Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: F6R_B_4(2BKX) / Model_69(2BKX/B) = [4.6]	Download	480.68	16.15	MKVIKVENQVQGGKVAFEILKEKLANGAQTLGLATGSSPLEFYKEIVESNLDFSNLTSVNLDEYVGLDGDNPQSYRYFMQENLFNQKPFKESFLPRGVKDNAEAEVERYNQILADHPVDLQILGIGRNGHIGFNEPGTPFDSQTHLVELDQSTIEANARFFAKIEDVPTQAISMGIKNILDAKSIILFAYGESKAEAIAGTVSGPVTENLPASSLQNHPDVTIIADAEALSLLEK
Complex: GLP_B_4(2RI1) / Model_22(2RI1/B) = [3.5]	Download	875.38	16.08	MKVIKVENQVQGGKVAFEILKEKLANGAQTLGLATGSSPLEFYKEIVESNLDFSNLTSVNLDEYVGLDGDNPQSYRYFMQENLFNQKPFKESFLPRGVKDNAEAEVERYNQILADHPVDLQILGIGRNGHIGFNEPGTPFDSQTHLVELDQSTIEANARFFAKIEDVPTQAISMGIKNILDAKSIILFAYGESKAEAIAGTVSGPVTENLPASSLQNHPDVTIIADAEALSLLEK
Complex: TLA_A_5(1FS5) / Model_14(1FS5/A) = [3.4]	Download	590.94	13.57	MKVIKVENQVQGGKVAFEILKEKLANGAQTLGLATGSSPLEFYKEIVESNLDFSNLTSVNLDEYVGLDGDNPQSYRYFMQENLFNQKPFKESFLPRGVKDNAEAEVERYNQILADHPVDLQILGIGRNGHIGFNEPGTPFDSQTHLVELDQSTIEANARFFAKIEDVPTQAISMGIKNILDAKSIILFAYGESKAEAIAGTVSGPVTENLPASSLQNHPDVTIIADAEALSLLEK
Complex: PGA_B_4(2BKV) / Model_68(2BKV/B) = [3.3]	Download	539.00	11.35	MKVIKVENQVQGGKVAFEILKEKLANGAQTLGLATGSSPLEFYKEIVESNLDFSNLTSVNLDEYVGLDGDNPQSYRYFMQENLFNQKPFKESFLPRGVKDNAEAEVERYNQILADHPVDLQILGIGRNGHIGFNEPGTPFDSQTHLVELDQSTIEANARFFAKIEDVPTQAISMGIKNILDAKSIILFAYGESKAEAIAGTVSGPVTENLPASSLQNHPDVTIIADAEALSLLEK
Consensus [pKd Mean = 3.70]	-	621 (s=151)	14 (s=2)	MKVIKVENQVQGGKVAFEILKEKLANGAQTLGLATGSSPLEFYKEIVESNLDFSNLTSVNLDEYVGLDGDNPQSYRYFMQENLFNQKPFKESFLPRGVKDNAEAEVERYNQILADHPVDLQILGIGRNGHIGFNEPGTPFDSQTHLVELDQSTIEANARFFAKIEDVPTQAISMGIKNILDAKSIILFAYGESKAEAIAGTVSGPVTENLPASSLQNHPDVTIIADAEALSLLEK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	9	NE2	2	4	2[O],
THR	35	CG2	13	4	1[N], 6[O], 6[C],
THR	35	OG1	45	4	18[C], 23[O], 3[P], 1[N],
SER	37	OG	29	4	18[O], 8[C], 3[P],
SER	38	OG	44	4	24[O], 17[C], 3[P],
PRO	39	CD	41	4	3[P], 21[O], 17[C],
PRO	39	CG	28	4	16[O], 9[C], 3[P],
LEU	40	CD1	1	4	1[O],
LEU	40	CG	2	4	2[O],
ASN	60	ND2	1	4	1[O],
ASN	60	CG	2	4	1[C], 1[O],
ASN	60	OD1	4	4	2[O], 2[C],
LEU	61	CG	11	4	6[O], 5[C],
LEU	61	CD2	8	4	3[C], 5[O],
LEU	61	CD1	14	4	6[O], 8[C],
ASP	62	CG	18	4	8[C], 9[O], 1[N],
ASP	62	OD2	26	4	12[O], 13[C], 1[N],
ASP	62	OD1	17	4	7[C], 10[O],
TYR	64	CZ	2	4	1[N], 1[O],
TYR	64	CE2	1	4	1[N],
TYR	64	CE1	2	4	1[O], 1[N],
TYR	75	CE2	17	4	7[O], 9[C], 1[N],
TYR	75	CD2	10	4	4[C], 5[O], 1[N],
TYR	75	CZ	30	4	1[N], 16[O], 13[C],
