Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: ATP_A_7(1MIW) / Model_3(1MIW/A) = [5.6]	Download	1341.95	-10.46	MSNSHHATESLSQDKKHAGKVGKMKLKQLPLEYQKAIPVLKKLENAGYEAYFVGGSVRDILLNQPIHDVDIATSAFPEEIKQLFPKTIDIGIEHGTVLVLENDEQYEITTFRTESTYQDYRRPDHVEFVRSLSEDLKRRDFTINAFALKEDGEIIDLFDGLQDLEEQILRAVGNPHERFHEDALRMMRGLRFVSQLGFKLEEETFYAIKENHELLGKISVERINVEFIKMLLGNERAAGIHAFIETECYICCPGLKEEGEALLRLLNYHPSH
Complex: APC_E_5(1VFG) / Model_67(1VFG/A) = [5.0]	Download	1666.00	-5.89	MSNSHHATESLSQDKKHAGKVGKMKLKQLPLEYQKAIPVLKKLENAGYEAYFVGGSVRDILLNQPIHDVDIATSAFPEEIKQLFPKTIDIGIEHGTVLVLENDEQYEITTFRTESTYQDYRRPDHVEFVRSLSEDLKRRDFTINAFALKEDGEIIDLFDGLQDLEEQILRAVGNPHERFHEDALRMMRGLRFVSQLGFKLEEETFYAIKENHELLGKISVERINVEFIKMLLGNERAAGIHAFIETECYICCPGLKEEGEALLRLLNYHPSH
Complex: CTP_A_7(1MIY) / Model_1(1MIY/A) = [3.9]	Download	1511.60	-10.25	MSNSHHATESLSQDKKHAGKVGKMKLKQLPLEYQKAIPVLKKLENAGYEAYFVGGSVRDILLNQPIHDVDIATSAFPEEIKQLFPKTIDIGIEHGTVLVLENDEQYEITTFRTESTYQDYRRPDHVEFVRSLSEDLKRRDFTINAFALKEDGEIIDLFDGLQDLEEQILRAVGNPHERFHEDALRMMRGLRFVSQLGFKLEEETFYAIKENHELLGKISVERINVEFIKMLLGNERAAGIHAFIETECYICCPGLKEEGEALLRLLNYHPSH
Consensus [pKd Mean = 4.83]	-	1506 (s=132)	-8 (s=2)	MSNSHHATESLSQDKKHAGKVGKMKLKQLPLEYQKAIPVLKKLENAGYEAYFVGGSVRDILLNQPIHDVDIATSAFPEEIKQLFPKTIDIGIEHGTVLVLENDEQYEITTFRTESTYQDYRRPDHVEFVRSLSEDLKRRDFTINAFALKEDGEIIDLFDGLQDLEEQILRAVGNPHERFHEDALRMMRGLRFVSQLGFKLEEETFYAIKENHELLGKISVERINVEFIKMLLGNERAAGIHAFIETECYICCPGLKEEGEALLRLLNYHPSH

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	53	CG1	10	3	6[O], 4[C],
VAL	53	CG2	16	3	8[C], 8[O],
SER	56	OG	14	3	9[O], 2[P], 3[C],
ARG	58	CD	25	3	18[O], 6[P], 1[C],
ARG	58	CZ	46	3	30[O], 9[P], 7[C],
ARG	58	CG	17	3	12[O], 5[P],
ARG	58	NE	30	3	6[P], 22[O], 2[C],
ASP	59	OD2	27	3	1[C], 7[P], 19[O],
ASP	59	CG	24	3	6[P], 17[O], 1[C],
ASP	59	OD1	23	3	16[O], 6[P], 1[C],
GLN	64	CG	1	3	1[O],
GLN	64	OE1	5	3	1[P], 4[O],
GLN	64	CD	3	3	2[O], 1[P],
GLN	64	NE2	4	3	1[P], 3[O],
ILE	66	CD1	7	3	1[C], 5[O], 1[P],
ILE	66	CG2	7	3	1[C], 2[P], 4[O],
ILE	66	CG1	6	3	1[P], 4[O], 1[C],
HIS	67	CE1	16	3	12[O], 4[P],
HIS	67	ND1	21	3	16[O], 5[P],
HIS	67	CG	18	3	13[O], 5[P],
HIS	67	NE2	12	3	3[P], 9[O],
HIS	67	CD2	12	3	3[P], 9[O],
ASP	68	OD2	14	3	1[C], 9[O], 4[P],
ASP	68	OD1	21	3	2[C], 15[O], 4[P],
ASP	68	CG	17	3	11[O], 5[P], 1[C],
ASP	70	OD2	58	3	18[C], 1[N], 8[P], 31[O],
ASP	70	OD1	28	3	9[C], 15[O], 4[P],
ASP	70	CG	39	3	6[P], 21[O], 12[C],
GLU	107	OE1	9	3	6[O], 3[C],
GLU	107	OE2	15	3	2[P], 8[O], 5[C],
GLU	107	CD	7	3	2[C], 5[O],
THR	109	OG1	3	3	2[C], 1[O],
ARG	112	NE	11	3	3[O], 5[C], 3[N],
ARG	112	CZ	16	3	8[C], 5[N], 3[O],
GLU	114	CD	24	3	11[N], 12[C], 1[O],
GLU	114	CG	16	3	9[C], 6[N], 1[O],
GLU	114	OE1	25	3	13[C], 11[N], 1[O],
GLU	114	OE2	27	3	3[O], 13[C], 11[N],
