Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C9_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C9_S1
Complex: NACID_C_3(4PDG) / Model_48(4PDG/A) = [7.2]	Download	-	-	MPELPEVETVRKGLERLVVGKTIQKVQVLWPKIIEQPETPIFEASLVGETIQSIGRRGKFLIFHLDHCELISHLRMEGKYQFTKENTPIDKHTHVLFFFEDGSQLRYNDVRKFGRMTIVEKGASATYRGIMKLGPEPLPDSFLLADFANGLKKSHKAIKPLLLDQRLVTGLGNIYVDEALWEAKIHPEQPANTLRPKEVEQLRLSIIDVLDRAIEAGGTTIRSYLNALGESGGFQVALHVYQQTGKPCIRCGTPIVKTKVAQRGTHYCPNCQRLKIAK
Consensus [pKd Mean = 7.20]	-	0 (s=0)	0 (s=0)	MPELPEVETVRKGLERLVVGKTIQKVQVLWPKIIEQPETPIFEASLVGETIQSIGRRGKFLIFHLDHCELISHLRMEGKYQFTKENTPIDKHTHVLFFFEDGSQLRYNDVRKFGRMTIVEKGASATYRGIMKLGPEPLPDSFLLADFANGLKKSHKAIKPLLLDQRLVTGLGNIYVDEALWEAKIHPEQPANTLRPKEVEQLRLSIIDVLDRAIEAGGTTIRSYLNALGESGGFQVALHVYQQTGKPCIRCGTPIVKTKVAQRGTHYCPNCQRLKIAK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TRP	30	CG	1	1	1[C],
TRP	30	NE1	9	1	5[O], 3[C], 1[P],
TRP	30	CZ3	10	1	2[P], 3[C], 5[O],
TRP	30	CZ2	15	1	2[P], 5[C], 8[O],
TRP	30	CE2	11	1	6[O], 2[P], 3[C],
TRP	30	CD1	1	1	1[C],
TRP	30	CD2	5	1	2[C], 3[O],
TRP	30	CE3	6	1	2[C], 1[P], 3[O],
LYS	32	CG	1	1	1[O],
LYS	32	CE	1	1	1[O],
LYS	32	NZ	3	1	1[P], 2[O],
LYS	32	CD	4	1	2[O], 1[P], 1[C],
ARG	75	NE	3	1	1[C], 2[N],
ARG	75	CZ	10	1	6[C], 4[N],
ARG	75	CG	3	1	2[N], 1[C],
ARG	75	CD	3	1	1[C], 2[N],
MET	76	CE	2	1	2[N],
MET	76	SD	5	1	2[C], 3[N],
MET	76	CG	9	1	4[C], 1[O], 4[N],
GLU	77	OE1	9	1	5[C], 2[O], 2[N],
GLU	77	OE2	18	1	5[N], 3[O], 10[C],
GLU	77	CG	6	1	2[O], 2[N], 2[C],
GLU	77	CD	10	1	3[O], 3[N], 4[C],
LYS	91	CE	13	1	1[P], 6[C], 6[O],
LYS	91	CG	9	1	1[P], 4[C], 4[O],
LYS	91	NZ	18	1	8[O], 2[P], 8[C],
LYS	91	CD	9	1	4[O], 1[P], 4[C],
HIS	92	CG	15	1	1[P], 7[C], 7[O],
HIS	92	CE1	21	1	10[O], 1[P], 10[C],
HIS	92	CD2	18	1	7[C], 2[P], 9[O],
HIS	92	ND1	16	1	1[P], 8[C], 7[O],
HIS	92	NE2	23	1	10[C], 2[P], 1[N], 10[O],
HIS	94	CE1	6	1	3[O], 2[C], 1[P],
HIS	94	NE2	4	1	2[C], 2[O],
ASP	109	OD1	7	1	3[O], 4[C],
VAL	110	CG2	20	1	1[P], 11[C], 6[O], 2[N],
VAL	110	CG1	42	1	22[C], 2[P], 11[O], 7[N],
ARG	111	CG	48	1	13[N], 7[O], 1[P], 27[C],
ARG	111	CZ	42	1	18[N], 3[O], 21[C],
ARG	111	CD	45	1	4[O], 15[N], 26[C],
ARG	111	NE	51	1	28[C], 18[N], 5[O],
LYS	112	CE	18	1	8[C], 2[P], 8[O],
LYS	112	CD	23	1	1[N], 10[O], 10[C], 2[P],
LYS	112	CG	24	1	10[C], 2[P], 1[N], 11[O],
LYS	112	NZ	23	1	10[C], 3[P], 10[O],
PHE	113	CE1	62	1	33[C], 1[P], 18[N], 10[O],
PHE	113	CE2	49	1	18[N], 4[O], 27[C],
PHE	113	CD1	41	1	8[O], 10[N], 22[C], 1[P],
PHE	113	CZ	57	1	31[C], 8[O], 18[N],
PHE	113	CG	32	1	19[C], 5[O], 8[N],
PHE	113	CD2	36	1	20[C], 3[O], 13[N],
ARG	115	CZ	2	1	1[N], 1[C],
ARG	115	NE	2	1	1[N], 1[C],
LYS	132	NZ	4	1	3[O], 1[C],
SER	154	OG	6	1	5[O], 1[P],
HIS	155	CG	5	1	3[O], 1[P], 1[C],
HIS	155	CE1	1	1	1[O],
HIS	155	CD2	1	1	1[O],
HIS	155	ND1	4	1	3[O], 1[P],
LYS	156	CG	26	1	2[N], 11[O], 10[C], 3[P],
LYS	156	NZ	16	1	1[N], 8[O], 5[C], 2[P],
LYS	156	CE	25	1	2[P], 11[C], 10[O], 2[N],
LYS	156	CD	21	1	10[C], 2[P], 9[O],
PRO	160	CG	11	1	5[O], 1[P], 5[C],
PRO	160	CD	5	1	4[O], 1[P],
LEU	161	CD1	2	1	2[O],
ASP	164	OD2	1	1	1[O],
ASP	164	OD1	2	1	1[N], 1[O],
ASP	164	CG	1	1	1[O],
ARG	166	CZ	3	1	2[O], 1[P],
ARG	166	NE	1	1	1[O],
GLU	188	CD	1	1	1[O],
GLU	188	OE1	6	1	1[P], 1[C], 4[O],
GLU	188	CG	1	1	1[O],
LYS	259	NZ	6	1	2[C], 1[P], 3[O],
LYS	259	CG	5	1	1[P], 4[O],
LYS	259	CD	11	1	6[O], 2[P], 3[C],
LYS	259	CE	9	1	5[O], 2[C], 2[P],
VAL	260	CG2	1	1	1[O],
VAL	260	CG1	5	1	1[P], 4[O],
GLN	262	CD	59	1	2[P], 30[C], 17[N], 10[O],
GLN	262	NE2	53	1	28[C], 1[P], 18[N], 6[O],
GLN	262	OE1	66	1	10[O], 21[N], 33[C], 2[P],
GLN	262	CG	49	1	22[C], 2[P], 14[N], 11[O],
ARG	263	NE	2	1	2[N],
ARG	263	CG	5	1	2[C], 3[N],
ARG	263	CD	10	1	5[N], 5[C],
ARG	263	CZ	1	1	1[N],
Total = 88


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