Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: PPE_D_4(1WKH) / Model_38(1WKH/B) = [6.6]	Download	1137.57	20.08	MEQPISVTRSNFNDWMVPVFAPANFIPVRGEGSRIWDQENKEYIDFAGGIAVNALGHAHPVAVNALTEQAKKLWHVGNGYTNEPVLRLAKQLTENTFADKVFFCNSGAEANEAALKLARKVGLDSGVAGKSGIVAFNNAFHGRTLFTVSAGGQPKYSQDFAPLPNGISHVAYNDLEAAKAVINEQTCAVIVEPVQGEGGVIPADIEFLKGLRELCDQFGALLIFDEVQTGVGRTGALYAYMNYGVVPDVLTTAKALGGGFPVGAMLTTDKFAPHFSVGTHGTTYGGNPLASAVAGAVFEFINTPEVLEGVKHRHQYFLDALNALNAEYQVFDEIRGQGLLIGCVLKAEYAGKAKDITTWAGEEGLLALIAGPNVVRFTPSLIIPEQDIDEGIARLKRALAKLAK
Complex: P00_A_3(4JEW) / Model_5(4JEW/A) = [6.4]	Download	1048.99	22.00	MEQPISVTRSNFNDWMVPVFAPANFIPVRGEGSRIWDQENKEYIDFAGGIAVNALGHAHPVAVNALTEQAKKLWHVGNGYTNEPVLRLAKQLTENTFADKVFFCNSGAEANEAALKLARKVGLDSGVAGKSGIVAFNNAFHGRTLFTVSAGGQPKYSQDFAPLPNGISHVAYNDLEAAKAVINEQTCAVIVEPVQGEGGVIPADIEFLKGLRELCDQFGALLIFDEVQTGVGRTGALYAYMNYGVVPDVLTTAKALGGGFPVGAMLTTDKFAPHFSVGTHGTTYGGNPLASAVAGAVFEFINTPEVLEGVKHRHQYFLDALNALNAEYQVFDEIRGQGLLIGCVLKAEYAGKAKDITTWAGEEGLLALIAGPNVVRFTPSLIIPEQDIDEGIARLKRALAKLAK
Complex: PXG_B_6(4JEV) / Model_105(4JEV/B) = [6.0]	Download	1143.40	21.29	MEQPISVTRSNFNDWMVPVFAPANFIPVRGEGSRIWDQENKEYIDFAGGIAVNALGHAHPVAVNALTEQAKKLWHVGNGYTNEPVLRLAKQLTENTFADKVFFCNSGAEANEAALKLARKVGLDSGVAGKSGIVAFNNAFHGRTLFTVSAGGQPKYSQDFAPLPNGISHVAYNDLEAAKAVINEQTCAVIVEPVQGEGGVIPADIEFLKGLRELCDQFGALLIFDEVQTGVGRTGALYAYMNYGVVPDVLTTAKALGGGFPVGAMLTTDKFAPHFSVGTHGTTYGGNPLASAVAGAVFEFINTPEVLEGVKHRHQYFLDALNALNAEYQVFDEIRGQGLLIGCVLKAEYAGKAKDITTWAGEEGLLALIAGPNVVRFTPSLIIPEQDIDEGIARLKRALAKLAK
Complex: POI_C_3(1WKG) / Model_17(1WKG/A) = [5.7]	Download	1542.81	23.57	MEQPISVTRSNFNDWMVPVFAPANFIPVRGEGSRIWDQENKEYIDFAGGIAVNALGHAHPVAVNALTEQAKKLWHVGNGYTNEPVLRLAKQLTENTFADKVFFCNSGAEANEAALKLARKVGLDSGVAGKSGIVAFNNAFHGRTLFTVSAGGQPKYSQDFAPLPNGISHVAYNDLEAAKAVINEQTCAVIVEPVQGEGGVIPADIEFLKGLRELCDQFGALLIFDEVQTGVGRTGALYAYMNYGVVPDVLTTAKALGGGFPVGAMLTTDKFAPHFSVGTHGTTYGGNPLASAVAGAVFEFINTPEVLEGVKHRHQYFLDALNALNAEYQVFDEIRGQGLLIGCVLKAEYAGKAKDITTWAGEEGLLALIAGPNVVRFTPSLIIPEQDIDEGIARLKRALAKLAK
