Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: NGT_A_4(5A6A) / Model_2(5A6A/A) = [5.0]	Download	298.18	24.33	MVRFTGLSPKQTQAIEVLKGHISLPDVEVAVTQSDQASISIQGEEGHYQLTYRKPHQLYRALSLLVTVLAEADKVEIEEQAAYEDLAYMVDCSRNAVLNVASAKQMIEVLALMGYSTFELYMEDTYQIEGQPYFGYFRGAYSAEELQEIEAYAQQFDMTFVPCIQTLAHLSAFVKWGVKEVQELRDVEDILLIGEEKVYDLIDGMFATLSKLKTRKVNIGMDEAHLVGLGRYLILNGVVDRSLLMCQHLERVLDIADKYGFHCQMWSDMFFKLMSADGQYDRDVKIPEETRVYLDRLKDRVTLVYWDYYQDSEEKYNRNFRNHHKISHDLAFAGGAWKWIGFTPHNHFSRLVAIEANKACRANQIKEVIVTGWGDNGGETAQFSILPSLQIWAELSYRNDLDGLSAHFKTNTGLTVEDFMQIDLANLLPDLPGNLSGINPNRYVFYQDILCPILDQHMTPEQDKPHFAQAAETLANIKEKAGNYAYLFETQAQLNAILSSKVDVGRRIRQAYQADDKESLQQIARQELPELRSQIEDFHALFSHQWLKENKVFGLDTVDIRMGGLLQRIKRAESRIEVYLAGQLDRIDELEVEILPFTDFYADKDFAATTANQWHTIATASTIYTT
Complex: NSG_B_4(5A6K) / Model_22(5A6K/B) = [5.0]	Download	297.29	30.15	MVRFTGLSPKQTQAIEVLKGHISLPDVEVAVTQSDQASISIQGEEGHYQLTYRKPHQLYRALSLLVTVLAEADKVEIEEQAAYEDLAYMVDCSRNAVLNVASAKQMIEVLALMGYSTFELYMEDTYQIEGQPYFGYFRGAYSAEELQEIEAYAQQFDMTFVPCIQTLAHLSAFVKWGVKEVQELRDVEDILLIGEEKVYDLIDGMFATLSKLKTRKVNIGMDEAHLVGLGRYLILNGVVDRSLLMCQHLERVLDIADKYGFHCQMWSDMFFKLMSADGQYDRDVKIPEETRVYLDRLKDRVTLVYWDYYQDSEEKYNRNFRNHHKISHDLAFAGGAWKWIGFTPHNHFSRLVAIEANKACRANQIKEVIVTGWGDNGGETAQFSILPSLQIWAELSYRNDLDGLSAHFKTNTGLTVEDFMQIDLANLLPDLPGNLSGINPNRYVFYQDILCPILDQHMTPEQDKPHFAQAAETLANIKEKAGNYAYLFETQAQLNAILSSKVDVGRRIRQAYQADDKESLQQIARQELPELRSQIEDFHALFSHQWLKENKVFGLDTVDIRMGGLLQRIKRAESRIEVYLAGQLDRIDELEVEILPFTDFYADKDFAATTANQWHTIATASTIYTT
Complex: NAG_A_3(5AC5) / Model_5(5AC5/A) = [4.7]	Download	253.37	24.33	MVRFTGLSPKQTQAIEVLKGHISLPDVEVAVTQSDQASISIQGEEGHYQLTYRKPHQLYRALSLLVTVLAEADKVEIEEQAAYEDLAYMVDCSRNAVLNVASAKQMIEVLALMGYSTFELYMEDTYQIEGQPYFGYFRGAYSAEELQEIEAYAQQFDMTFVPCIQTLAHLSAFVKWGVKEVQELRDVEDILLIGEEKVYDLIDGMFATLSKLKTRKVNIGMDEAHLVGLGRYLILNGVVDRSLLMCQHLERVLDIADKYGFHCQMWSDMFFKLMSADGQYDRDVKIPEETRVYLDRLKDRVTLVYWDYYQDSEEKYNRNFRNHHKISHDLAFAGGAWKWIGFTPHNHFSRLVAIEANKACRANQIKEVIVTGWGDNGGETAQFSILPSLQIWAELSYRNDLDGLSAHFKTNTGLTVEDFMQIDLANLLPDLPGNLSGINPNRYVFYQDILCPILDQHMTPEQDKPHFAQAAETLANIKEKAGNYAYLFETQAQLNAILSSKVDVGRRIRQAYQADDKESLQQIARQELPELRSQIEDFHALFSHQWLKENKVFGLDTVDIRMGGLLQRIKRAESRIEVYLAGQLDRIDELEVEILPFTDFYADKDFAATTANQWHTIATASTIYTT
