Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: ANP_J_5(3C41) / Model_6(3C41/J) = [6.7]	Download	1063.07	0.47	MTQAILEIKHLKKSYGQNEVLKDISLTVHKGEVISIIGSSGSGKSTFLRSINLLETPTDGQILYHGQNVLEKGYDLTQYREKLGMVFQSFNLFENLNVLENTIVAQTTVLKRERTEAEKIAKENLEKVGMGERYWQAKPKQLSGGQKQRVAIARALSMNPDAILFDEPTSALDPEMVGEVLKIMQDLAQEGLTMIVVTHEMEFARDVSHRVIFMDKGVIAEEGKPEDLFTNPKEDRTKEFLQRYLK
Complex: AT4_A_5(2OLK) / Model_2(2OLK/A) = [6.3]	Download	966.79	-2.18	MTQAILEIKHLKKSYGQNEVLKDISLTVHKGEVISIIGSSGSGKSTFLRSINLLETPTDGQILYHGQNVLEKGYDLTQYREKLGMVFQSFNLFENLNVLENTIVAQTTVLKRERTEAEKIAKENLEKVGMGERYWQAKPKQLSGGQKQRVAIARALSMNPDAILFDEPTSALDPEMVGEVLKIMQDLAQEGLTMIVVTHEMEFARDVSHRVIFMDKGVIAEEGKPEDLFTNPKEDRTKEFLQRYLK
Complex: ATP_A_5(1B0U) / Model_14(1B0U/A) = [6.1]	Download	802.56	6.94	MTQAILEIKHLKKSYGQNEVLKDISLTVHKGEVISIIGSSGSGKSTFLRSINLLETPTDGQILYHGQNVLEKGYDLTQYREKLGMVFQSFNLFENLNVLENTIVAQTTVLKRERTEAEKIAKENLEKVGMGERYWQAKPKQLSGGQKQRVAIARALSMNPDAILFDEPTSALDPEMVGEVLKIMQDLAQEGLTMIVVTHEMEFARDVSHRVIFMDKGVIAEEGKPEDLFTNPKEDRTKEFLQRYLK
Complex: ADP_A_5(2Q0H) / Model_4(2Q0H/A) = [5.7]	Download	827.49	3.27	MTQAILEIKHLKKSYGQNEVLKDISLTVHKGEVISIIGSSGSGKSTFLRSINLLETPTDGQILYHGQNVLEKGYDLTQYREKLGMVFQSFNLFENLNVLENTIVAQTTVLKRERTEAEKIAKENLEKVGMGERYWQAKPKQLSGGQKQRVAIARALSMNPDAILFDEPTSALDPEMVGEVLKIMQDLAQEGLTMIVVTHEMEFARDVSHRVIFMDKGVIAEEGKPEDLFTNPKEDRTKEFLQRYLK
Complex: AGS_B_6(3C4J) / Model_21(3C4J/B) = [5.0]	Download	1484.01	6.94	MTQAILEIKHLKKSYGQNEVLKDISLTVHKGEVISIIGSSGSGKSTFLRSINLLETPTDGQILYHGQNVLEKGYDLTQYREKLGMVFQSFNLFENLNVLENTIVAQTTVLKRERTEAEKIAKENLEKVGMGERYWQAKPKQLSGGQKQRVAIARALSMNPDAILFDEPTSALDPEMVGEVLKIMQDLAQEGLTMIVVTHEMEFARDVSHRVIFMDKGVIAEEGKPEDLFTNPKEDRTKEFLQRYLK
Consensus [pKd Mean = 5.96]	-	1028 (s=246)	3 (s=3)	MTQAILEIKHLKKSYGQNEVLKDISLTVHKGEVISIIGSSGSGKSTFLRSINLLETPTDGQILYHGQNVLEKGYDLTQYREKLGMVFQSFNLFENLNVLENTIVAQTTVLKRERTEAEKIAKENLEKVGMGERYWQAKPKQLSGGQKQRVAIARALSMNPDAILFDEPTSALDPEMVGEVLKIMQDLAQEGLTMIVVTHEMEFARDVSHRVIFMDKGVIAEEGKPEDLFTNPKEDRTKEFLQRYLK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	13	NZ	27	5	12[N], 15[C],
LYS	13	CE	44	5	20[N], 22[C], 2[O],
LYS	13	CG	20	5	5[N], 9[C], 6[O],
LYS	13	CD	15	5	8[C], 5[N], 2[O],
TYR	15	CD1	109	5	50[C], 25[N], 29[O], 5[P],
