Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: NAP_A_5(3RKU) / Model_4(3RKU/A) = [13.5]	Download	1158.63	21.66	MIISKDIKMLALVTGASAGFGYSISKKLIESGYNVIGCGRRAEKLEELQKQLGENFYPLVFDMTDTAENINKLFKELPNEFQIDQIDLLVNNAGLALGLEPADKADLDDWYTMIDTNVKGFVTVTRLILPSMVKKKSGLIINMGSIAGTYPYPGGNVYGATKAFVEQFSLNLRADLAGTGVRVTNIEPGLCGGTEFSLVRFKGDQEKANSLYDKKNPILPEDIANTVAWIASQPPHININRIEMMPTTQTFNPLKVVEVE
Consensus [pKd Mean = 13.50]	-	1158 (s=0)	21 (s=0)	MIISKDIKMLALVTGASAGFGYSISKKLIESGYNVIGCGRRAEKLEELQKQLGENFYPLVFDMTDTAENINKLFKELPNEFQIDQIDLLVNNAGLALGLEPADKADLDDWYTMIDTNVKGFVTVTRLILPSMVKKKSGLIINMGSIAGTYPYPGGNVYGATKAFVEQFSLNLRADLAGTGVRVTNIEPGLCGGTEFSLVRFKGDQEKANSLYDKKNPILPEDIANTVAWIASQPPHININRIEMMPTTQTFNPLKVVEVE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	13	CG1	1	1	1[O],
THR	14	OG1	15	1	4[N], 9[C], 2[O],
THR	14	CG2	4	1	2[N], 2[C],
SER	17	OG	23	1	9[C], 9[O], 2[P], 3[N],
PHE	20	CZ	23	1	2[N], 2[P], 8[O], 11[C],
PHE	20	CD1	23	1	2[N], 2[P], 8[O], 11[C],
PHE	20	CG	26	1	12[C], 10[O], 2[P], 2[N],
PHE	20	CE1	22	1	11[C], 7[O], 2[P], 2[N],
PHE	20	CD2	26	1	2[P], 2[N], 12[C], 10[O],
PHE	20	CE2	25	1	2[P], 2[N], 11[C], 10[O],
TYR	22	CG	1	1	1[O],
SER	23	OG	1	1	1[O],
ILE	24	CD1	4	1	2[C], 2[O],
CYS	38	SG	1	1	1[C],
ARG	40	CG	19	1	1[P], 5[N], 8[C], 5[O],
ARG	40	NE	21	1	1[P], 5[N], 9[C], 6[O],
ARG	40	CD	18	1	5[N], 1[P], 5[O], 7[C],
ARG	40	CZ	21	1	5[N], 1[P], 6[O], 9[C],
ARG	41	CD	9	1	1[P], 5[O], 3[C],
ARG	41	NE	18	1	2[N], 1[P], 8[O], 7[C],
ARG	41	CZ	19	1	7[C], 9[O], 2[P], 1[N],
ARG	41	CG	9	1	1[P], 5[O], 3[C],
GLU	43	OE1	1	1	1[O],
LYS	44	CG	5	1	4[O], 1[P],
LYS	44	CD	1	1	1[O],
LYS	44	CE	3	1	2[O], 1[P],
LEU	45	CD2	6	1	4[O], 1[C], 1[P],
LEU	45	CD1	4	1	1[P], 3[O],
LEU	45	CG	5	1	1[P], 4[O],
PHE	61	CE2	5	1	2[C], 3[N],
PHE	61	CD1	2	1	1[C], 1[N],
PHE	61	CZ	2	1	1[C], 1[N],
PHE	61	CE1	2	1	1[N], 1[C],
PHE	61	CG	5	1	2[C], 3[N],
PHE	61	CD2	7	1	4[C], 3[N],
ASP	62	OD1	11	1	5[C], 1[O], 5[N],
ASP	62	OD2	9	1	4[C], 1[O], 4[N],
ASP	62	CG	11	1	5[C], 1[O], 5[N],
MET	63	CG	13	1	2[O], 6[C], 5[N],
MET	63	SD	12	1	5[N], 6[C], 1[O],
MET	63	CE	10	1	5[N], 5[C],
THR	64	CG2	4	1	2[N], 2[C],
THR	64	OG1	9	1	5[C], 4[N],
ASP	65	CG	1	1	1[N],
ASP	65	OD1	1	1	1[N],
ILE	70	CD1	1	1	1[N],
ASN	92	OD1	26	1	11[O], 12[C], 1[N], 2[P],
ASN	92	ND2	29	1	12[C], 13[O], 2[P], 2[N],
ASN	92	CG	26	1	11[C], 11[O], 2[P], 2[N],
LEU	95	CD1	4	1	1[O], 2[C], 1[N],
LEU	95	CG	15	1	4[O], 8[C], 3[N],
LEU	95	CD2	16	1	5[N], 3[O], 8[C],
THR	112	CG2	5	1	3[C], 2[N],