TYR	75	CE1	21	4	9[O], 11[C], 1[N],
TYR	75	CG	6	4	1[N], 2[C], 3[O],
TYR	75	CD1	11	4	1[N], 4[O], 6[C],
PHE	78	CZ	5	4	1[N], 3[O], 1[C],
PHE	78	CE2	4	4	1[C], 3[O],
PHE	78	CE1	3	4	2[O], 1[N],
MET	79	SD	1	4	1[O],
MET	79	CG	1	4	1[O],
GLN	121	NE2	3	4	2[O], 1[C],
ILE	122	CG2	3	4	1[C], 2[O],
LEU	123	CD1	2	4	2[O],
LEU	123	CD2	12	4	7[O], 5[C],
LEU	123	CG	6	4	4[O], 2[C],
ILE	125	CG1	18	4	10[C], 8[O],
ILE	125	CG2	31	4	10[C], 18[O], 3[P],
ARG	127	CZ	2	4	2[O],
ARG	127	NE	8	4	2[C], 5[O], 1[P],
ARG	127	CG	22	4	3[P], 7[C], 12[O],
ARG	127	CD	9	4	2[C], 6[O], 1[P],
ASN	128	OD1	9	4	4[C], 5[O],
HIS	130	NE2	48	4	3[P], 1[N], 18[C], 26[O],
HIS	130	CE1	43	4	18[C], 21[O], 1[N], 3[P],
HIS	130	CG	32	4	1[N], 15[O], 16[C],
HIS	130	ND1	33	4	16[O], 16[C], 1[N],
HIS	130	CD2	41	4	20[O], 17[C], 3[P], 1[N],
ILE	131	CG2	9	4	4[O], 5[C],
ILE	131	CG1	5	4	4[O], 1[C],
ILE	131	CD1	3	4	2[C], 1[O],
PHE	133	CD2	23	4	11[O], 11[C], 1[N],
PHE	133	CG	23	4	11[C], 11[O], 1[N],
PHE	133	CE2	26	4	1[N], 13[O], 12[C],
PHE	133	CD1	25	4	12[C], 12[O], 1[N],
PHE	133	CZ	30	4	1[N], 14[O], 15[C],
PHE	133	CE1	26	4	1[N], 11[O], 14[C],
ASN	134	ND2	2	4	2[O],
GLU	135	OE2	9	4	6[O], 3[C],
GLU	135	OE1	3	4	3[O],
GLU	135	CG	1	4	1[O],
GLU	135	CD	3	4	1[C], 2[O],
LEU	149	CD2	1	4	1[O],
ASP	150	OD2	1	4	1[O],
THR	153	OG1	15	4	1[N], 7[O], 7[C],
THR	153	CG2	20	4	1[N], 10[O], 9[C],
ASN	157	OD1	32	4	18[O], 11[C], 1[N], 2[P],
ASN	157	ND2	32	4	2[P], 1[N], 17[O], 12[C],
ASN	157	CG	26	4	2[P], 10[C], 14[O],
ARG	159	CD	6	4	2[P], 4[O],
ARG	159	CZ	15	4	2[P], 10[O], 3[C],
ARG	159	CG	2	4	2[O],
ARG	159	NE	10	4	8[O], 2[P],
PHE	160	CE1	3	4	2[O], 1[C],
PHE	160	CG	1	4	1[O],
PHE	160	CD1	1	4	1[O],
PHE	160	CE2	9	4	4[C], 5[O],
PHE	160	CZ	7	4	4[O], 3[C],
PHE	160	CD2	5	4	2[C], 3[O],
SER	173	OG	6	4	3[C], 3[O],
ILE	179	CD1	2	4	2[O],
LEU	187	CG	1	4	1[O],
LEU	187	CD1	3	4	3[O],
PHE	188	CG	1	4	1[O],
PHE	188	CD2	4	4	3[O], 1[C],
PHE	188	CE2	4	4	3[O], 1[C],
TYR	190	CZ	6	4	1[P], 1[C], 4[O],
TYR	190	CE2	6	4	4[O], 1[C], 1[P],
TYR	190	CG	5	4	4[O], 1[P],
TYR	190	CD2	6	4	5[O], 1[P],
TYR	190	CD1	7	4	6[O], 1[P],
TYR	190	CE1	6	4	1[P], 5[O],
SER	193	OG	12	4	1[C], 8[O], 3[P],
LYS	194	NZ	43	4	24[O], 16[C], 3[P],
LYS	194	CE	40	4	14[C], 23[O], 3[P],
LYS	194	CG	25	4	9[C], 13[O], 3[P],
LYS	194	CD	35	4	3[P], 11[C], 21[O],
Total = 98


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