Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: NDP_G_7(1PGO) / Model_12(1PGO/A) = [7.6]	Download	2525.82	21.89	MTKANFGVVGMAVMGRNLALNIESRGYTVAIYNRSKEKTEDVIACHPEKNFVPSYDVESFVNSIEKPRRIMLMVQAGPGTDATIQALLPHLDKGDILIDGGNTFYKDTIRRNEELANSGINFIGTGVSGGEKGALEGPSIMPGGQKEAYELVADVLEEISAKAPEDGKPCVTYIGPDGAGHYVKMVHNGIEYGDMQLIAESYDLMQHLLGLSAEDMAEIFTEWNKGELDSYLIEITADILSRKDDEGQDGPIVDYILDAAGNKGTGKWTSQSSLDLGVPLSLITESVFARYISTYKEERVHASKVLPKPAAFNFEGDKAELIEKIRQALYFSKIISYAQGFAQLRVASKENNWNLPFADIASIWRDGCIIRSRFLQKITDAYNRDADLANLLLDEYFLDVTAKYQQAVRDIVALAVQAGVPVPTFSAAITYFDSYRSADLPANLIQAQRDYFGAHTYQRKDKEGTFHYSWYDEK
Complex: ATR_B_4(3FWN) / Model_27(3FWN/B) = [6.8]	Download	1267.09	46.73	MTKANFGVVGMAVMGRNLALNIESRGYTVAIYNRSKEKTEDVIACHPEKNFVPSYDVESFVNSIEKPRRIMLMVQAGPGTDATIQALLPHLDKGDILIDGGNTFYKDTIRRNEELANSGINFIGTGVSGGEKGALEGPSIMPGGQKEAYELVADVLEEISAKAPEDGKPCVTYIGPDGAGHYVKMVHNGIEYGDMQLIAESYDLMQHLLGLSAEDMAEIFTEWNKGELDSYLIEITADILSRKDDEGQDGPIVDYILDAAGNKGTGKWTSQSSLDLGVPLSLITESVFARYISTYKEERVHASKVLPKPAAFNFEGDKAELIEKIRQALYFSKIISYAQGFAQLRVASKENNWNLPFADIASIWRDGCIIRSRFLQKITDAYNRDADLANLLLDEYFLDVTAKYQQAVRDIVALAVQAGVPVPTFSAAITYFDSYRSADLPANLIQAQRDYFGAHTYQRKDKEGTFHYSWYDEK
Complex: 6PG_A_3(3FWN) / Model_6(3FWN/A) = [4.6]	Download	796.83	7.56	MTKANFGVVGMAVMGRNLALNIESRGYTVAIYNRSKEKTEDVIACHPEKNFVPSYDVESFVNSIEKPRRIMLMVQAGPGTDATIQALLPHLDKGDILIDGGNTFYKDTIRRNEELANSGINFIGTGVSGGEKGALEGPSIMPGGQKEAYELVADVLEEISAKAPEDGKPCVTYIGPDGAGHYVKMVHNGIEYGDMQLIAESYDLMQHLLGLSAEDMAEIFTEWNKGELDSYLIEITADILSRKDDEGQDGPIVDYILDAAGNKGTGKWTSQSSLDLGVPLSLITESVFARYISTYKEERVHASKVLPKPAAFNFEGDKAELIEKIRQALYFSKIISYAQGFAQLRVASKENNWNLPFADIASIWRDGCIIRSRFLQKITDAYNRDADLANLLLDEYFLDVTAKYQQAVRDIVALAVQAGVPVPTFSAAITYFDSYRSADLPANLIQAQRDYFGAHTYQRKDKEGTFHYSWYDEK
Complex: GLO_A_3(2ZYD) / Model_28(2ZYD/B) = [3.2]	Download	639.73	11.24	MTKANFGVVGMAVMGRNLALNIESRGYTVAIYNRSKEKTEDVIACHPEKNFVPSYDVESFVNSIEKPRRIMLMVQAGPGTDATIQALLPHLDKGDILIDGGNTFYKDTIRRNEELANSGINFIGTGVSGGEKGALEGPSIMPGGQKEAYELVADVLEEISAKAPEDGKPCVTYIGPDGAGHYVKMVHNGIEYGDMQLIAESYDLMQHLLGLSAEDMAEIFTEWNKGELDSYLIEITADILSRKDDEGQDGPIVDYILDAAGNKGTGKWTSQSSLDLGVPLSLITESVFARYISTYKEERVHASKVLPKPAAFNFEGDKAELIEKIRQALYFSKIISYAQGFAQLRVASKENNWNLPFADIASIWRDGCIIRSRFLQKITDAYNRDADLANLLLDEYFLDVTAKYQQAVRDIVALAVQAGVPVPTFSAAITYFDSYRSADLPANLIQAQRDYFGAHTYQRKDKEGTFHYSWYDEK
