Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: UCD_A_3(2AHG) / Model_13(2AHG/A) = [5.0]	Download	940.98	11.74	MLKAGGEMLDKVMFEEIIHPEKWINECYKELMEKEWNNEIERCRRHTERLIKRISNSQYQFPSECPIKGRYPLRDNIGWTEGFWTGINWLLFEKTGDPLFQQTAEKADIDFIHRIDCQIITNHHDLGFLYSLSTVADYKITGNRKMKEASIDAAETLLQRFWEKAGVIQAWGDPSDPSQQGRMIMDCCMNLPLLYWASEETGNQKYKKAAQAHIQNAADYLVREDGSTYHTFYMDVKDGKPRYGSTHQGYSDNSCWARGQAWGIYGFALSYRYLKEQKYFDLSKILANYFMNRLPEDTICYWDLIFDDSSREEKDTSSMVIMVCGLLELIESGLLDKTEKNLYQSAVWKIMRQLKERYATTEEEDGFLTQSVYNKPKNNGVNTPCIWGDYYYLEALVRMTSNWSSYW
Complex: SUGAR_B_4(2FV1) / Model_22(2FV1/B) = [4.5]	Download	-	-	MLKAGGEMLDKVMFEEIIHPEKWINECYKELMEKEWNNEIERCRRHTERLIKRISNSQYQFPSECPIKGRYPLRDNIGWTEGFWTGINWLLFEKTGDPLFQQTAEKADIDFIHRIDCQIITNHHDLGFLYSLSTVADYKITGNRKMKEASIDAAETLLQRFWEKAGVIQAWGDPSDPSQQGRMIMDCCMNLPLLYWASEETGNQKYKKAAQAHIQNAADYLVREDGSTYHTFYMDVKDGKPRYGSTHQGYSDNSCWARGQAWGIYGFALSYRYLKEQKYFDLSKILANYFMNRLPEDTICYWDLIFDDSSREEKDTSSMVIMVCGLLELIESGLLDKTEKNLYQSAVWKIMRQLKERYATTEEEDGFLTQSVYNKPKNNGVNTPCIWGDYYYLEALVRMTSNWSSYW
Consensus [pKd Mean = 4.75]	-	940 (s=0)	11 (s=0)	MLKAGGEMLDKVMFEEIIHPEKWINECYKELMEKEWNNEIERCRRHTERLIKRISNSQYQFPSECPIKGRYPLRDNIGWTEGFWTGINWLLFEKTGDPLFQQTAEKADIDFIHRIDCQIITNHHDLGFLYSLSTVADYKITGNRKMKEASIDAAETLLQRFWEKAGVIQAWGDPSDPSQQGRMIMDCCMNLPLLYWASEETGNQKYKKAAQAHIQNAADYLVREDGSTYHTFYMDVKDGKPRYGSTHQGYSDNSCWARGQAWGIYGFALSYRYLKEQKYFDLSKILANYFMNRLPEDTICYWDLIFDDSSREEKDTSSMVIMVCGLLELIESGLLDKTEKNLYQSAVWKIMRQLKERYATTEEEDGFLTQSVYNKPKNNGVNTPCIWGDYYYLEALVRMTSNWSSYW

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
SER	63	OG	1	2	1[O],
GLU	64	OE1	5	2	4[O], 1[C],
GLU	64	OE2	4	2	2[O], 2[C],
GLU	64	CD	1	2	1[O],
ARG	74	CD	1	2	1[O],
ARG	74	CZ	6	2	3[C], 3[O],
ARG	74	NE	1	2	1[O],
TRP	79	NE1	51	2	28[C], 21[O], 2[N],
TRP	79	CE3	39	2	2[N], 14[O], 23[C],
TRP	79	CD2	46	2	2[N], 26[C], 18[O],
TRP	79	CZ2	46	2	2[N], 27[C], 17[O],
TRP	79	CD1	51	2	2[N], 28[C], 21[O],
TRP	79	CE2	49	2	28[C], 19[O], 2[N],
TRP	79	CG	48	2	19[O], 27[C], 2[N],
TRP	79	CZ3	35	2	2[N], 14[O], 19[C],
THR	80	OG1	1	2	1[O],
THR	80	CG2	27	2	16[C], 10[O], 1[N],
PHE	83	CZ	9	2	5[C], 4[O],
PHE	83	CE2	12	2	4[O], 8[C],
ILE	120	CG2	10	2	6[C], 2[O], 2[N],
HIS	123	CD2	24	2	14[C], 8[O], 2[N],
HIS	123	CG	22	2	2[N], 6[O], 14[C],
HIS	123	ND1	10	2	5[C], 3[O], 2[N],
HIS	123	CE1	10	2	5[C], 3[O], 2[N],
HIS	123	NE2	20	2	2[N], 6[O], 12[C],
HIS	124	CD2	28	2	2[N], 17[C], 9[O],
HIS	124	NE2	33	2	2[N], 21[C], 10[O],
HIS	124	ND1	19	2	6[O], 12[C], 1[N],
HIS	124	CG	20	2	1[N], 7[O], 12[C],
HIS	124	CE1	28	2	18[C], 9[O], 1[N],
ASP	125	CG	36	2	2[N], 22[C], 12[O],
ASP	125	OD1	33	2	20[C], 11[O], 2[N],
ASP	125	OD2	44	2	25[C], 17[O], 2[N],
PHE	128	CZ	19	2	12[C], 7[O],
PHE	128	CE2	17	2	9[C], 8[O],
PHE	128	CG	11	2	8[C], 3[O],
PHE	128	CD2	14	2	8[C], 6[O],
PHE	128	CD1	12	2	4[O], 8[C],
PHE	128	CE1	16	2	10[C], 6[O],
