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: ICP_A_5(1G67) / Model_8(1G67/A) = [4.9]	Download	492.73	7.58	MRGLYLITNDDPIQLLLEKLDAALATRQIAILQYRRKKIDKAEQPAEVEQIKQLCEKYQIPFVINDDLKLAAQFGLGVHLGQSDGEITDAKSQLPEGVIIGRTCLNSLELAQKAIADGATYVAFGAVYATATKPEAGNVGIEVIKQAAAQYDLPICAIGGLTVENSKPVIEAGADLCAVISDILGRSTAEIPARVQAWAQLFS
Complex: TZP_A_7(1G67) / Model_8(1G67/A) = [4.9]	Download	621.30	14.64	MRGLYLITNDDPIQLLLEKLDAALATRQIAILQYRRKKIDKAEQPAEVEQIKQLCEKYQIPFVINDDLKLAAQFGLGVHLGQSDGEITDAKSQLPEGVIIGRTCLNSLELAQKAIADGATYVAFGAVYATATKPEAGNVGIEVIKQAAAQYDLPICAIGGLTVENSKPVIEAGADLCAVISDILGRSTAEIPARVQAWAQLFS
Complex: POP_A_6(1G67) / Model_8(1G67/A) = [3.3]	Download	402.26	-0.42	MRGLYLITNDDPIQLLLEKLDAALATRQIAILQYRRKKIDKAEQPAEVEQIKQLCEKYQIPFVINDDLKLAAQFGLGVHLGQSDGEITDAKSQLPEGVIIGRTCLNSLELAQKAIADGATYVAFGAVYATATKPEAGNVGIEVIKQAAAQYDLPICAIGGLTVENSKPVIEAGADLCAVISDILGRSTAEIPARVQAWAQLFS
Consensus [pKd Mean = 4.37]	-	505 (s=89)	7 (s=6)	MRGLYLITNDDPIQLLLEKLDAALATRQIAILQYRRKKIDKAEQPAEVEQIKQLCEKYQIPFVINDDLKLAAQFGLGVHLGQSDGEITDAKSQLPEGVIIGRTCLNSLELAQKAIADGATYVAFGAVYATATKPEAGNVGIEVIKQAAAQYDLPICAIGGLTVENSKPVIEAGADLCAVISDILGRSTAEIPARVQAWAQLFS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	31	CD1	1	3	1[C],
ILE	31	CG2	1	3	1[C],
GLN	33	OE1	19	3	4[N], 8[C], 2[P], 5[O],
GLN	33	CG	8	3	1[O], 3[N], 4[C],
GLN	33	CD	16	3	4[O], 3[N], 8[C], 1[P],
GLN	33	NE2	15	3	3[O], 8[C], 3[N], 1[P],
ARG	35	CG	15	3	5[O], 5[C], 3[N], 2[P],
ARG	35	CD	23	3	7[O], 11[C], 3[N], 2[P],
ARG	35	CZ	23	3	2[P], 9[C], 3[N], 8[O], 1[S],
ARG	35	NE	25	3	1[S], 8[O], 2[P], 3[N], 11[C],
LYS	37	CD	10	3	2[P], 1[C], 1[N], 6[O],
LYS	37	NZ	12	3	2[P], 1[N], 2[C], 7[O],
LYS	37	CG	6	3	1[C], 1[P], 4[O],
LYS	37	CE	8	3	6[O], 2[P],
LYS	38	CG	2	3	1[P], 1[O],
LYS	38	NZ	13	3	5[C], 1[N], 1[P], 1[S], 5[O],
LYS	38	CD	2	3	1[O], 1[P],
LYS	38	CE	9	3	4[O], 4[C], 1[P],
VAL	63	CG1	2	3	1[N], 1[C],
ASN	65	OD1	21	3	7[O], 2[P], 8[C], 4[N],
ASN	65	ND2	17	3	2[N], 6[C], 2[P], 7[O],
ASN	65	CG	18	3	3[N], 6[C], 2[P], 7[O],
ASP	66	OD1	13	3	7[O], 2[P], 1[N], 3[C],
