Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: AGP_B_16(1HOR) / Model_32(1HOR/B) = [5.1]	Download	536.65	23.04	MEIIRVKNAEEGGKKAFEIIKEGMNKGAKVLGLATGSTPVTLYKEMTSSDLDFSEMTSVNLDEYVGLGGSDEQSYRHFMDVQLFDKKPFKETFVPDGKAEDLEAACKKYDQIIDAHPIDIQILGIGQNGHIGFNEPGASFDGTTSVVDLTESTINANKRFFDKAEDVPTKAVSMGIGSIMKSKEIVLMAFGESKADAIKGMIEGPVTNHLPASVLQNHDNVVVIIDEEAASKL
Complex: F6R_A_3(2BKX) / Model_4(2BKX/A) = [4.3]	Download	466.45	22.21	MEIIRVKNAEEGGKKAFEIIKEGMNKGAKVLGLATGSTPVTLYKEMTSSDLDFSEMTSVNLDEYVGLGGSDEQSYRHFMDVQLFDKKPFKETFVPDGKAEDLEAACKKYDQIIDAHPIDIQILGIGQNGHIGFNEPGASFDGTTSVVDLTESTINANKRFFDKAEDVPTKAVSMGIGSIMKSKEIVLMAFGESKADAIKGMIEGPVTNHLPASVLQNHDNVVVIIDEEAASKL
Complex: GLP_B_4(2RI1) / Model_22(2RI1/B) = [3.6]	Download	853.28	21.79	MEIIRVKNAEEGGKKAFEIIKEGMNKGAKVLGLATGSTPVTLYKEMTSSDLDFSEMTSVNLDEYVGLGGSDEQSYRHFMDVQLFDKKPFKETFVPDGKAEDLEAACKKYDQIIDAHPIDIQILGIGQNGHIGFNEPGASFDGTTSVVDLTESTINANKRFFDKAEDVPTKAVSMGIGSIMKSKEIVLMAFGESKADAIKGMIEGPVTNHLPASVLQNHDNVVVIIDEEAASKL
Complex: PGA_B_4(2BKV) / Model_24(2BKV/B) = [3.2]	Download	550.86	18.62	MEIIRVKNAEEGGKKAFEIIKEGMNKGAKVLGLATGSTPVTLYKEMTSSDLDFSEMTSVNLDEYVGLGGSDEQSYRHFMDVQLFDKKPFKETFVPDGKAEDLEAACKKYDQIIDAHPIDIQILGIGQNGHIGFNEPGASFDGTTSVVDLTESTINANKRFFDKAEDVPTKAVSMGIGSIMKSKEIVLMAFGESKADAIKGMIEGPVTNHLPASVLQNHDNVVVIIDEEAASKL
Consensus [pKd Mean = 4.05]	-	601 (s=148)	21 (s=1)	MEIIRVKNAEEGGKKAFEIIKEGMNKGAKVLGLATGSTPVTLYKEMTSSDLDFSEMTSVNLDEYVGLGGSDEQSYRHFMDVQLFDKKPFKETFVPDGKAEDLEAACKKYDQIIDAHPIDIQILGIGQNGHIGFNEPGASFDGTTSVVDLTESTINANKRFFDKAEDVPTKAVSMGIGSIMKSKEIVLMAFGESKADAIKGMIEGPVTNHLPASVLQNHDNVVVIIDEEAASKL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	35	OG1	52	4	2[N], 26[O], 4[P], 20[C],
THR	35	CG2	18	4	10[C], 2[N], 6[O],
SER	37	OG	32	4	20[O], 4[P], 8[C],
THR	38	CG2	34	4	11[C], 4[P], 19[O],
THR	38	OG1	44	4	16[C], 4[P], 24[O],
PRO	39	CD	43	4	17[C], 22[O], 4[P],
PRO	39	CG	32	4	9[C], 19[O], 4[P],
VAL	40	CG2	8	4	8[O],
ASN	60	OD1	5	4	2[C], 3[O],
ASN	60	CG	4	4	2[O], 2[C],
ASN	60	ND2	5	4	2[C], 1[N], 2[O],
LEU	61	CG	19	4	9[C], 9[O], 1[N],
LEU	61	CD2	17	4	8[C], 8[O], 1[N],
LEU	61	CD1	20	4	11[C], 1[N], 8[O],
ASP	62	OD1	25	4	12[C], 1[N], 12[O],
ASP	62	OD2	32	4	16[C], 14[O], 2[N],
ASP	62	CG	27	4	12[O], 2[N], 13[C],
TYR	64	CD2	1	4	1[N],
TYR	64	CE1	3	4	1[O], 2[N],
TYR	64	CE2	2	4	2[N],
TYR	64	CZ	3	4	2[N], 1[O],
TYR	64	CD1	1	4	1[N],
TYR	75	CE2	23	4	9[O], 2[N], 12[C],
