Atome 2 Filter

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

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C9_S1
Complex: TYD_A_3(1NDC) / Model_115(1NDC/A) = [6.8]	Download	987.70	0.68	MAIERTLSIVKPDAVSKNHIGEIFARFEKAGLKIVATKMKHLSQADAEGFYAEHKERGFFGDLVAFMTSGPVVVSVLEGENAVLAHREILGATNPKEAAPGTIRADFAVSIDENAAHGSDSVASAEREIAYFFADNEICPRTR
Complex: TBD_C_9(1F6T) / Model_122(1F6T/C) = [6.7]	Download	1050.81	-5.05	MAIERTLSIVKPDAVSKNHIGEIFARFEKAGLKIVATKMKHLSQADAEGFYAEHKERGFFGDLVAFMTSGPVVVSVLEGENAVLAHREILGATNPKEAAPGTIRADFAVSIDENAAHGSDSVASAEREIAYFFADNEICPRTR
Complex: CMP_R_3(1NHK) / Model_12(1NHK/R) = [5.9]	Download	832.42	3.76	MAIERTLSIVKPDAVSKNHIGEIFARFEKAGLKIVATKMKHLSQADAEGFYAEHKERGFFGDLVAFMTSGPVVVSVLEGENAVLAHREILGATNPKEAAPGTIRADFAVSIDENAAHGSDSVASAEREIAYFFADNEICPRTR
Complex: ADP_A_5(1WKL) / Model_52(1WKL/A) = [5.8]	Download	1142.71	7.65	MAIERTLSIVKPDAVSKNHIGEIFARFEKAGLKIVATKMKHLSQADAEGFYAEHKERGFFGDLVAFMTSGPVVVSVLEGENAVLAHREILGATNPKEAAPGTIRADFAVSIDENAAHGSDSVASAEREIAYFFADNEICPRTR
Complex: ATP_B_6(1WKL) / Model_51(1WKL/B) = [5.4]	Download	1186.34	15.45	MAIERTLSIVKPDAVSKNHIGEIFARFEKAGLKIVATKMKHLSQADAEGFYAEHKERGFFGDLVAFMTSGPVVVSVLEGENAVLAHREILGATNPKEAAPGTIRADFAVSIDENAAHGSDSVASAEREIAYFFADNEICPRTR
Consensus [pKd Mean = 6.12]	-	1039 (s=124)	4 (s=6)	MAIERTLSIVKPDAVSKNHIGEIFARFEKAGLKIVATKMKHLSQADAEGFYAEHKERGFFGDLVAFMTSGPVVVSVLEGENAVLAHREILGATNPKEAAPGTIRADFAVSIDENAAHGSDSVASAEREIAYFFADNEICPRTR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	11	NZ	100	12	1[N], 1[F], 46[O], 47[C], 5[P],
LYS	11	CE	64	12	34[O], 1[F], 1[N], 5[P], 23[C],
LYS	11	CD	20	12	1[F], 17[O], 2[P],
LYS	11	CG	3	12	3[O],
PHE	50	CE1	1	12	1[O],
PHE	50	CE2	10	12	1[P], 1[F], 8[O],
PHE	50	CZ	9	12	8[O], 1[P],
PHE	50	CD2	3	12	3[O],
TYR	51	CG	18	12	1[F], 8[O], 9[C],
TYR	51	CE1	92	12	4[P], 40[C], 46[O], 1[F], 1[N],
TYR	51	CD1	54	12	3[P], 25[C], 25[O], 1[F],
TYR	51	CE2	25	12	1[P], 15[C], 8[O], 1[F],
TYR	51	CD2	9	12	3[C], 5[O], 1[F],
TYR	51	CZ	70	12	1[N], 1[F], 31[O], 34[C], 3[P],
GLU	53	CD	10	12	9[O], 1[P],
GLU	53	OE1	10	12	10[O],
GLU	53	OE2	17	12	12[O], 3[P], 2[C],
GLU	53	CG	3	12	3[O],
HIS	54	CG	55	12	20[C], 5[P], 30[O],
HIS	54	CB	6	12	2[C], 4[O],
HIS	54	NE2	106	12	3[N], 56[O], 1[B], 35[C], 11[P],
HIS	54	CD2	81	12	1[B], 31[C], 9[P], 3[N], 37[O],
HIS	54	CE1	89	12	46[O], 11[P], 1[B], 31[C],
HIS	54	ND1	63	12	8[P], 1[B], 19[C], 35[O],
ARG	57	CZ	6	12	2[C], 4[O],
ARG	57	NE	1	12	1[C],
PHE	59	CD1	147	12	38[N], 24[O], 85[C],
PHE	59	CA	34	12	15[C], 5[O], 14[N],
PHE	59	CD2	117	12	61[C], 18[O], 38[N],
PHE	59	N	3	12	2[N], 1[C],
PHE	59	CE2	128	12	27[O], 37[N], 1[P], 63[C],
PHE	59	CZ	160	12	5[P], 84[C], 1[B], 35[O], 35[N],
PHE	59	CE1	167	12	32[O], 36[N], 2[P], 97[C],
PHE	59	C	14	12	7[C], 4[N], 3[O],
PHE	59	CG	127	12	40[N], 22[O], 65[C],
PHE	59	O	28	12	7[O], 7[N], 14[C],
PHE	59	CB	105	12	55[C], 36[N], 14[O],
ASP	62	CB	6	12	3[C], 2[N], 1[O],
ASP	62	OD2	2	12	1[N], 1[C],
LEU	63	CD1	122	12	67[C], 2[P], 16[N], 1[F], 36[O],
