Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: GNP_A_2(4LBV) / Model_13(4LBV/A) = [9.6]	Download	748.29	16.37	MAKEHYDRSKPHVNIGTIGHVDHGKTTLTAAITTVLGKKGLANPQDYASIDAAPEERERGITINTAHVEYETEKRHYAHIDAPGHADYVKNMITGAAQMDGAILVVSATDGPMPQTREHILLSRQVGVKYLIVFLNKVDLVDDEELIDLVEMEVRELLSEYGFPGDDTPVIKGSALKALQGDPDAEAAIMELMDTVDEYIPTPERDTDKPLLLPVEDVFSITGRGTVASGRIDRGAVRVGDEVEIVGIKPETQKAVVTGVEMFRKTLDYGEAGDNVGVLLRGIQRDDIERGQVLAKPGSITPHTKFKAEVYVLTKEEGGRHTPFFNNYRPQFYFRTTDVTGTITLPEDTEMVMPGDNVTIDVDLIHPIAVENGTTFSIREGGRTVGSGIVTEIEA
Complex: GDP_A_6(1D8T) / Model_52(1D8T/A) = [8.7]	Download	974.41	22.47	MAKEHYDRSKPHVNIGTIGHVDHGKTTLTAAITTVLGKKGLANPQDYASIDAAPEERERGITINTAHVEYETEKRHYAHIDAPGHADYVKNMITGAAQMDGAILVVSATDGPMPQTREHILLSRQVGVKYLIVFLNKVDLVDDEELIDLVEMEVRELLSEYGFPGDDTPVIKGSALKALQGDPDAEAAIMELMDTVDEYIPTPERDTDKPLLLPVEDVFSITGRGTVASGRIDRGAVRVGDEVEIVGIKPETQKAVVTGVEMFRKTLDYGEAGDNVGVLLRGIQRDDIERGQVLAKPGSITPHTKFKAEVYVLTKEEGGRHTPFFNNYRPQFYFRTTDVTGTITLPEDTEMVMPGDNVTIDVDLIHPIAVENGTTFSIREGGRTVGSGIVTEIEA
Complex: GCP_A_26(4M53) / Model_90(4M53/A) = [8.5]	Download	983.61	22.22	MAKEHYDRSKPHVNIGTIGHVDHGKTTLTAAITTVLGKKGLANPQDYASIDAAPEERERGITINTAHVEYETEKRHYAHIDAPGHADYVKNMITGAAQMDGAILVVSATDGPMPQTREHILLSRQVGVKYLIVFLNKVDLVDDEELIDLVEMEVRELLSEYGFPGDDTPVIKGSALKALQGDPDAEAAIMELMDTVDEYIPTPERDTDKPLLLPVEDVFSITGRGTVASGRIDRGAVRVGDEVEIVGIKPETQKAVVTGVEMFRKTLDYGEAGDNVGVLLRGIQRDDIERGQVLAKPGSITPHTKFKAEVYVLTKEEGGRHTPFFNNYRPQFYFRTTDVTGTITLPEDTEMVMPGDNVTIDVDLIHPIAVENGTTFSIREGGRTVGSGIVTEIEA
Consensus [pKd Mean = 8.93]	-	902 (s=108)	20 (s=2)	MAKEHYDRSKPHVNIGTIGHVDHGKTTLTAAITTVLGKKGLANPQDYASIDAAPEERERGITINTAHVEYETEKRHYAHIDAPGHADYVKNMITGAAQMDGAILVVSATDGPMPQTREHILLSRQVGVKYLIVFLNKVDLVDDEELIDLVEMEVRELLSEYGFPGDDTPVIKGSALKALQGDPDAEAAIMELMDTVDEYIPTPERDTDKPLLLPVEDVFSITGRGTVASGRIDRGAVRVGDEVEIVGIKPETQKAVVTGVEMFRKTLDYGEAGDNVGVLLRGIQRDDIERGQVLAKPGSITPHTKFKAEVYVLTKEEGGRHTPFFNNYRPQFYFRTTDVTGTITLPEDTEMVMPGDNVTIDVDLIHPIAVENGTTFSIREGGRTVGSGIVTEIEA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	17	OG1	7	3	2[P], 5[O],
THR	17	CG2	7	3	1[P], 6[O],
HIS	20	CG	3	3	3[O],
HIS	20	ND1	1	3	1[O],
HIS	20	CD2	3	3	3[O],
VAL	21	CG1	22	3	1[N], 2[C], 6[P], 13[O],
VAL	21	CG2	26	3	6[P], 3[C], 1[N], 16[O],
ASP	22	OD1	59	3	8[P], 17[C], 2[N], 32[O],
ASP	22	CG	59	3	32[O], 8[P], 17[C], 2[N],
ASP	22	OD2	53	3	28[O], 15[C], 2[N], 8[P],
HIS	23	CD2	18	3	3[P], 3[C], 1[N], 11[O],
HIS	23	ND1	3	3	3[O],
HIS	23	CG	14	3	9[O], 1[C], 1[N], 3[P],
HIS	23	NE2	3	3	3[O],
HIS	23	CE1	2	3	2[O],
LYS	25	CE	32	3	22[O], 8[P], 1[C], 1[N],
LYS	25	CD	29	3	19[O], 8[P], 1[N], 1[C],
LYS	25	CG	35	3	25[O], 1[N], 1[C], 8[P],
LYS	25	NZ	38	3	1[N], 4[C], 8[P], 25[O],
THR	26	OG1	38	3	25[O], 8[P], 4[C], 1[N],
THR	26	CG2	34	3	3[C], 1[N], 8[P], 22[O],