TYR	15	CE1	115	5	5[P], 35[O], 25[N], 50[C],
TYR	15	CG	96	5	21[O], 50[C], 25[N],
TYR	15	CD2	87	5	47[C], 25[N], 15[O],
TYR	15	CZ	111	5	5[P], 25[N], 50[C], 31[O],
TYR	15	CE2	101	5	22[O], 25[N], 50[C], 4[P],
ASN	18	CG	69	5	17[O], 13[N], 39[C],
ASN	18	ND2	72	5	17[O], 12[N], 43[C],
ASN	18	OD1	66	5	12[N], 37[C], 17[O],
VAL	20	CG1	114	5	44[O], 17[N], 44[C], 9[P],
VAL	20	CG2	109	5	49[C], 20[N], 35[O], 5[P],
LEU	21	CD2	26	5	5[P], 17[O], 4[C],
LEU	21	CD1	5	5	5[O],
LEU	21	CG	19	5	4[C], 11[O], 4[P],
ILE	36	CG2	6	5	6[O],
SER	39	OG	16	5	1[N], 1[S], 9[O], 5[P],
SER	40	OG	57	5	11[P], 1[N], 7[C], 2[S], 36[O],
SER	42	OG	48	5	2[C], 1[S], 1[N], 31[O], 13[P],
LYS	44	CD	45	5	29[O], 2[S], 1[N], 13[P],
LYS	44	NZ	56	5	38[O], 1[N], 2[S], 3[C], 12[P],
LYS	44	CE	52	5	36[O], 1[N], 2[S], 13[P],
LYS	44	CG	55	5	38[O], 2[S], 1[C], 1[N], 13[P],
SER	45	OG	66	5	8[C], 2[S], 2[N], 41[O], 13[P],
THR	46	CG2	77	5	32[C], 13[N], 27[O], 5[P],
THR	46	OG1	132	5	10[P], 23[N], 1[S], 48[C], 50[O],
LEU	48	CG	3	5	3[O],
LEU	48	CD1	3	5	3[O],
ARG	49	CG	13	5	9[O], 1[C], 2[N], 1[P],
ARG	49	CZ	64	5	14[N], 19[C], 24[O], 7[P],
ARG	49	CD	33	5	4[P], 9[N], 8[C], 12[O],
ARG	49	NE	46	5	5[P], 15[C], 11[N], 15[O],
GLU	55	OE1	47	5	23[N], 22[C], 2[O],
GLU	55	OE2	48	5	1[P], 3[O], 21[N], 23[C],
GLU	55	CD	42	5	21[C], 19[N], 2[O],
GLU	55	CG	31	5	2[O], 16[C], 13[N],
GLN	88	CG	5	5	3[O], 1[S], 1[P],
GLN	88	NE2	11	5	7[O], 1[S], 3[P],
GLN	88	CD	9	5	1[P], 7[O], 1[S],
GLN	88	OE1	11	5	7[O], 1[S], 3[P],
ASP	166	CG	32	5	1[S], 1[N], 21[O], 9[P],
ASP	166	OD1	47	5	12[P], 32[O], 2[S], 1[N],
ASP	166	OD2	47	5	13[P], 31[O], 2[S], 1[N],
GLU	167	CG	22	5	7[P], 2[S], 13[O],
GLU	167	CD	30	5	20[O], 2[S], 1[N], 7[P],
GLU	167	OE1	24	5	1[N], 1[S], 16[O], 6[P],
GLU	167	OE2	37	5	8[P], 26[O], 1[N], 2[S],
SER	170	OG	2	5	1[O], 1[S],
VAL	197	CG1	31	5	1[N], 2[S], 20[O], 8[P],
VAL	197	CG2	18	5	12[O], 1[S], 5[P],
HIS	199	ND1	5	5	1[P], 3[O], 1[S],
HIS	199	NE2	21	5	5[P], 14[O], 2[S],
HIS	199	CD2	9	5	5[O], 1[S], 3[P],
HIS	199	CE1	16	5	4[P], 11[O], 1[S],
HIS	199	CG	3	5	1[S], 2[O],
MET	214	SD	17	5	4[P], 13[O],
MET	214	CG	5	5	5[O],
MET	214	CE	26	5	18[O], 8[P],
PHE	240	CZ	1	5	1[O],
PHE	240	CE2	1	5	1[O],
Total = 63


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