKGMVVNVIYSKGPDPASSSSEKDSSDSSSSSSSSSSTSNSSKEESSSSTSSSASTSESSK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	17	OD1	15	3	9[C], 6[O],
ASN	17	ND2	2	3	2[O],
ASN	17	CG	3	3	3[O],
ILE	18	CD1	44	3	23[C], 15[N], 6[O],
ILE	18	CG2	57	3	30[C], 15[N], 12[O],
ILE	18	CG1	45	3	15[N], 24[C], 6[O],
SER	20	OG	33	3	3[P], 13[C], 17[O],
MET	23	SD	10	3	1[C], 2[P], 7[O],
MET	23	CG	16	3	11[O], 4[P], 1[C],
MET	23	CE	21	3	5[P], 1[C], 15[O],
ASN	25	CG	7	3	3[O], 3[C], 1[P],
ASN	25	OD1	11	3	6[C], 1[P], 4[O],
ASN	25	ND2	1	3	1[O],
VAL	26	CG1	67	3	15[N], 30[C], 3[P], 19[O],
VAL	26	CG2	80	3	15[N], 31[C], 7[P], 27[O],
LEU	28	CD1	7	3	4[N], 3[C],
LYS	41	CD	49	3	24[O], 12[C], 7[P], 6[N],
LYS	41	CG	43	3	19[O], 13[C], 5[P], 6[N],
LYS	41	NZ	67	3	8[P], 22[C], 8[N], 29[O],
LYS	41	CE	72	3	29[O], 26[C], 8[P], 9[N],
LEU	43	CD1	2	3	2[O],
ARG	44	NE	1	3	1[O],
ARG	44	CG	3	3	3[O],
ARG	44	CD	4	3	4[O],
PHE	47	CD2	1	3	1[O],
PHE	47	CE2	1	3	1[O],
ARG	56	CZ	5	3	1[P], 1[S], 3[O],
ARG	56	NE	1	3	1[O],
PHE	57	CZ	2	3	2[O],
PHE	57	CE1	5	3	5[O],
PHE	57	CD1	5	3	5[O],
GLU	60	OE1	19	3	14[O], 1[C], 4[P],
GLU	60	CG	2	3	2[O],
GLU	60	OE2	14	3	3[P], 2[C], 1[N], 8[O],
GLU	60	CD	10	3	1[C], 2[P], 7[O],
VAL	73	CG1	31	3	15[C], 15[N], 1[O],
VAL	73	CG2	31	3	1[O], 15[C], 15[N],
LEU	87	CD2	1	3	1[O],
MET	89	CG	28	3	13[N], 14[C], 1[O],
MET	89	SD	48	3	3[P], 18[C], 15[N], 12[O],
MET	89	CE	55	3	15[N], 24[C], 3[P], 13[O],
GLU	90	CG	11	3	5[C], 6[N],
GLU	90	OE1	5	3	1[C], 4[N],
GLU	90	OE2	3	3	3[N],
GLU	90	CD	9	3	6[N], 3[C],
TYR	91	CE2	18	3	9[C], 9[N],
TYR	91	CE1	13	3	6[N], 7[C],
TYR	91	CD1	19	3	8[C], 11[N],
TYR	91	CZ	13	3	6[N], 7[C],
TYR	91	CD2	24	3	11[C], 13[N],
TYR	91	CG	21	3	12[C], 9[N],
VAL	92	CG2	30	3	15[N], 15[C],
VAL	92	CG1	28	3	15[N], 13[C],
MET	95	CG	1	3	1[O],
ASP	96	OD1	65	3	18[O], 30[C], 3[P], 14[N],
ASP	96	CG	65	3	21[O], 11[N], 5[P], 28[C],
ASP	96	OD2	68	3	5[P], 29[C], 11[N], 23[O],
LYS	98	NZ	10	3	1[S], 2[P], 1[C], 6[O],
LYS	98	CG	7	3	6[O], 1[C],
LYS	98	CD	11	3	7[O], 1[S], 2[P], 1[C],
LYS	98	CE	6	3	4[O], 1[P], 1[S],
ARG	99	NE	32	3	10[O], 4[N], 18[C],
ARG	99	CZ	42	3	11[O], 8[N], 23[C],
ARG	99	CG	15	3	9[C], 6[O],
ARG	99	CD	22	3	8[O], 12[C], 2[N],
HIS	133	NE2	1	3	1[O],
ASP	135	OD2	16	3	4[P], 1[S], 11[O],
ASP	135	OD1	24	3	1[S], 1[C], 7[P], 15[O],
ASP	135	CG	17	3	1[S], 4[P], 12[O],
LYS	137	NZ	35	3	24[O], 3[C], 7[P], 1[S],
LYS	137	CE	33	3	23[O], 1[S], 7[P], 2[C],
LYS	137	CD	19	3	4[P], 1[S], 14[O],
LYS	137	CG	16	3	1[S], 3[P], 12[O],
GLN	139	NE2	36	3	1[S], 5[P], 9[C], 1[N], 20[O],
GLN	139	CG	41	3	23[O], 1[S], 5[P], 12[C],
GLN	139	OE1	47	3	27[O], 1[S], 12[C], 7[P],
GLN	139	CD	42	3	24[O], 1[S], 12[C], 5[P],
ASN	140	OD1	65	3	30[O], 8[P], 21[C], 1[S], 5[N],
ASN	140	CG	44	3	25[O], 1[S], 7[P], 9[C], 2[N],
ASN	140	ND2	33	3	1[S], 7[P], 2[C], 23[O],
LEU	142	CD1	63	3	17[O], 30[C], 1[P], 15[N],
LEU	142	CD2	54	3	28[C], 15[N], 11[O],
LEU	142	CG	54	3	11[O], 28[C], 15[N],
ASP	144	CG	1	3	1[N],
ASP	144	OD1	5	3	2[C], 3[N],
LYS	150	CD	2	3	2[N],
LYS	150	CG	7	3	6[N], 1[C],
THR	152	OG1	52	3	14[O], 20[C], 4[P], 14[N],
THR	152	CG2	74	3	23[O], 30[C], 6[P], 15[N],
ASP	153	CG	56	3	25[O], 17[C], 8[P], 6[N],
ASP	153	OD2	63	3	8[P], 20[C], 6[N], 29[O],
ASP	153	OD1	50	3	7[P], 15[C], 6[N], 22[O],
ILE	156	CD1	2	3	2[O],
SER	174	OG	4	3	1[S], 1[P], 2[O],
Total = 94


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