Consensus [pKd Mean = 4.90]	-	282 (s=20)	26 (s=2)	MVRFTGLSPKQTQAIEVLKGHISLPDVEVAVTQSDQASISIQGEEGHYQLTYRKPHQLYRALSLLVTVLAEADKVEIEEQAAYEDLAYMVDCSRNAVLNVASAKQMIEVLALMGYSTFELYMEDTYQIEGQPYFGYFRGAYSAEELQEIEAYAQQFDMTFVPCIQTLAHLSAFVKWGVKEVQELRDVEDILLIGEEKVYDLIDGMFATLSKLKTRKVNIGMDEAHLVGLGRYLILNGVVDRSLLMCQHLERVLDIADKYGFHCQMWSDMFFKLMSADGQYDRDVKIPEETRVYLDRLKDRVTLVYWDYYQDSEEKYNRNFRNHHKISHDLAFAGGAWKWIGFTPHNHFSRLVAIEANKACRANQIKEVIVTGWGDNGGETAQFSILPSLQIWAELSYRNDLDGLSAHFKTNTGLTVEDFMQIDLANLLPDLPGNLSGINPNRYVFYQDILCPILDQHMTPEQDKPHFAQAAETLANIKEKAGNYAYLFETQAQLNAILSSKVDVGRRIRQAYQADDKESLQQIARQELPELRSQIEDFHALFSHQWLKENKVFGLDTVDIRMGGLLQRIKRAESRIEVYLAGQLDRIDELEVEILPFTDFYADKDFAATTANQWHTIATASTIYTT

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	89	CE	25	3	15[C], 6[O], 2[N], 2[S],
MET	89	SD	8	3	1[O], 7[C],
ASP	91	CG	15	3	6[O], 9[C],
ASP	91	OD1	12	3	6[O], 6[C],
ASP	91	OD2	24	3	15[C], 9[O],
ARG	94	CG	12	3	6[C], 6[O],
ARG	94	NE	31	3	12[O], 16[C], 3[N],
ARG	94	CD	18	3	11[C], 7[O],
ARG	94	CZ	41	3	3[N], 2[S], 22[C], 14[O],
TYR	121	CE1	25	3	3[N], 1[S], 15[C], 6[O],
TYR	121	CE2	25	3	3[N], 16[C], 6[O],
TYR	121	CG	13	3	1[N], 5[O], 7[C],
TYR	121	CD1	18	3	3[N], 5[O], 10[C],
TYR	121	CZ	26	3	1[S], 3[N], 7[O], 15[C],
TYR	121	CD2	18	3	3[N], 6[O], 9[C],
GLU	123	OE2	18	3	3[N], 9[C], 6[O],
GLU	123	CG	3	3	3[O],
GLU	123	OE1	3	3	3[O],
GLU	123	CD	4	3	3[O], 1[C],
GLN	165	CD	10	3	3[O], 4[C], 3[N],
GLN	165	OE1	4	3	3[C], 1[N],
GLN	165	NE2	18	3	3[N], 3[O], 12[C],
GLN	165	CG	2	3	2[O],
HIS	169	ND1	32	3	3[N], 8[O], 21[C],
HIS	169	CG	28	3	18[C], 7[O], 3[N],
HIS	169	NE2	37	3	21[C], 11[O], 3[N], 2[S],
HIS	169	CD2	35	3	20[C], 10[O], 3[N], 2[S],
HIS	169	CE1	43	3	14[O], 24[C], 2[S], 3[N],
ASN	218	ND2	3	3	3[C],
ASN	218	OD1	3	3	3[C],
ASN	218	CG	3	3	3[C],
ASP	222	CG	37	3	2[S], 3[N], 11[O], 21[C],
ASP	222	OD2	37	3	11[O], 21[C], 2[S], 3[N],
ASP	222	OD1	27	3	3[N], 2[S], 17[C], 5[O],
GLU	223	CD	43	3	14[O], 24[C], 2[S], 3[N],
GLU	223	OE2	43	3	24[C], 14[O], 3[N], 2[S],
GLU	223	OE1	43	3	2[S], 3[N], 14[O], 24[C],
GLU	223	CG	35	3	9[O], 21[C], 2[S], 3[N],
HIS	225	CE1	1	3	1[O],
HIS	225	NE2	1	3	1[O],
TRP	266	CE2	23	3	4[O], 14[C], 2[S], 3[N],
TRP	266	CZ3	17	3	1[O], 11[C], 2[S], 3[N],
TRP	266	CZ2	23	3	4[O], 14[C], 2[S], 3[N],
TRP	266	CD2	22	3	3[N], 2[S], 14[C], 3[O],
TRP	266	CD1	23	3	2[S], 3[N], 4[O], 14[C],
TRP	266	NE1	23	3	2[S], 3[N], 4[O], 14[C],
TRP	266	CG	22	3	2[S], 3[N], 3[O], 14[C],
