Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: 137_P_8(1JCM) / Model_65(1JCM/P) = [7.7]	Download	644.58	26.17	MSQEFLARILEQKAREVEQMKLEQIQPLRQTYRLAEFLKNHQDCLQVIAEVKKASPSLGDINLDVDIVQQAQTYEENGAVMISVLTDEVFFKGHLDYLREISSQVEIPTLNKDFIIDEKQIIRARNAGATVILLIVAALSEERLKELYDYATELGLEVLVETHNLAELEVAHRLGAEIIGVNNRNLTTFEVDLQTSVDLAPYFEEGRYYISESAIFTGQDAERLAPYFNGILVGTALMQAENVVQRIKELQIDKG
Complex: IGP_A_2(3T44) / Model_7(3T44/A) = [6.5]	Download	570.07	25.58	MSQEFLARILEQKAREVEQMKLEQIQPLRQTYRLAEFLKNHQDCLQVIAEVKKASPSLGDINLDVDIVQQAQTYEENGAVMISVLTDEVFFKGHLDYLREISSQVEIPTLNKDFIIDEKQIIRARNAGATVILLIVAALSEERLKELYDYATELGLEVLVETHNLAELEVAHRLGAEIIGVNNRNLTTFEVDLQTSVDLAPYFEEGRYYISESAIFTGQDAERLAPYFNGILVGTALMQAENVVQRIKELQIDKG
Complex: 4RG_A_2(3T55) / Model_8(3T55/A) = [5.6]	Download	494.95	15.29	MSQEFLARILEQKAREVEQMKLEQIQPLRQTYRLAEFLKNHQDCLQVIAEVKKASPSLGDINLDVDIVQQAQTYEENGAVMISVLTDEVFFKGHLDYLREISSQVEIPTLNKDFIIDEKQIIRARNAGATVILLIVAALSEERLKELYDYATELGLEVLVETHNLAELEVAHRLGAEIIGVNNRNLTTFEVDLQTSVDLAPYFEEGRYYISESAIFTGQDAERLAPYFNGILVGTALMQAENVVQRIKELQIDKG
Complex: BE2_A_3(3T44) / Model_7(3T44/A) = [3.3]	Download	467.91	22.76	MSQEFLARILEQKAREVEQMKLEQIQPLRQTYRLAEFLKNHQDCLQVIAEVKKASPSLGDINLDVDIVQQAQTYEENGAVMISVLTDEVFFKGHLDYLREISSQVEIPTLNKDFIIDEKQIIRARNAGATVILLIVAALSEERLKELYDYATELGLEVLVETHNLAELEVAHRLGAEIIGVNNRNLTTFEVDLQTSVDLAPYFEEGRYYISESAIFTGQDAERLAPYFNGILVGTALMQAENVVQRIKELQIDKG
Complex: 5RG_A_2(3T78) / Model_9(3T78/A) = [3.2]	Download	473.49	19.23	MSQEFLARILEQKAREVEQMKLEQIQPLRQTYRLAEFLKNHQDCLQVIAEVKKASPSLGDINLDVDIVQQAQTYEENGAVMISVLTDEVFFKGHLDYLREISSQVEIPTLNKDFIIDEKQIIRARNAGATVILLIVAALSEERLKELYDYATELGLEVLVETHNLAELEVAHRLGAEIIGVNNRNLTTFEVDLQTSVDLAPYFEEGRYYISESAIFTGQDAERLAPYFNGILVGTALMQAENVVQRIKELQIDKG
Consensus [pKd Mean = 5.26]	-	530 (s=67)	21 (s=4)	MSQEFLARILEQKAREVEQMKLEQIQPLRQTYRLAEFLKNHQDCLQVIAEVKKASPSLGDINLDVDIVQQAQTYEENGAVMISVLTDEVFFKGHLDYLREISSQVEIPTLNKDFIIDEKQIIRARNAGATVILLIVAALSEERLKELYDYATELGLEVLVETHNLAELEVAHRLGAEIIGVNNRNLTTFEVDLQTSVDLAPYFEEGRYYISESAIFTGQDAERLAPYFNGILVGTALMQAENVVQRIKELQIDKG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	5	CG	3	5	3[C],
PHE	5	CD1	2	5	2[C],
PHE	5	CE2	2	5	2[C],
PHE	5	CE1	1	5	1[C],