ASP	135	OD1	1	3	1[O],
ASP	135	CG	1	3	1[O],
ASP	135	OD2	5	3	4[O], 1[C],
LEU	136	CD1	1	3	1[O],
LEU	136	CG	1	3	1[O],
LEU	136	CD2	4	3	1[C], 3[O],
ARG	138	CD	21	3	6[N], 10[C], 5[O],
ARG	138	CZ	40	3	8[O], 9[N], 23[C],
ARG	138	NE	30	3	15[C], 8[N], 7[O],
ARG	138	CG	19	3	6[N], 8[C], 5[O],
ARG	139	CG	46	3	9[N], 24[C], 13[O],
ARG	139	CD	50	3	1[P], 16[O], 8[N], 25[C],
ARG	139	CZ	44	3	23[C], 7[N], 14[O],
ARG	139	NE	43	3	13[O], 23[C], 7[N],
ASP	140	CG	70	3	23[O], 5[P], 29[C], 13[N],
ASP	140	OD1	66	3	28[C], 13[N], 21[O], 4[P],
ASP	140	OD2	77	3	30[C], 13[N], 28[O], 6[P],
PHE	141	CZ	17	3	8[N], 9[C],
PHE	141	CD2	1	3	1[C],
PHE	141	CD1	37	3	10[N], 19[C], 7[O], 1[P],
PHE	141	CE2	4	3	2[N], 2[C],
PHE	141	CE1	34	3	17[C], 12[N], 5[O],
PHE	141	CG	11	3	2[O], 5[C], 4[N],
ILE	143	CG2	5	3	1[P], 4[O],
ASN	144	CG	68	3	6[N], 24[C], 7[P], 31[O],
ASN	144	OD1	61	3	17[C], 4[N], 8[P], 32[O],
ASN	144	ND2	71	3	7[P], 32[O], 24[C], 8[N],
PHE	146	CZ	1	3	1[O],
PHE	146	CE2	1	3	1[O],
VAL	172	CG2	6	3	2[O], 1[N], 3[C],
ARG	178	NE	11	3	1[O], 5[N], 5[C],
ARG	178	CZ	10	3	4[N], 5[C], 1[O],
ARG	178	CD	9	3	3[C], 5[N], 1[O],
ARG	178	CG	4	3	2[N], 2[C],
GLU	181	OE1	6	3	1[O], 2[C], 3[N],
ASP	182	OD1	17	3	8[N], 9[C],
ASP	182	CG	24	3	1[O], 11[N], 12[C],
ASP	182	OD2	29	3	1[O], 13[N], 15[C],
LEU	184	CG	14	3	8[N], 6[C],
LEU	184	CD1	4	3	1[C], 3[N],
LEU	184	CD2	17	3	8[N], 9[C],
ARG	185	CZ	33	3	17[C], 13[N], 3[O],
ARG	185	NE	36	3	13[N], 19[C], 4[O],
ARG	185	CG	31	3	2[O], 16[C], 13[N],
ARG	185	CD	31	3	16[C], 13[N], 2[O],
ARG	188	CG	34	3	15[C], 13[N], 5[O], 1[P],
ARG	188	CZ	88	3	36[O], 9[P], 13[N], 30[C],
ARG	188	NE	79	3	6[P], 30[O], 30[C], 13[N],
ARG	188	CD	58	3	26[C], 13[N], 4[P], 15[O],
ARG	191	NE	34	3	2[C], 9[P], 23[O],
ARG	191	CD	18	3	4[P], 14[O],
ARG	191	CG	12	3	9[O], 3[P],
ARG	191	CZ	43	3	6[C], 9[P], 28[O],
PHE	192	CE2	48	3	30[O], 9[P], 9[C],
PHE	192	CG	23	3	6[P], 17[O],
PHE	192	CE1	73	3	26[C], 9[N], 8[P], 30[O],
PHE	192	CD2	31	3	22[O], 8[P], 1[C],
PHE	192	CZ	74	3	24[C], 6[N], 9[P], 35[O],
PHE	192	CD1	29	3	3[C], 8[P], 18[O],
GLN	195	CD	18	3	4[P], 14[O],
GLN	195	CG	8	3	6[O], 2[P],
GLN	195	NE2	19	3	15[O], 4[P],
GLN	195	OE1	27	3	7[P], 20[O],
LEU	196	CD1	6	3	1[P], 5[O],
LEU	196	CG	6	3	1[P], 5[O],
LEU	196	CD2	7	3	5[O], 2[P],
ARG	222	CD	4	3	4[N],
ARG	222	CG	1	3	1[N],
ARG	222	CZ	13	3	6[C], 7[N],
ARG	222	NE	9	3	5[N], 4[C],
GLU	226	OE2	8	3	6[O], 1[C], 1[N],
GLU	226	CG	2	3	1[N], 1[C],
GLU	226	OE1	31	3	2[P], 12[O], 8[N], 9[C],
GLU	226	CD	12	3	3[C], 4[N], 5[O],
LYS	229	CD	22	3	16[O], 5[P], 1[C],
LYS	229	CG	8	3	1[P], 7[O],
LYS	229	CE	25	3	16[O], 6[P], 1[N], 2[C],
LYS	229	NZ	43	3	8[P], 24[O], 8[C], 3[N],
Total = 116


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