Consensus [pKd Mean = 5.55]	-	1307 (s=740)	21 (s=15)	MTKANFGVVGMAVMGRNLALNIESRGYTVAIYNRSKEKTEDVIACHPEKNFVPSYDVESFVNSIEKPRRIMLMVQAGPGTDATIQALLPHLDKGDILIDGGNTFYKDTIRRNEELANSGINFIGTGVSGGEKGALEGPSIMPGGQKEAYELVADVLEEISAKAPEDGKPCVTYIGPDGAGHYVKMVHNGIEYGDMQLIAESYDLMQHLLGLSAEDMAEIFTEWNKGELDSYLIEITADILSRKDDEGQDGPIVDYILDAAGNKGTGKWTSQSSLDLGVPLSLITESVFARYISTYKEERVHASKVLPKPAAFNFEGDKAELIEKIRQALYFSKIISYAQGFAQLRVASKENNWNLPFADIASIWRDGCIIRSRFLQKITDAYNRDADLANLLLDEYFLDVTAKYQQAVRDIVALAVQAGVPVPTFSAAITYFDSYRSADLPANLIQAQRDYFGAHTYQRKDKEGTFHYSWYDEK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	9	CG2	2	4	1[C], 1[N],
VAL	9	CG1	26	4	7[O], 13[C], 6[N],
MET	11	CG	10	4	1[P], 3[C], 6[O],
MET	11	CE	1	4	1[O],
MET	11	SD	5	4	5[O],
VAL	13	CG2	9	4	2[P], 7[O],
VAL	13	CG1	3	4	3[O],
MET	14	CE	32	4	1[N], 1[P], 17[C], 13[O],
MET	14	SD	28	4	12[O], 14[C], 1[P], 1[N],
MET	14	CG	26	4	10[O], 14[C], 1[P], 1[N],
TYR	32	CE2	3	4	1[C], 2[N],
TYR	32	CD2	3	4	1[C], 2[N],
TYR	32	CZ	2	4	1[C], 1[N],
ASN	33	ND2	39	4	5[N], 2[P], 14[O], 18[C],
ASN	33	CG	36	4	17[C], 13[O], 2[P], 4[N],
ASN	33	OD1	37	4	2[P], 6[N], 16[C], 13[O],
ARG	34	CD	41	4	2[P], 10[N], 17[C], 12[O],
ARG	34	CG	41	4	2[P], 10[N], 18[C], 11[O],
ARG	34	CZ	47	4	3[P], 10[N], 19[C], 15[O],
ARG	34	NE	44	4	19[C], 13[O], 2[P], 10[N],
SER	35	OG	21	4	9[O], 7[C], 2[P], 3[N],
GLU	37	CG	2	4	2[O],
GLU	37	OE2	4	4	3[O], 1[P],
GLU	37	CD	3	4	1[P], 2[O],
GLU	37	OE1	3	4	2[O], 1[P],
LYS	38	NZ	24	4	14[O], 6[C], 3[P], 1[N],
LYS	38	CD	20	4	6[C], 12[O], 2[P],
LYS	38	CE	24	4	4[P], 6[C], 14[O],
LYS	38	CG	16	4	10[O], 4[C], 2[P],
THR	39	OG1	2	4	2[O],
VAL	57	CG2	1	4	1[C],
LEU	72	CD2	3	4	2[N], 1[C],
MET	73	CG	4	4	2[O], 1[C], 1[P],
MET	73	SD	6	4	1[P], 2[C], 3[O],
MET	73	CE	13	4	1[N], 1[P], 7[C], 4[O],
VAL	74	CG1	48	4	4[P], 10[N], 14[O], 20[C],
VAL	74	CG2	47	4	3[P], 10[N], 14[O], 20[C],
GLN	75	CG	50	4	20[C], 17[O], 9[N], 4[P],
GLN	75	NE2	33	4	5[N], 3[P], 13[C], 12[O],
GLN	75	CD	46	4	8[N], 3[P], 19[C], 16[O],
GLN	75	OE1	51	4	10[N], 4[P], 19[C], 18[O],