PHE	5	CD2	2	5	2[C],
LEU	6	CD2	3	5	3[C],
LEU	6	CG	4	5	4[C],
LEU	6	CD1	6	5	6[C],
ILE	9	CG2	5	5	5[C],
ILE	9	CD1	9	5	8[C], 1[O],
ILE	9	CG1	6	5	6[C],
GLU	50	CD	46	5	26[C], 3[N], 15[O], 2[P],
GLU	50	OE1	54	5	16[O], 2[P], 3[N], 33[C],
GLU	50	OE2	45	5	26[C], 3[N], 2[P], 14[O],
GLU	50	CG	33	5	19[C], 2[P], 11[O], 1[N],
LYS	52	CE	61	5	2[P], 21[O], 2[N], 36[C],
LYS	52	CD	70	5	3[N], 21[O], 2[P], 44[C],
LYS	52	CG	46	5	2[P], 12[O], 2[N], 30[C],
LYS	52	NZ	70	5	3[N], 2[P], 21[O], 44[C],
SER	55	OG	52	5	33[C], 2[P], 15[O], 2[N],
PRO	56	CD	48	5	2[N], 10[O], 35[C], 1[F],
PRO	56	CG	41	5	7[O], 2[N], 31[C], 1[F],
SER	57	OG	50	5	2[N], 2[P], 15[O], 31[C],
LEU	58	CD2	14	5	3[C], 1[N], 9[O], 1[P],
LEU	58	CD1	29	5	2[N], 16[O], 2[P], 9[C],
LEU	58	CG	23	5	8[C], 1[N], 12[O], 2[P],
ILE	61	CG2	2	5	2[O],
ILE	61	CD1	19	5	3[C], 2[P], 13[O], 1[N],
ILE	61	CG1	5	5	5[O],
SER	83	OG	27	5	5[O], 1[N], 21[C],
LEU	85	CD1	49	5	3[N], 7[O], 39[C],
LEU	85	CG	37	5	5[O], 2[N], 30[C],
LEU	85	CD2	45	5	34[C], 9[O], 2[N],
THR	86	OG1	3	5	3[C],
ASP	87	OD1	3	5	3[C],
ASP	87	OD2	16	5	15[C], 1[F],
ASP	87	CG	7	5	7[C],
PHE	90	CD2	8	5	7[C], 1[O],
PHE	90	CG	13	5	11[C], 1[F], 1[O],
PHE	90	CE1	2	5	2[C],
PHE	90	CE2	3	5	3[C],
PHE	90	CZ	1	5	1[C],
PHE	90	CD1	10	5	9[C], 1[F],
PHE	91	CG	58	5	1[F], 44[C], 11[O], 2[N],
PHE	91	CE1	59	5	44[C], 1[F], 11[O], 3[N],
PHE	91	CZ	61	5	1[F], 46[C], 11[O], 3[N],
PHE	91	CD2	65	5	3[N], 13[O], 1[F], 48[C],
PHE	91	CE2	67	5	1[F], 49[C], 14[O], 3[N],
PHE	91	CD1	56	5	2[N], 11[O], 1[F], 42[C],
LEU	110	CD2	1	5	1[O],
ASN	111	OD1	2	5	2[C],
LYS	112	CD	36	5	28[C], 2[N], 6[O],
LYS	112	CE	43	5	8[O], 3[N], 32[C],
LYS	112	NZ	51	5	11[O], 2[P], 3[N], 35[C],
LYS	112	CG	35	5	27[C], 2[N], 6[O],
ASP	113	OD1	8	5	8[C],
ASP	113	OD2	3	5	3[C],
ASP	113	CG	6	5	6[C],
PHE	114	CE1	45	5	2[N], 2[O], 1[F], 40[C],
PHE	114	CD2	35	5	32[C], 1[F], 2[O],
PHE	114	CZ	55	5	44[C], 1[F], 3[N], 7[O],
PHE	114	CG	28	5	1[O], 1[F], 26[C],
PHE	114	CD1	36	5	31[C], 1[F], 2[N], 2[O],
PHE	114	CE2	45	5	2[O], 2[N], 40[C], 1[F],
ILE	115	CG1	1	5	1[C],
LEU	133	CD1	20	5	15[C], 1[N], 4[O],
LEU	133	CG	19	5	16[C], 1[N], 2[O],
LEU	133	CD2	34	5	4[O], 2[N], 1[F], 27[C],