Complex: PLP_A_3(2PB2) / Model_8(2PB2/A) = [4.3]	Download	730.65	18.17	MEQPISVTRSNFNDWMVPVFAPANFIPVRGEGSRIWDQENKEYIDFAGGIAVNALGHAHPVAVNALTEQAKKLWHVGNGYTNEPVLRLAKQLTENTFADKVFFCNSGAEANEAALKLARKVGLDSGVAGKSGIVAFNNAFHGRTLFTVSAGGQPKYSQDFAPLPNGISHVAYNDLEAAKAVINEQTCAVIVEPVQGEGGVIPADIEFLKGLRELCDQFGALLIFDEVQTGVGRTGALYAYMNYGVVPDVLTTAKALGGGFPVGAMLTTDKFAPHFSVGTHGTTYGGNPLASAVAGAVFEFINTPEVLEGVKHRHQYFLDALNALNAEYQVFDEIRGQGLLIGCVLKAEYAGKAKDITTWAGEEGLLALIAGPNVVRFTPSLIIPEQDIDEGIARLKRALAKLAK
Consensus [pKd Mean = 5.80]	-	1120 (s=259)	21 (s=1)	MEQPISVTRSNFNDWMVPVFAPANFIPVRGEGSRIWDQENKEYIDFAGGIAVNALGHAHPVAVNALTEQAKKLWHVGNGYTNEPVLRLAKQLTENTFADKVFFCNSGAEANEAALKLARKVGLDSGVAGKSGIVAFNNAFHGRTLFTVSAGGQPKYSQDFAPLPNGISHVAYNDLEAAKAVINEQTCAVIVEPVQGEGGVIPADIEFLKGLRELCDQFGALLIFDEVQTGVGRTGALYAYMNYGVVPDVLTTAKALGGGFPVGAMLTTDKFAPHFSVGTHGTTYGGNPLASAVAGAVFEFINTPEVLEGVKHRHQYFLDALNALNAEYQVFDEIRGQGLLIGCVLKAEYAGKAKDITTWAGEEGLLALIAGPNVVRFTPSLIIPEQDIDEGIARLKRALAKLAK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	19	CG1	4	5	2[O], 2[C],
VAL	19	O	6	5	3[O], 3[C],
VAL	19	C	3	5	2[O], 1[C],
VAL	19	CB	1	5	1[O],
VAL	19	CG2	3	5	3[O],
PHE	20	CE1	16	5	7[C], 7[O], 2[N],
PHE	20	C	1	5	1[C],
PHE	20	N	3	5	1[O], 2[C],
PHE	20	CD2	20	5	2[N], 7[O], 11[C],
PHE	20	CA	3	5	1[O], 2[C],
PHE	20	CB	4	5	2[C], 1[O], 1[N],
PHE	20	CD1	9	5	3[C], 2[N], 4[O],
PHE	20	CZ	22	5	2[N], 7[O], 13[C],
PHE	20	CE2	25	5	16[C], 7[O], 2[N],
PHE	20	CG	13	5	6[C], 5[O], 2[N],
ALA	21	CA	1	5	1[C],
ALA	21	C	1	5	1[C],
ALA	21	CB	1	5	1[C],
ALA	21	N	2	5	2[C],
ALA	21	O	1	5	1[C],
GLY	49	O	19	5	3[O], 2[N], 14[C],
GLY	49	C	11	5	8[C], 1[N], 2[O],
ILE	50	CG2	67	5	18[O], 6[N], 41[C], 2[P],
ILE	50	CD1	56	5	2[P], 30[C], 6[N], 18[O],
ILE	50	CB	50	5	15[O], 6[N], 29[C],
ILE	50	C	31	5	3[N], 10[O], 18[C],
ILE	50	CA	35	5	8[O], 5[N], 22[C],
ILE	50	CG1	46	5	28[C], 6[N], 12[O],
ILE	50	O	50	5	32[C], 13[O], 5[N],
ILE	50	N	15	5	10[C], 1[N], 4[O],
ALA	51	CB	17	5	8[C], 2[N], 7[O],
ALA	51	CA	2	5	1[C], 1[O],
ALA	51	N	10	5	4[O], 6[C],
VAL	52	CG2	21	5	7[C], 2[P], 10[O], 2[N],
VAL	52	CG1	1	5	1[O],
ASN	105	C	19	5	14[O], 5[P],
ASN	105	O	21	5	16[O], 5[P],
ASN	105	CA	6	5	6[O],