THR	27	CG2	72	3	27[O], 30[C], 12[N], 3[P],
THR	27	OG1	81	3	6[P], 31[C], 13[N], 31[O],
LEU	28	CG	2	3	2[N],
LEU	28	CD1	5	3	2[N], 3[O],
THR	29	OG1	6	3	6[O],
LEU	36	CG	2	3	2[O],
LEU	36	CD1	5	3	4[O], 1[P],
TYR	47	CE2	29	3	9[C], 4[P], 16[O],
TYR	47	CD2	20	3	11[O], 2[P], 7[C],
TYR	47	CZ	41	3	21[O], 5[P], 3[N], 12[C],
TYR	47	CD1	34	3	15[O], 4[P], 3[N], 12[C],
TYR	47	CE1	43	3	21[O], 5[N], 12[C], 5[P],
TYR	47	CG	21	3	6[C], 2[P], 13[O],
ILE	50	CG2	3	3	3[O],
ASP	51	CG	18	3	1[N], 5[P], 12[O],
ASP	51	OD1	21	3	14[O], 1[C], 1[N], 5[P],
ASP	51	OD2	19	3	13[O], 4[P], 1[C], 1[N],
GLU	56	OE2	1	3	1[O],
ILE	61	CG1	5	3	1[N], 1[P], 3[O],
ILE	61	CG2	8	3	5[O], 2[P], 1[N],
ILE	61	CD1	5	3	1[P], 1[N], 3[O],
THR	62	OG1	13	3	9[O], 1[N], 3[P],
THR	62	CG2	9	3	1[N], 2[P], 6[O],
ILE	63	CG1	1	3	1[O],
ASP	81	OD1	31	3	21[O], 8[P], 1[C], 1[N],
ASP	81	OD2	30	3	20[O], 8[P], 1[C], 1[N],
ASP	81	CG	24	3	1[N], 1[C], 5[P], 17[O],
PRO	83	CG	8	3	6[O], 2[P],
PRO	83	CD	8	3	6[O], 2[P],
HIS	85	ND1	2	3	2[O],
HIS	85	CG	6	3	2[P], 4[O],
HIS	85	CD2	6	3	2[P], 4[O],
HIS	85	NE2	1	3	1[O],
TYR	88	CE1	4	3	1[P], 3[O],
TYR	88	CD2	3	3	3[O],
TYR	88	CE2	5	3	1[P], 4[O],
TYR	88	CD1	4	3	3[O], 1[P],
TYR	88	CG	2	3	2[O],
TYR	88	CZ	5	3	4[O], 1[P],
VAL	105	CG2	10	3	3[P], 7[O],
VAL	105	CG1	25	3	5[P], 4[C], 3[N], 13[O],
SER	107	OG	34	3	5[O], 13[N], 16[C],
THR	109	OG1	15	3	9[N], 6[C],
THR	109	CG2	13	3	9[N], 4[C],
GLN	115	OE1	2	3	2[O],
HIS	119	NE2	2	3	2[O],
HIS	119	ND1	2	3	2[O],
HIS	119	CE1	5	3	4[O], 1[P],
PHE	134	CE2	12	3	3[N], 6[C], 3[O],
PHE	134	CD2	8	3	3[O], 2[C], 3[N],
PHE	134	CZ	8	3	3[C], 2[N], 3[O],
PHE	134	CE1	1	3	1[O],
ASN	136	OD1	39	3	6[O], 15[N], 18[C],
ASN	136	CG	48	3	15[O], 18[C], 15[N],
ASN	136	ND2	72	3	21[O], 6[P], 15[N], 30[C],
LYS	137	CD	65	3	18[O], 30[C], 15[N], 2[P],
LYS	137	NZ	81	3	28[O], 31[C], 16[N], 6[P],
LYS	137	CE	78	3	6[P], 30[C], 15[N], 27[O],
LYS	137	CG	57	3	30[C], 15[N], 12[O],
VAL	138	CG2	6	3	2[O], 2[C], 2[N],
VAL	138	CG1	5	3	3[O], 1[N], 1[C],
ASP	139	OD2	36	3	3[O], 18[C], 15[N],
ASP	139	OD1	36	3	15[N], 18[C], 3[O],
ASP	139	CG	33	3	3[O], 15[N], 15[C],
LEU	140	CD2	25	3	3[O], 12[C], 10[N],
LEU	140	CG	29	3	13[C], 13[N], 3[O],
LEU	140	CD1	38	3	17[C], 15[N], 6[O],
SER	174	OG	33	3	15[N], 15[C], 3[O],
LEU	176	CG	56	3	27[C], 15[N], 14[O],
LEU	176	CD2	58	3	15[O], 15[N], 28[C],
LEU	176	CD1	59	3	17[O], 27[C], 15[N],
LYS	177	NZ	7	3	2[C], 5[N],
LYS	177	CG	19	3	3[O], 7[N], 9[C],
LYS	177	CD	14	3	3[O], 6[N], 5[C],
LYS	177	CE	14	3	2[O], 6[C], 6[N],
LEU	179	CD1	2	3	1[N], 1[O],
LEU	179	CG	1	3	1[O],
LEU	179	CD2	5	3	2[N], 1[C], 2[O],
GLN	180	CD	4	3	2[N], 2[C],
GLN	180	NE2	19	3	4[O], 9[C], 6[N],
Total = 101


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