ASP	66	CG	10	3	7[O], 2[P], 1[N],
ASP	66	OD2	10	3	7[O], 2[P], 1[N],
HIS	79	NE2	22	3	2[P], 9[C], 4[N], 7[O],
HIS	79	CE1	18	3	6[C], 4[N], 2[P], 6[O],
HIS	79	CG	17	3	2[P], 6[C], 3[N], 6[O],
HIS	79	CD2	21	3	7[O], 8[C], 4[N], 2[P],
HIS	79	ND1	16	3	1[P], 3[N], 6[C], 6[O],
LEU	80	CD2	3	3	3[O],
LEU	80	CG	2	3	2[O],
GLN	82	CG	4	3	1[P], 3[O],
GLN	82	CD	1	3	1[O],
GLN	82	NE2	1	3	1[O],
SER	83	OG	8	3	6[O], 2[P],
ASP	84	OD2	11	3	7[O], 1[N], 1[C], 2[P],
ASP	84	OD1	9	3	7[O], 2[P],
ASP	84	CG	9	3	7[O], 2[P],
THR	103	CG2	1	3	1[O],
CYS	104	SG	24	3	7[O], 1[S], 4[N], 10[C], 2[P],
ASN	106	CG	3	3	2[C], 1[O],
ASN	106	ND2	5	3	1[P], 2[C], 2[O],
ASN	106	OD1	6	3	1[S], 1[O], 1[N], 3[C],
TYR	121	CD2	2	3	2[C],
TYR	121	CE2	4	3	2[C], 2[N],
TYR	121	CZ	8	3	3[N], 5[C],
TYR	121	CG	3	3	1[N], 2[C],
TYR	121	CE1	8	3	5[C], 3[N],
TYR	121	CD1	6	3	4[C], 2[N],
PHE	124	CG	1	3	1[N],
PHE	124	CD1	1	3	1[N],
THR	130	OG1	13	3	4[O], 1[S], 1[N], 6[C], 1[P],
THR	130	CG2	13	3	1[N], 6[C], 1[P], 1[S], 4[O],
THR	132	OG1	11	3	1[S], 4[O], 1[P], 5[C],
THR	132	CG2	12	3	4[O], 1[S], 1[P], 5[C], 1[N],
LYS	133	CE	22	3	1[S], 7[O], 2[N], 10[C], 2[P],
LYS	133	CG	21	3	1[S], 8[O], 8[C], 2[N], 2[P],
LYS	133	NZ	20	3	7[O], 1[S], 2[P], 8[C], 2[N],
LYS	133	CD	23	3	8[O], 1[S], 2[P], 10[C], 2[N],
PRO	134	CD	3	3	1[O], 2[C],
GLU	135	OE1	1	3	1[O],
GLU	135	CD	1	3	1[O],
CYS	156	SG	5	3	2[N], 3[C],
ILE	158	CG2	23	3	4[N], 12[C], 1[P], 1[S], 5[O],
ILE	158	CG1	23	3	1[S], 5[O], 1[P], 4[N], 12[C],
ILE	158	CD1	28	3	1[S], 8[O], 3[P], 12[C], 4[N],
LEU	161	CG	4	3	1[P], 1[C], 2[O],
LEU	161	CD1	4	3	1[C], 1[P], 2[O],
LEU	161	CD2	1	3	1[O],
THR	162	CG2	3	3	3[O],
VAL	179	CG2	7	3	1[P], 2[C], 4[O],
VAL	179	CG1	6	3	1[P], 1[C], 4[O],
ILE	180	CG2	10	3	5[C], 1[P], 4[O],
ILE	180	CG1	17	3	5[O], 1[S], 1[P], 3[N], 7[C],
ILE	180	CD1	21	3	1[S], 6[O], 9[C], 3[N], 2[P],
SER	181	OG	7	3	4[O], 1[P], 2[C],
ASP	182	OD2	1	3	1[O],
ASP	182	OD1	1	3	1[O],
ASP	182	CG	2	3	2[O],
SER	187	OG	4	3	1[P], 3[O],
THR	188	CG2	1	3	1[O],
THR	188	OG1	1	3	1[O],
Total = 83


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