ASN	105	CB	2	5	2[O],
SER	106	OG	35	5	20[O], 5[P], 10[C],
SER	106	O	40	5	20[O], 15[C], 5[P],
SER	106	CA	35	5	20[O], 5[P], 10[C],
SER	106	C	50	5	24[C], 5[P], 20[O], 1[N],
SER	106	CB	35	5	5[P], 10[C], 20[O],
SER	106	N	27	5	2[C], 5[P], 20[O],
GLY	107	C	73	5	39[C], 5[P], 22[O], 7[N],
GLY	107	O	70	5	39[C], 5[P], 20[O], 6[N],
GLY	107	CA	79	5	5[P], 40[C], 9[N], 25[O],
GLY	107	N	67	5	20[O], 7[N], 35[C], 5[P],
ALA	108	C	45	5	5[N], 20[O], 5[P], 15[C],
ALA	108	CB	57	5	25[C], 5[P], 21[O], 6[N],
ALA	108	N	70	5	9[N], 20[O], 5[P], 36[C],
ALA	108	CA	66	5	35[C], 5[P], 20[O], 6[N],
ALA	108	O	39	5	4[N], 15[O], 5[P], 15[C],
GLU	109	C	8	5	8[O],
GLU	109	CD	5	5	5[O],
GLU	109	OE1	4	5	4[O],
GLU	109	N	40	5	20[O], 15[C], 5[P],
GLU	109	CB	15	5	10[O], 5[P],
GLU	109	CA	25	5	15[O], 5[C], 5[P],
GLU	109	CG	10	5	8[O], 2[P],
ALA	110	CA	5	5	4[O], 1[C],
ALA	110	C	5	5	5[C],
ALA	110	N	30	5	15[O], 5[P], 10[C],
ALA	110	CB	25	5	8[C], 1[P], 15[O], 1[N],
ASN	111	CA	18	5	12[C], 1[O], 5[N],
ASN	111	N	30	5	15[C], 5[N], 10[O],
ASN	111	CG	49	5	8[O], 5[N], 35[C], 1[P],
ASN	111	OD1	47	5	7[O], 6[N], 33[C], 1[P],
ASN	111	CB	36	5	23[C], 5[N], 8[O],
ASN	111	ND2	64	5	4[P], 39[C], 5[N], 16[O],
ASN	111	C	1	5	1[C],
ALA	139	CA	7	5	7[C],
ALA	139	CB	5	5	5[C],
ALA	139	C	23	5	1[O], 5[N], 17[C],
ALA	139	O	8	5	2[N], 6[C],
PHE	140	CD2	110	5	61[C], 4[P], 34[O], 11[N],
PHE	140	O	68	5	9[N], 13[O], 46[C],
PHE	140	CA	65	5	48[C], 8[O], 9[N],
PHE	140	CG	97	5	61[C], 10[N], 26[O],
PHE	140	CE2	114	5	11[N], 36[O], 5[P], 62[C],
PHE	140	CZ	113	5	62[C], 5[P], 35[O], 11[N],
PHE	140	C	68	5	13[O], 9[N], 46[C],
PHE	140	N	45	5	6[O], 8[N], 31[C],
PHE	140	CB	80	5	58[C], 13[O], 9[N],
PHE	140	CD1	99	5	26[O], 11[N], 61[C], 1[P],
PHE	140	CE1	108	5	11[N], 31[O], 5[P], 61[C],
HIS	141	NE2	20	5	15[C], 5[N],
HIS	141	CA	69	5	41[C], 5[P], 14[O], 9[N],
HIS	141	CD2	23	5	18[C], 5[N],
HIS	141	N	62	5	11[O], 9[N], 42[C],
HIS	141	ND1	37	5	3[O], 5[N], 29[C],
HIS	141	CG	41	5	35[C], 1[O], 5[N],
HIS	141	O	80	5	25[O], 9[N], 41[C], 5[P],
HIS	141	C	82	5	5[P], 42[C], 9[N], 26[O],
HIS	141	CB	49	5	36[C], 8[O], 5[N],