LEU	63	CB	48	12	23[C], 6[N], 19[O],
LEU	63	N	6	12	2[N], 2[O], 2[C],
LEU	63	CA	11	12	4[C], 4[O], 3[N],
LEU	63	CD2	112	12	33[O], 1[F], 13[N], 2[P], 63[C],
LEU	63	CG	110	12	64[C], 16[N], 1[F], 29[O],
PHE	66	CD2	2	12	2[O],
PHE	66	CE2	3	12	3[O],
MET	67	SD	6	12	1[F], 5[O],
MET	67	CG	3	12	3[O],
MET	67	CE	3	12	3[O],
ARG	87	CG	1	12	1[O],
ARG	87	NE	22	12	5[P], 17[O],
ARG	87	CD	8	12	7[O], 1[P],
ARG	87	CZ	49	12	12[P], 37[O],
LEU	90	CD1	2	12	2[O],
LEU	90	CG	2	12	2[O],
LEU	90	CD2	14	12	2[P], 12[O],
GLY	91	O	3	12	3[O],
ALA	92	C	9	12	8[O], 1[P],
ALA	92	O	6	12	6[O],
ALA	92	CA	3	12	3[O],
THR	93	CA	56	12	5[C], 1[B], 13[P], 1[N], 36[O],
THR	93	N	28	12	21[O], 7[P],
THR	93	OG1	123	12	74[O], 5[N], 20[P], 23[C], 1[B],
THR	93	CB	111	12	26[C], 1[B], 20[P], 5[N], 59[O],
THR	93	O	44	12	27[O], 1[N], 3[P], 13[C],
THR	93	C	21	12	1[C], 4[P], 16[O],
THR	93	CG2	211	12	1[B], 80[C], 21[P], 21[N], 88[O],
ASN	94	N	3	12	3[O],
ASN	94	OD1	8	12	3[N], 1[O], 4[C],
ARG	104	CD	6	12	6[O],
ARG	104	CZ	65	12	5[C], 13[P], 1[N], 46[O],
ARG	104	NE	31	12	1[N], 22[O], 8[P],
SER	110	O	1	12	1[O],
ILE	111	CB	112	12	17[O], 36[N], 59[C],
ILE	111	CD1	96	12	52[C], 31[N], 13[O],
ILE	111	CG2	119	12	35[N], 19[O], 65[C],
ILE	111	N	4	12	2[O], 1[N], 1[C],
ILE	111	CG1	95	12	12[O], 31[N], 52[C],
ILE	111	C	103	12	16[O], 28[N], 59[C],
ILE	111	O	135	12	78[C], 25[O], 1[F], 31[N],
ILE	111	CA	65	12	34[C], 21[N], 10[O],
ASP	112	CG	38	12	6[O], 18[N], 14[C],
ASP	112	OD1	58	12	32[C], 6[O], 20[N],
ASP	112	OD2	23	12	3[O], 11[N], 9[C],
ASP	112	CA	73	12	36[C], 13[O], 24[N],
ASP	112	CB	44	12	8[O], 18[N], 18[C],
ASP	112	C	45	12	22[C], 12[O], 11[N],
ASP	112	O	46	12	24[C], 8[N], 14[O],
ASP	112	N	74	12	25[N], 12[O], 37[C],
GLU	113	N	11	12	1[N], 7[O], 3[C],
GLU	113	CA	2	12	2[O],
GLU	113	C	2	12	2[O],
ASN	114	OD1	76	12	5[P], 35[C], 34[O], 1[F], 1[N],
ASN	114	CG	73	12	6[P], 33[C], 32[O], 1[F], 1[N],
ASN	114	ND2	124	12	43[C], 13[P], 8[N], 1[F], 59[O],
ASN	114	N	8	12	6[O], 2[C],
ASN	114	O	1	12	1[O],
ASN	114	CA	4	12	4[O],
ASN	114	CB	28	12	11[C], 16[O], 1[N],
ASN	114	C	1	12	1[O],
ALA	116	C	21	12	5[P], 1[N], 15[O],
ALA	116	N	1	12	1[O],
ALA	116	O	41	12	1[N], 1[F], 31[O], 8[P],
ALA	116	CA	1	12	1[O],
HIS	117	CB	37	12	30[O], 1[F], 1[N], 5[P],
HIS	117	CG	38	12	1[F], 31[O], 6[P],
HIS	117	O	2	12	2[O],
HIS	117	CA	36	12	6[P], 1[N], 29[O],
HIS	117	C	19	12	4[P], 15[O],
HIS	117	CE1	49	12	1[C], 12[P], 36[O],
HIS	117	CD2	15	12	4[P], 11[O],
HIS	117	N	18	12	14[O], 4[P],
HIS	117	ND1	73	12	47[O], 1[F], 1[N], 16[P], 8[C],
HIS	117	NE2	18	12	4[P], 14[O],
GLY	118	O	39	12	28[O], 11[P],
GLY	118	CA	7	12	7[O],
GLY	118	N	28	12	21[O], 7[P],
GLY	118	C	11	12	11[O],
SER	119	C	1	12	1[O],
SER	119	CA	1	12	1[O],
ASP	120	CG	9	12	8[O], 1[P],
ASP	120	OD2	9	12	8[O], 1[P],
ASP	120	CA	4	12	4[O],
ASP	120	N	2	12	2[O],
ASP	120	CB	14	12	1[P], 13[O],
ASP	120	OD1	12	12	1[P], 11[O],
GLU	128	OE2	1	12	1[O],
GLU	128	OE1	1	12	1[O],
Total = 129


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