TRP	266	CE3	18	3	12[C], 1[O], 3[N], 2[S],
ASP	268	CG	19	3	12[C], 2[O], 3[N], 2[S],
ASP	268	OD1	19	3	12[C], 2[O], 3[N], 2[S],
ASP	268	OD2	19	3	2[O], 12[C], 2[S], 3[N],
LYS	272	NZ	15	3	11[C], 1[O], 3[N],
LYS	272	CE	1	3	1[O],
TYR	280	CE2	12	3	1[O], 8[C], 2[S], 1[N],
TYR	280	CD2	7	3	1[O], 4[C], 2[S],
TYR	280	CZ	5	3	1[O], 3[C], 1[S],
VAL	304	CG1	3	3	3[C],
TRP	306	CE2	36	3	23[C], 8[O], 3[N], 2[S],
TRP	306	CD1	26	3	2[S], 3[N], 5[O], 16[C],
TRP	306	CZ2	41	3	2[S], 3[N], 12[O], 24[C],
TRP	306	NE1	29	3	2[S], 3[N], 6[O], 18[C],
TRP	306	CZ3	43	3	2[S], 3[N], 14[O], 24[C],
TRP	306	CD2	37	3	24[C], 8[O], 3[N], 2[S],
TRP	306	CE3	43	3	14[O], 24[C], 2[S], 3[N],
TRP	306	CG	28	3	3[N], 2[S], 18[C], 5[O],
TYR	308	CE2	43	3	3[N], 2[S], 24[C], 14[O],
TYR	308	CE1	38	3	24[C], 9[O], 3[N], 2[S],
TYR	308	CD1	22	3	2[S], 7[O], 13[C],
TYR	308	CZ	42	3	2[S], 3[N], 13[O], 24[C],
TYR	308	CD2	40	3	24[C], 11[O], 3[N], 2[S],
TYR	308	CG	29	3	1[N], 2[S], 18[C], 8[O],
TYR	309	CD1	9	3	6[O], 3[C],
TYR	309	CE1	18	3	7[O], 9[C], 2[S],
TYR	309	CG	4	3	4[O],
TYR	309	CZ	28	3	17[C], 9[O], 2[S],
TYR	309	CD2	16	3	2[S], 8[O], 6[C],
TYR	309	CE2	23	3	13[C], 8[O], 2[S],
TRP	337	CZ2	6	3	3[C], 3[O],
TRP	337	CE2	6	3	3[C], 3[O],
TRP	337	CD2	6	3	3[C], 3[O],
TRP	337	CE3	6	3	3[C], 3[O],
TRP	337	CZ3	6	3	3[O], 3[C],
TRP	339	CE2	29	3	2[S], 16[C], 11[O],
TRP	339	CZ2	28	3	2[S], 11[O], 15[C],
TRP	339	CZ3	25	3	2[S], 10[O], 13[C],
TRP	339	CG	25	3	10[O], 15[C],
TRP	339	NE1	30	3	11[O], 17[C], 2[S],
TRP	339	CE3	26	3	2[S], 10[O], 14[C],
TRP	339	CD2	27	3	2[S], 10[O], 15[C],
TRP	339	CD1	25	3	10[O], 15[C],
ILE	340	CG2	6	3	3[O], 3[C],
THR	371	CG2	14	3	2[S], 1[N], 1[O], 10[C],
THR	371	OG1	33	3	2[S], 2[N], 7[O], 22[C],
TRP	373	CZ2	43	3	24[C], 14[O], 3[N], 2[S],
TRP	373	CZ3	43	3	3[N], 2[S], 24[C], 14[O],
TRP	373	CD1	43	3	2[S], 3[N], 14[O], 24[C],
TRP	373	NE1	43	3	14[O], 24[C], 2[S], 3[N],
TRP	373	CE2	43	3	3[N], 2[S], 24[C], 14[O],
TRP	373	CE3	43	3	2[S], 3[N], 14[O], 24[C],
TRP	373	CG	43	3	24[C], 14[O], 3[N], 2[S],
TRP	373	CD2	43	3	24[C], 14[O], 3[N], 2[S],
ASP	375	OD2	37	3	3[N], 2[S], 18[C], 14[O],
ASP	375	OD1	40	3	2[S], 3[N], 14[O], 21[C],
ASP	375	CG	36	3	2[S], 3[N], 13[O], 18[C],
ASN	612	OD1	3	3	1[C], 2[O],
ASN	612	CG	3	3	3[O],
ASN	612	ND2	4	3	2[C], 2[O],
Total = 107


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