TYR	75	CG	10	4	4[O], 2[N], 4[C],
TYR	75	CD2	15	4	5[O], 2[N], 8[C],
TYR	75	CE1	26	4	14[C], 2[N], 10[O],
TYR	75	CZ	37	4	20[O], 2[N], 15[C],
TYR	75	CD1	14	4	8[C], 2[N], 4[O],
PHE	78	CD2	1	4	1[O],
PHE	78	CE2	4	4	1[C], 3[O],
PHE	78	CD1	1	4	1[O],
PHE	78	CE1	3	4	2[O], 1[N],
PHE	78	CZ	4	4	1[N], 3[O],
MET	79	CG	1	4	1[O],
MET	79	SD	2	4	2[O],
GLN	121	NE2	3	4	2[O], 1[C],
ILE	122	CG2	3	4	1[C], 2[O],
LEU	123	CD2	19	4	9[C], 1[N], 9[O],
LEU	123	CD1	8	4	5[O], 3[C],
LEU	123	CG	13	4	7[O], 6[C],
ILE	125	CG1	20	4	9[O], 11[C],
ILE	125	CG2	36	4	11[C], 21[O], 4[P],
GLN	127	OE1	1	4	1[O],
GLN	127	NE2	8	4	1[C], 6[O], 1[P],
GLN	127	CD	6	4	1[C], 5[O],
GLN	127	CG	21	4	11[O], 3[P], 7[C],
ASN	128	CG	1	4	1[O],
ASN	128	OD1	9	4	4[C], 5[O],
HIS	130	CD2	44	4	2[N], 3[P], 20[O], 19[C],
HIS	130	CE1	49	4	4[P], 2[N], 23[O], 20[C],
HIS	130	NE2	53	4	27[O], 2[N], 4[P], 20[C],
HIS	130	CG	37	4	2[N], 16[O], 19[C],
HIS	130	ND1	38	4	19[C], 17[O], 2[N],
ILE	131	CG1	9	4	5[O], 4[C],
ILE	131	CG2	10	4	5[O], 5[C],
ILE	131	CD1	4	4	2[O], 2[C],
PHE	133	CG	30	4	15[C], 2[N], 13[O],
PHE	133	CZ	36	4	18[C], 16[O], 2[N],
PHE	133	CE1	32	4	17[C], 2[N], 13[O],
PHE	133	CE2	32	4	2[N], 14[O], 16[C],
PHE	133	CD2	31	4	13[O], 2[N], 16[C],
PHE	133	CD1	33	4	17[C], 2[N], 14[O],
ASN	134	ND2	3	4	3[O],
GLU	135	CD	5	4	1[C], 4[O],
GLU	135	OE2	8	4	5[O], 3[C],
GLU	135	OE1	5	4	5[O],
GLU	135	CG	1	4	1[O],
LEU	149	CD2	2	4	1[O], 1[N],
THR	150	OG1	1	4	1[O],
THR	153	CG2	24	4	2[N], 9[O], 13[C],
THR	153	OG1	14	4	7[C], 1[N], 6[O],
ASN	157	OD1	35	4	12[C], 3[P], 2[N], 18[O],
ASN	157	ND2	37	4	2[N], 18[O], 3[P], 14[C],
ASN	157	CG	29	4	11[C], 1[N], 3[P], 14[O],
ARG	159	NE	15	4	3[P], 12[O],
ARG	159	CD	9	4	3[P], 6[O],
ARG	159	CZ	21	4	4[C], 3[P], 14[O],
ARG	159	CG	3	4	3[O],
PHE	160	CE2	11	4	1[C], 3[P], 7[O],
PHE	160	CE1	14	4	3[P], 11[O],
PHE	160	CG	3	4	3[O],
PHE	160	CD1	8	4	6[O], 2[P],
PHE	160	CD2	5	4	1[P], 4[O],
PHE	160	CZ	15	4	3[P], 12[O],
SER	173	OG	6	4	3[O], 3[C],
ILE	179	CD1	3	4	3[O],
LEU	187	CD1	3	4	3[O],
LEU	187	CG	1	4	1[O],
LEU	187	CD2	2	4	2[O],
PHE	190	CD1	5	4	5[O],
PHE	190	CG	3	4	3[O],
PHE	190	CE2	1	4	1[O],
PHE	190	CE1	3	4	3[O],
PHE	190	CD2	1	4	1[O],
SER	193	OG	13	4	1[C], 4[P], 8[O],
LYS	194	CG	24	4	7[C], 13[O], 4[P],
LYS	194	CE	40	4	13[C], 23[O], 4[P],
LYS	194	CD	33	4	9[C], 20[O], 4[P],
LYS	194	NZ	45	4	16[C], 4[P], 25[O],
Total = 99


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