Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C10_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 C10_S1
Complex: 6PR_A_8(2H3E) / Model_70(2H3E/A) = [7.3]	Download	428.97	6.26	MIIKSERISLKHLLTVEALTDQEVMGLIRRGQEFKQGANWTPQKRQYFATNLFFENSTRTHKSFDVAEKKLGLEVIEFEASTSSVQKGETLYDTVLTMSALGVDVAVIRHGDENYYDELIQSKTIQCSIINGGDGSGQHPTQCLLDLMTIYEEFGHFEGLKVAIVGDITHSRVAKSNMQMLKRLGAQVFFSGPREWYDDEFEVYGHYMPLDELLDQVDVMMMLRVQHERHDGKESFSKEGYHQEHGLTVERAKKLQKHAIIMHPAPVNRDVELADSLVEGLQSRIVQQMSNGVFVRMAILEAVLNGKA
Complex: 1IP_C_9(2IPO) / Model_67(2IPO/C) = [6.4]	Download	491.33	11.55	MIIKSERISLKHLLTVEALTDQEVMGLIRRGQEFKQGANWTPQKRQYFATNLFFENSTRTHKSFDVAEKKLGLEVIEFEASTSSVQKGETLYDTVLTMSALGVDVAVIRHGDENYYDELIQSKTIQCSIINGGDGSGQHPTQCLLDLMTIYEEFGHFEGLKVAIVGDITHSRVAKSNMQMLKRLGAQVFFSGPREWYDDEFEVYGHYMPLDELLDQVDVMMMLRVQHERHDGKESFSKEGYHQEHGLTVERAKKLQKHAIIMHPAPVNRDVELADSLVEGLQSRIVQQMSNGVFVRMAILEAVLNGKA
Complex: PAL_B_5(4BJH) / Model_143(4BJH/B) = [6.0]	Download	520.26	8.64	MIIKSERISLKHLLTVEALTDQEVMGLIRRGQEFKQGANWTPQKRQYFATNLFFENSTRTHKSFDVAEKKLGLEVIEFEASTSSVQKGETLYDTVLTMSALGVDVAVIRHGDENYYDELIQSKTIQCSIINGGDGSGQHPTQCLLDLMTIYEEFGHFEGLKVAIVGDITHSRVAKSNMQMLKRLGAQVFFSGPREWYDDEFEVYGHYMPLDELLDQVDVMMMLRVQHERHDGKESFSKEGYHQEHGLTVERAKKLQKHAIIMHPAPVNRDVELADSLVEGLQSRIVQQMSNGVFVRMAILEAVLNGKA
Complex: EOB_A_9(2FZG) / Model_74(2FZG/A) = [5.1]	Download	683.78	20.27	MIIKSERISLKHLLTVEALTDQEVMGLIRRGQEFKQGANWTPQKRQYFATNLFFENSTRTHKSFDVAEKKLGLEVIEFEASTSSVQKGETLYDTVLTMSALGVDVAVIRHGDENYYDELIQSKTIQCSIINGGDGSGQHPTQCLLDLMTIYEEFGHFEGLKVAIVGDITHSRVAKSNMQMLKRLGAQVFFSGPREWYDDEFEVYGHYMPLDELLDQVDVMMMLRVQHERHDGKESFSKEGYHQEHGLTVERAKKLQKHAIIMHPAPVNRDVELADSLVEGLQSRIVQQMSNGVFVRMAILEAVLNGKA
Complex: CP_A_4(3R7F) / Model_3(3R7F/A) = [4.5]	Download	365.63	13.94	MIIKSERISLKHLLTVEALTDQEVMGLIRRGQEFKQGANWTPQKRQYFATNLFFENSTRTHKSFDVAEKKLGLEVIEFEASTSSVQKGETLYDTVLTMSALGVDVAVIRHGDENYYDELIQSKTIQCSIINGGDGSGQHPTQCLLDLMTIYEEFGHFEGLKVAIVGDITHSRVAKSNMQMLKRLGAQVFFSGPREWYDDEFEVYGHYMPLDELLDQVDVMMMLRVQHERHDGKESFSKEGYHQEHGLTVERAKKLQKHAIIMHPAPVNRDVELADSLVEGLQSRIVQQMSNGVFVRMAILEAVLNGKA