HIS	141	CE1	24	5	5[N], 19[C],
GLY	142	C	83	5	9[N], 24[O], 5[P], 45[C],
GLY	142	CA	99	5	9[N], 29[O], 5[P], 56[C],
GLY	142	O	67	5	5[P], 37[C], 7[N], 18[O],
GLY	142	N	93	5	28[O], 9[N], 51[C], 5[P],
ARG	143	O	2	5	2[O],
ARG	143	CA	41	5	5[P], 15[C], 1[N], 20[O],
ARG	143	CG	70	5	6[N], 23[O], 5[P], 36[C],
ARG	143	C	12	5	5[C], 7[O],
ARG	143	CB	44	5	16[C], 5[P], 21[O], 2[N],
ARG	143	NE	55	5	6[N], 17[O], 1[P], 31[C],
ARG	143	CD	44	5	3[N], 18[O], 1[P], 22[C],
ARG	143	CZ	38	5	23[C], 1[P], 11[O], 3[N],
ARG	143	N	72	5	5[P], 34[C], 9[N], 24[O],
THR	144	CG2	5	5	5[O],
THR	144	CB	2	5	2[O],
THR	144	CA	2	5	2[O],
THR	144	N	14	5	5[C], 2[P], 7[O],
THR	144	OG1	6	5	2[C], 4[O],
THR	147	CG2	23	5	14[C], 3[N], 6[O],
THR	147	OG1	31	5	10[O], 4[N], 15[C], 2[P],
THR	147	CA	3	5	3[C],
THR	147	O	5	5	5[C],
THR	147	CB	27	5	15[C], 5[N], 7[O],
VAL	148	CG2	1	5	1[O],
GLN	153	NE2	1	5	1[O],
TYR	156	CZ	15	5	5[O], 10[C],
TYR	156	CD1	10	5	5[C], 5[O],
TYR	156	CE1	16	5	7[O], 9[C],
TYR	156	CG	6	5	2[C], 4[O],
TYR	156	CE2	8	5	4[C], 4[O],
TYR	156	CB	1	5	1[O],
TYR	156	CD2	7	5	4[O], 3[C],
ILE	190	CD1	5	5	3[C], 2[N],
ILE	190	CG1	2	5	2[N],
VAL	191	O	6	5	1[N], 5[C],
VAL	191	C	5	5	5[C],
GLU	192	CG	40	5	5[O], 5[N], 30[C],
GLU	192	CB	25	5	5[O], 5[N], 15[C],
GLU	192	CA	15	5	5[N], 10[C],
GLU	192	O	4	5	4[C],
GLU	192	CD	43	5	6[O], 6[N], 31[C],
GLU	192	OE2	51	5	7[O], 7[N], 37[C],
GLU	192	C	5	5	5[C],
GLU	192	N	10	5	8[C], 2[N],
GLU	192	OE1	38	5	6[O], 6[N], 26[C],
PRO	193	CD	5	5	5[C],
PRO	193	N	5	5	5[C],
VAL	194	C	5	5	5[C],
VAL	194	O	18	5	5[O], 13[C],
VAL	194	N	2	5	2[C],
GLN	195	CG	4	5	4[C],
GLN	195	N	5	5	5[C],
GLN	195	O	7	5	4[C], 3[O],
GLN	195	CA	10	5	7[C], 3[O],
GLN	195	C	17	5	10[C], 7[O],
GLN	195	CB	5	5	5[C],
GLY	196	CA	36	5	9[O], 3[N], 24[C],
GLY	196	C	34	5	22[C], 3[N], 9[O],
GLY	196	N	31	5	19[C], 8[O], 4[N],
GLY	196	O	17	5	9[O], 1[N], 7[C],
GLU	197	CG	78	5	53[C], 9[N], 16[O],
GLU	197	C	14	5	2[N], 8[O], 4[C],
GLU	197	OE1	66	5	43[C], 7[N], 16[O],
GLU	197	O	6	5	2[C], 4[O],
GLU	197	CD	70	5	46[C], 16[O], 8[N],
GLU	197	OE2	65	5	16[O], 7[N], 42[C],