ILE	135	CG1	23	5	20[C], 1[F], 1[O], 1[N],
ILE	135	CG2	13	5	10[C], 1[F], 1[N], 1[O],
ILE	135	CD1	33	5	2[O], 2[N], 28[C], 1[F],
LEU	159	CD1	1	5	1[N],
LEU	159	CD2	3	5	1[N], 2[O],
GLU	161	OE1	43	5	2[N], 6[O], 1[F], 34[C],
GLU	161	OE2	46	5	4[O], 2[N], 39[C], 1[F],
GLU	161	CD	39	5	32[C], 1[F], 2[N], 4[O],
GLU	161	CG	16	5	1[N], 4[O], 11[C],
HIS	163	CE1	1	5	1[C],
HIS	163	NE2	3	5	3[C],
ASN	182	ND2	66	5	14[O], 3[N], 1[F], 48[C],
ASN	182	OD1	59	5	2[P], 14[O], 3[N], 39[C], 1[F],
ASN	182	CG	59	5	12[O], 1[P], 3[N], 1[F], 42[C],
ASN	183	ND2	3	5	3[O],
ARG	184	CZ	62	5	1[F], 38[C], 19[O], 2[P], 2[N],
ARG	184	CG	54	5	35[C], 1[F], 1[P], 14[O], 3[N],
ARG	184	NE	66	5	1[F], 39[C], 21[O], 2[P], 3[N],
ARG	184	CD	67	5	3[N], 18[O], 2[P], 1[F], 43[C],
LEU	186	CD2	63	5	3[N], 12[O], 1[F], 47[C],
LEU	186	CG	52	5	1[F], 42[C], 6[O], 3[N],
LEU	186	CD1	53	5	45[C], 1[F], 4[O], 3[N],
PHE	189	CE1	26	5	5[O], 20[C], 1[F],
PHE	189	CD1	28	5	6[O], 21[C], 1[F],
PHE	189	CZ	32	5	1[F], 24[C], 7[O],
PHE	189	CD2	38	5	2[N], 7[O], 1[F], 28[C],
PHE	189	CG	33	5	25[C], 1[F], 7[O],
PHE	189	CE2	38	5	2[N], 7[O], 1[F], 28[C],
VAL	191	CG1	2	5	2[O],
VAL	191	CG2	11	5	1[P], 6[O], 4[C],
LEU	193	CD2	1	5	1[O],
ILE	210	CG2	1	5	1[O],
GLU	212	OE2	20	5	1[N], 6[O], 13[C],
GLU	212	CG	20	5	7[O], 1[N], 12[C],
GLU	212	CD	27	5	7[O], 1[N], 19[C],
GLU	212	OE1	32	5	8[O], 2[N], 22[C],
SER	213	OG	58	5	35[C], 3[N], 18[O], 2[P],
ILE	215	CG1	9	5	1[C], 6[O], 2[P],
ILE	215	CD1	12	5	8[O], 2[P], 2[C],
ILE	215	CG2	5	5	3[O], 2[P],
PHE	216	CE2	7	5	5[O], 2[P],
PHE	216	CG	4	5	1[P], 3[O],
PHE	216	CZ	5	5	1[P], 4[O],
PHE	216	CE1	4	5	3[O], 1[P],
PHE	216	CD2	6	5	5[O], 1[P],
PHE	216	CD1	4	5	1[P], 3[O],
TYR	227	CE2	1	5	1[O],
ILE	231	CG2	1	5	1[O],
LEU	232	CG	25	5	12[C], 2[P], 10[O], 1[N],
LEU	232	CD2	37	5	19[C], 2[P], 14[O], 2[N],
LEU	232	CD1	25	5	15[C], 1[N], 9[O],
VAL	233	CG1	14	5	2[P], 9[O], 3[C],
VAL	233	CG2	14	5	2[P], 9[O], 3[C],
THR	235	CG2	11	5	1[C], 8[O], 2[P],
THR	235	OG1	29	5	10[C], 1[N], 2[P], 16[O],
LEU	237	CD1	1	5	1[O],
LEU	237	CG	2	5	2[O],
MET	238	CG	3	5	1[P], 2[O],
GLN	239	NE2	1	5	1[O],
LEU	250	CD2	1	5	1[O],
Total = 128


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