THR	116	OG1	11	1	5[N], 6[C],
THR	116	CG2	18	1	5[N], 10[C], 3[O],
ASN	117	ND2	7	1	1[N], 4[C], 2[O],
ASN	117	OD1	11	1	2[N], 3[O], 6[C],
ASN	117	CG	6	1	2[O], 4[C],
PHE	121	CZ	9	1	5[C], 4[O],
PHE	121	CE2	7	1	4[C], 3[O],
PHE	121	CE1	13	1	3[N], 3[O], 7[C],
PHE	121	CD1	2	1	1[C], 1[O],
PHE	121	CD2	3	1	1[C], 2[O],
PHE	121	CG	1	1	1[O],
MET	143	SD	18	1	10[C], 6[O], 1[P], 1[N],
MET	143	CG	16	1	9[C], 5[O], 1[P], 1[N],
MET	143	CE	22	1	8[O], 11[C], 2[N], 1[P],
SER	145	OG	13	1	2[N], 3[O], 8[C],
ILE	146	CG2	6	1	5[C], 1[O],
TYR	158	CD1	11	1	1[N], 8[C], 2[O],
TYR	158	CE2	15	1	2[N], 4[O], 9[C],
TYR	158	CD2	9	1	1[N], 7[C], 1[O],
TYR	158	CE1	17	1	2[N], 5[O], 10[C],
TYR	158	CZ	17	1	2[N], 5[O], 10[C],
TYR	158	CG	5	1	1[N], 3[C], 1[O],
THR	161	OG1	1	1	1[O],
LYS	162	CG	11	1	1[N], 7[C], 3[O],
LYS	162	NZ	15	1	4[O], 10[C], 1[N],
LYS	162	CD	13	1	1[N], 3[O], 9[C],
LYS	162	CE	15	1	1[N], 4[O], 10[C],
VAL	165	CG2	1	1	1[O],
VAL	165	CG1	1	1	1[O],
ILE	186	CG2	5	1	1[O], 3[C], 1[N],
GLU	187	CG	2	1	2[C],
PRO	188	CG	19	1	6[O], 11[C], 2[N],
PRO	188	CD	17	1	2[N], 11[C], 4[O],
LEU	190	CD1	1	1	1[O],
LEU	190	CD2	5	1	3[C], 1[O], 1[N],
LEU	190	CG	5	1	1[O], 3[C], 1[N],
CYS	191	SG	15	1	2[N], 1[P], 5[O], 7[C],
THR	194	OG1	24	1	2[N], 2[P], 9[O], 11[C],
THR	194	CG2	22	1	2[P], 2[N], 9[C], 9[O],
GLU	195	OE1	18	1	10[O], 5[C], 3[P],
GLU	195	OE2	9	1	1[P], 2[C], 6[O],
GLU	195	CD	15	1	2[P], 4[C], 9[O],
GLU	195	CG	13	1	4[C], 7[O], 2[P],
PHE	196	CE2	27	1	12[C], 11[O], 2[P], 2[N],
PHE	196	CG	27	1	2[N], 2[P], 11[O], 12[C],
PHE	196	CD2	28	1	13[C], 11[O], 2[P], 2[N],
PHE	196	CE1	22	1	2[P], 2[N], 11[C], 7[O],
PHE	196	CD1	24	1	9[O], 11[C], 2[N], 2[P],
PHE	196	CZ	23	1	2[P], 2[N], 11[C], 8[O],
SER	197	OG	5	1	2[C], 2[O], 1[N],
LEU	198	CD2	1	1	1[O],
LEU	198	CG	1	1	1[O],
VAL	199	CG1	11	1	5[O], 3[C], 2[N], 1[P],
VAL	199	CG2	18	1	2[N], 3[P], 7[O], 6[C],
LEU	211	CD2	3	1	1[N], 1[O], 1[C],
LEU	211	CD1	1	1	1[O],
LEU	211	CG	1	1	1[O],
TYR	212	CZ	5	1	2[C], 2[O], 1[N],
TYR	212	CE2	3	1	1[N], 1[O], 1[C],
TYR	212	CD1	3	1	1[N], 1[C], 1[O],
TYR	212	CE1	4	1	2[C], 1[O], 1[N],
TYR	212	CD2	1	1	1[O],
TYR	212	CG	1	1	1[O],
ILE	218	CG2	1	1	1[O],
ILE	218	CD1	2	1	1[O], 1[C],
PRO	220	CD	5	1	1[N], 1[P], 3[O],
PRO	220	CG	7	1	4[O], 1[N], 2[P],
ILE	223	CG1	13	1	2[N], 4[O], 7[C],
ILE	223	CG2	11	1	1[N], 2[O], 8[C],
ILE	223	CD1	10	1	2[O], 6[C], 2[N],
GLN	249	OE1	2	1	1[C], 1[O],
GLN	249	NE2	1	1	1[O],
Total = 125


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