LEU	129	CD2	1	2	1[O],
LEU	129	CD1	1	2	1[O],
LEU	129	CG	1	2	1[O],
TRP	171	NE1	34	2	20[C], 12[O], 2[N],
TRP	171	CE3	29	2	2[N], 10[O], 17[C],
TRP	171	CD1	34	2	20[C], 12[O], 2[N],
TRP	171	CD2	33	2	19[C], 12[O], 2[N],
TRP	171	CZ2	36	2	22[C], 12[O], 2[N],
TRP	171	CG	32	2	2[N], 18[C], 12[O],
TRP	171	CZ3	27	2	1[N], 8[O], 18[C],
TRP	171	CE2	35	2	2[N], 12[O], 21[C],
GLN	179	CD	3	2	2[C], 1[O],
GLN	179	OE1	4	2	3[C], 1[O],
GLN	179	NE2	2	2	1[O], 1[C],
ILE	184	CG1	17	2	9[C], 8[O],
ILE	184	CD1	32	2	1[N], 20[C], 11[O],
ILE	184	CG2	23	2	12[C], 11[O],
ASP	186	OD1	28	2	1[N], 15[C], 12[O],
ASP	186	OD2	26	2	12[O], 14[C],
ASP	186	CG	28	2	15[C], 13[O],
CYS	187	SG	4	2	2[O], 2[C],
MET	189	CG	2	2	2[O],
ASN	190	ND2	10	2	6[C], 4[O],
ASN	190	CG	6	2	3[O], 3[C],
ASN	190	OD1	5	2	2[C], 3[O],
HIS	230	NE2	28	2	13[O], 15[C],
HIS	230	ND1	13	2	5[C], 8[O],
HIS	230	CE1	31	2	18[C], 13[O],
HIS	230	CD2	21	2	9[O], 12[C],
HIS	230	CG	8	2	4[C], 4[O],
HIS	247	ND1	13	2	6[O], 7[C],
HIS	247	CE1	22	2	13[C], 8[O], 1[N],
HIS	247	CG	10	2	5[C], 5[O],
HIS	247	CD2	15	2	7[O], 7[C], 1[N],
HIS	247	NE2	20	2	8[O], 11[C], 1[N],
GLN	248	OE1	45	2	19[O], 25[C], 1[N],
GLN	248	CG	32	2	19[C], 13[O],
GLN	248	CD	39	2	1[N], 23[C], 15[O],
GLN	248	NE2	39	2	1[N], 23[C], 15[O],
TRP	256	CE2	11	2	6[O], 5[C],
TRP	256	CG	6	2	2[C], 4[O],
TRP	256	CE3	12	2	6[O], 6[C],
TRP	256	CD2	9	2	5[O], 4[C],
TRP	256	CZ3	24	2	13[C], 11[O],
TRP	256	NE1	7	2	4[O], 3[C],
TRP	256	CZ2	23	2	10[O], 13[C],
TRP	256	CD1	5	2	4[O], 1[C],
ARG	258	CD	14	2	6[O], 8[C],
ARG	258	CG	13	2	7[C], 6[O],
ARG	258	CZ	18	2	7[O], 11[C],
ARG	258	NE	22	2	13[C], 9[O],
TRP	262	CE3	12	2	8[C], 4[O],
TRP	262	CD2	15	2	8[C], 7[O],
TRP	262	CZ2	20	2	12[C], 8[O],
TRP	262	CD1	19	2	11[C], 8[O],
TRP	262	CE2	20	2	8[O], 12[C],
TRP	262	CZ3	12	2	4[O], 8[C],
TRP	262	CG	14	2	6[O], 8[C],
TRP	262	NE1	21	2	9[O], 12[C],
ASP	315	OD2	6	2	4[O], 2[C],
SER	317	OG	6	2	4[O], 2[C],
ILE	321	CG1	1	2	1[O],
ILE	321	CD1	4	2	2[C], 2[O],
TYR	373	CE1	39	2	2[N], 22[C], 15[O],
TYR	373	CG	31	2	14[O], 17[C],
TYR	373	CD1	33	2	1[N], 13[O], 19[C],
TYR	373	CE2	40	2	17[O], 21[C], 2[N],
TYR	373	CZ	44	2	16[O], 26[C], 2[N],
TYR	373	CD2	36	2	16[O], 20[C],
ASN	374	OD1	37	2	20[C], 16[O], 1[N],
ASN	374	ND2	34	2	15[O], 18[C], 1[N],
ASN	374	CG	33	2	17[C], 16[O],
LYS	377	CD	13	2	5[O], 8[C],
LYS	377	CE	13	2	7[C], 6[O],
LYS	377	CG	8	2	4[C], 4[O],
LYS	377	NZ	23	2	11[C], 11[O], 1[N],
ASN	379	ND2	12	2	6[O], 6[C],
ASN	379	CG	9	2	6[C], 3[O],
ASN	379	OD1	5	2	3[C], 2[O],
TRP	387	NE1	12	2	6[C], 6[O],
TRP	387	CE2	12	2	6[C], 6[O],
TRP	387	CD1	10	2	4[O], 6[C],
TRP	387	CZ2	13	2	7[O], 6[C],
TRP	387	CZ3	15	2	7[O], 8[C],
TRP	387	CD2	12	2	6[O], 6[C],
TRP	387	CE3	12	2	6[C], 6[O],
TRP	387	CG	10	2	4[O], 6[C],
Total = 126


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