Consensus [pKd Mean = 5.86]	-	497 (s=107)	12 (s=4)	MIIKSERISLKHLLTVEALTDQEVMGLIRRGQEFKQGANWTPQKRQYFATNLFFENSTRTHKSFDVAEKKLGLEVIEFEASTSSVQKGETLYDTVLTMSALGVDVAVIRHGDENYYDELIQSKTIQCSIINGGDGSGQHPTQCLLDLMTIYEEFGHFEGLKVAIVGDITHSRVAKSNMQMLKRLGAQVFFSGPREWYDDEFEVYGHYMPLDELLDQVDVMMMLRVQHERHDGKESFSKEGYHQEHGLTVERAKKLQKHAIIMHPAPVNRDVELADSLVEGLQSRIVQQMSNGVFVRMAILEAVLNGKA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	53	CE1	9	7	1[P], 8[O],
PHE	53	CD1	3	7	2[O], 1[P],
PHE	53	CZ	11	7	4[P], 7[O],
PHE	53	CD2	15	7	4[P], 1[C], 10[O],
PHE	53	CE2	29	7	6[P], 3[C], 20[O],
PHE	53	CG	5	7	5[O],
GLU	55	CG	12	7	1[P], 2[C], 9[O],
GLU	55	OE2	12	7	1[P], 3[C], 7[O], 1[N],
GLU	55	CD	24	7	14[O], 2[N], 2[P], 6[C],
GLU	55	OE1	34	7	3[P], 11[C], 2[N], 18[O],
ASN	56	CG	5	7	5[O],
ASN	56	ND2	4	7	4[O],
ASN	56	OD1	1	7	1[O],
SER	57	OG	76	7	8[P], 29[C], 31[O], 8[N],
THR	58	CG2	25	7	16[O], 5[P], 4[C],
THR	58	OG1	26	7	6[P], 4[C], 16[O],
ARG	59	NE	73	7	9[N], 29[O], 27[C], 8[P],
ARG	59	CZ	74	7	26[C], 8[P], 31[O], 9[N],
ARG	59	CD	62	7	7[P], 23[C], 7[N], 25[O],
ARG	59	CG	60	7	7[N], 26[O], 20[C], 7[P],
THR	60	OG1	88	7	8[P], 35[C], 35[O], 10[N],
THR	60	CG2	69	7	24[C], 7[P], 8[N], 30[O],
HIS	61	CG	5	7	5[O],
LYS	62	CD	2	7	2[O],
LYS	62	CG	4	7	4[O],
SER	63	OG	10	7	9[O], 1[C],
PHE	64	CD2	1	7	1[O],
ARG	109	CD	69	7	8[P], 22[C], 33[O], 6[N],
ARG	109	CG	37	7	6[P], 8[C], 22[O], 1[N],
ARG	109	CZ	90	7	8[P], 35[C], 36[O], 11[N],
ARG	109	NE	88	7	35[O], 11[N], 34[C], 8[P],
HIS	139	CD2	94	7	11[N], 37[O], 37[C], 9[P],
HIS	139	ND1	69	7	23[O], 10[N], 5[P], 31[C],
HIS	139	NE2	96	7	40[O], 11[N], 8[P], 37[C],
HIS	139	CG	76	7	37[C], 3[P], 11[N], 25[O],
HIS	139	CE1	83	7	35[C], 8[P], 29[O], 11[N],
THR	141	OG1	6	7	5[O], 1[C],
GLN	142	CG	65	7	36[C], 2[P], 10[N], 17[O],
GLN	142	CD	80	7	37[C], 7[P], 11[N], 25[O],
GLN	142	OE1	94	7	11[N], 37[O], 37[C], 9[P],
GLN	142	NE2	51	7	9[N], 11[O], 1[P], 30[C],
LEU	145	CD2	15	7	7[C], 5[O], 3[N],
LEU	145	CD1	6	7	2[C], 2[N], 2[O],
LEU	145	CG	4	7	1[C], 1[O], 2[N],
ASP	146	OD1	4	7	1[C], 2[N], 1[O],