PRO	78	CD	4	4	3[N], 1[C],
PRO	78	CG	4	4	1[C], 3[N],
THR	80	OG1	14	4	8[C], 1[O], 5[N],
THR	83	OG1	26	4	14[C], 3[O], 9[N],
THR	83	CG2	11	4	6[C], 5[N],
ASN	102	CG	39	4	2[N], 16[O], 21[C],
ASN	102	OD1	41	4	1[P], 2[N], 17[O], 21[C],
ASN	102	ND2	42	4	17[O], 22[C], 1[P], 2[N],
VAL	127	CG1	14	4	10[C], 3[O], 1[N],
VAL	127	CG2	4	4	2[C], 1[O], 1[N],
SER	128	OG	25	4	14[C], 9[O], 2[N],
GLU	131	CG	3	4	2[O], 1[C],
MET	141	SD	2	4	2[O],
MET	141	CE	8	4	3[O], 5[C],
LYS	184	CE	31	4	17[C], 12[O], 2[N],
LYS	184	CG	19	4	2[N], 10[C], 7[O],
LYS	184	NZ	37	4	21[C], 14[O], 2[N],
LYS	184	CD	21	4	2[N], 12[C], 7[O],
HIS	187	CG	13	4	1[N], 6[C], 6[O],
HIS	187	CD2	24	4	2[N], 8[O], 14[C],
HIS	187	NE2	25	4	2[N], 8[O], 15[C],
HIS	187	ND1	11	4	1[N], 5[O], 5[C],
HIS	187	CE1	15	4	1[N], 6[O], 8[C],
ASN	188	CG	38	4	2[N], 1[P], 19[C], 16[O],
ASN	188	OD1	38	4	16[O], 19[C], 1[P], 2[N],
ASN	188	ND2	42	4	20[C], 19[O], 2[N], 1[P],
GLU	191	CD	35	4	1[P], 1[N], 17[O], 16[C],
GLU	191	OE1	37	4	1[P], 2[N], 16[O], 18[C],
GLU	191	OE2	35	4	1[N], 1[P], 16[C], 17[O],
GLU	191	CG	29	4	1[N], 1[P], 14[C], 13[O],
TYR	192	CZ	20	4	7[C], 11[O], 1[N], 1[P],
TYR	192	CE2	13	4	1[P], 5[C], 7[O],
TYR	192	CD1	20	4	1[P], 1[N], 11[O], 7[C],
TYR	192	CD2	13	4	7[O], 5[C], 1[P],
TYR	192	CE1	27	4	1[P], 1[N], 13[O], 12[C],
TYR	192	CG	13	4	1[P], 5[C], 7[O],
MET	195	SD	14	4	8[C], 5[O], 1[P],
MET	195	CG	4	4	1[C], 3[O],
MET	195	CE	13	4	6[O], 6[C], 1[P],
ASN	262	CG	10	4	1[P], 3[C], 6[O],
ASN	262	ND2	11	4	7[O], 3[C], 1[P],
ASN	262	OD1	7	4	1[P], 2[C], 4[O],
LYS	263	CG	37	4	20[O], 14[C], 2[P], 1[N],
LYS	263	CD	29	4	3[P], 9[C], 17[O],
LYS	263	NZ	17	4	3[P], 12[O], 2[C],
LYS	263	CE	27	4	3[P], 8[C], 16[O],
THR	265	OG1	34	4	15[O], 16[C], 1[P], 2[N],
THR	265	CG2	25	4	11[O], 12[C], 1[P], 1[N],
ARG	290	NE	12	4	1[P], 7[O], 4[C],
ARG	290	CZ	14	4	1[P], 5[C], 8[O],
ARG	290	CD	9	4	1[P], 2[C], 6[O],
ARG	290	CG	4	4	3[O], 1[C],
CYS	368	SG	3	4	1[C], 2[O],
ILE	369	CG1	27	4	10[O], 15[C], 2[N],
ILE	369	CD1	29	4	2[N], 17[C], 10[O],
ILE	369	CG2	20	4	1[N], 11[C], 8[O],
ILE	370	CG1	2	4	2[O],
ILE	370	CG2	4	4	3[O], 1[C],
Total = 99


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