ASP	146	OD2	5	7	2[N], 3[C],
ASP	167	OD1	4	7	1[C], 1[P], 2[O],
ASP	167	OD2	2	7	2[O],
ASP	167	CG	2	7	2[O],
SER	171	OG	38	7	4[N], 12[O], 21[C], 1[P],
ARG	172	CG	60	7	22[O], 9[N], 27[C], 2[P],
ARG	172	CD	59	7	21[O], 8[N], 29[C], 1[P],
ARG	172	NE	87	7	6[P], 36[C], 11[N], 34[O],
ARG	172	CZ	89	7	11[N], 34[O], 37[C], 7[P],
VAL	173	CG1	55	7	17[O], 9[N], 1[P], 28[C],
VAL	173	CG2	75	7	2[P], 36[C], 26[O], 11[N],
LEU	223	CG	18	7	1[P], 9[C], 1[N], 7[O],
LEU	223	CD1	14	7	7[O], 1[N], 5[C], 1[P],
LEU	223	CD2	38	7	1[P], 19[C], 11[O], 7[N],
ARG	224	NE	64	7	9[N], 23[O], 4[P], 28[C],
ARG	224	CZ	63	7	3[P], 28[C], 24[O], 8[N],
ARG	224	CD	44	7	21[C], 2[P], 16[O], 5[N],
ARG	224	CG	25	7	10[O], 2[N], 11[C], 2[P],
GLN	226	NE2	36	7	14[O], 5[N], 16[C], 1[P],
GLN	226	CD	33	7	1[P], 13[C], 5[N], 14[O],
GLN	226	CG	30	7	1[P], 13[C], 14[O], 2[N],
GLN	226	OE1	43	7	1[P], 17[C], 6[N], 19[O],
GLU	228	OE2	28	7	11[C], 4[N], 13[O],
GLU	228	CD	17	7	10[O], 2[N], 5[C],
GLU	228	OE1	16	7	2[N], 8[O], 6[C],
GLU	228	CG	3	7	2[O], 1[N],
ARG	229	CZ	20	7	2[N], 8[O], 10[C],
ARG	229	CG	1	7	1[O],
ARG	229	NE	24	7	12[C], 10[O], 2[N],
ARG	229	CD	12	7	6[O], 2[N], 4[C],
HIS	263	CG	14	7	1[P], 7[C], 6[O],
HIS	263	CE1	33	7	8[N], 9[O], 15[C], 1[P],
HIS	263	NE2	15	7	7[O], 7[C], 1[P],
HIS	263	ND1	36	7	1[P], 18[C], 8[N], 9[O],
HIS	263	CD2	7	7	6[O], 1[P],
PRO	264	CG	76	7	11[N], 27[O], 2[P], 36[C],
PRO	264	CD	60	7	11[N], 17[O], 1[P], 31[C],
PRO	266	CG	83	7	30[C], 9[P], 36[O], 8[N],
PRO	266	CD	98	7	41[O], 11[N], 9[P], 37[C],
ASN	268	CG	1	7	1[O],
ASN	268	OD1	1	7	1[O],
ASN	268	ND2	1	7	1[O],
GLU	272	CG	2	7	2[O],
GLU	272	CD	6	7	1[P], 5[O],
GLU	272	OE2	8	7	5[O], 1[P], 2[C],
GLU	272	OE1	4	7	3[O], 1[P],
ILE	285	CG2	1	7	1[O],
GLN	288	OE1	3	7	1[C], 1[N], 1[O],
GLN	288	NE2	2	7	1[C], 1[N],
GLN	288	CD	1	7	1[O],
MET	289	CG	12	7	7[C], 2[N], 3[O],
MET	289	SD	18	7	1[P], 8[C], 6[O], 3[N],
MET	289	CE	12	7	1[P], 5[C], 2[N], 4[O],
ARG	296	NE	11	7	2[C], 9[O],
ARG	296	CZ	35	7	13[C], 4[P], 14[O], 4[N],
Total = 100


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