GLU	197	CA	49	5	35[C], 3[N], 11[O],
GLU	197	N	49	5	10[O], 4[N], 35[C],
GLU	197	CB	65	5	12[O], 7[N], 46[C],
GLY	198	N	11	5	7[O], 4[C],
GLY	198	CA	1	5	1[O],
GLY	199	N	1	5	1[O],
PHE	224	C	4	5	4[C],
ASP	225	OD1	58	5	8[N], 10[O], 40[C],
ASP	225	CA	26	5	5[N], 21[C],
ASP	225	OD2	58	5	10[O], 8[N], 40[C],
ASP	225	O	30	5	20[C], 5[N], 5[O],
ASP	225	C	31	5	5[O], 5[N], 21[C],
ASP	225	CB	40	5	5[O], 5[N], 30[C],
ASP	225	N	15	5	5[N], 10[C],
ASP	225	CG	55	5	40[C], 10[O], 5[N],
GLU	226	CB	5	5	5[C],
GLU	226	O	26	5	4[O], 5[N], 17[C],
GLU	226	N	25	5	20[C], 5[N],
GLU	226	C	38	5	28[C], 5[N], 5[O],
GLU	226	CA	27	5	19[C], 3[O], 5[N],
VAL	227	C	68	5	42[C], 2[P], 15[O], 9[N],
VAL	227	N	55	5	5[N], 10[O], 40[C],
VAL	227	CG2	79	5	5[P], 40[C], 9[N], 25[O],
VAL	227	O	68	5	15[O], 9[N], 42[C], 2[P],
VAL	227	CA	69	5	9[N], 15[O], 5[P], 40[C],
VAL	227	CG1	90	5	5[P], 49[C], 9[N], 27[O],
VAL	227	CB	84	5	5[P], 44[C], 9[N], 26[O],
GLN	228	OE1	51	5	37[C], 10[O], 4[N],
GLN	228	NE2	73	5	9[N], 12[O], 52[C],
GLN	228	CA	59	5	39[C], 11[O], 9[N],
GLN	228	O	20	5	5[O], 15[C],
GLN	228	CG	60	5	41[C], 10[O], 9[N],
GLN	228	CB	67	5	46[C], 9[N], 12[O],
GLN	228	CD	63	5	9[N], 10[O], 44[C],
GLN	228	C	32	5	5[N], 6[O], 21[C],
GLN	228	N	65	5	9[N], 13[O], 43[C],
THR	229	CB	5	5	5[C],
THR	229	N	25	5	5[O], 5[N], 15[C],
THR	229	CG2	12	5	4[O], 8[C],
THR	229	CA	8	5	3[O], 5[C],
THR	229	OG1	5	5	5[C],
GLY	230	N	2	5	2[C],
THR	251	CB	11	5	5[N], 6[C],
THR	251	OG1	26	5	21[C], 5[N],
THR	251	C	7	5	5[N], 2[C],
THR	251	CG2	2	5	1[C], 1[N],
THR	251	O	17	5	12[C], 5[N],
THR	252	C	12	5	10[O], 2[C],
THR	252	O	10	5	1[C], 9[O],
ALA	253	CA	29	5	5[P], 14[C], 10[O],
ALA	253	CB	66	5	5[P], 35[C], 5[N], 21[O],
ALA	253	O	5	5	5[O],
ALA	253	C	18	5	10[O], 5[P], 3[C],
ALA	253	N	23	5	8[C], 5[N], 10[O],
LYS	254	NZ	110	5	32[O], 11[N], 62[C], 5[P],
LYS	254	CE	106	5	32[O], 10[N], 59[C], 5[P],
LYS	254	C	5	5	5[O],
LYS	254	O	4	5	4[O],
LYS	254	CD	96	5	26[O], 9[N], 56[C], 5[P],
LYS	254	CB	59	5	29[C], 5[P], 21[O], 4[N],
LYS	254	CA	30	5	10[C], 5[P], 15[O],
LYS	254	N	50	5	5[P], 25[C], 20[O],
LYS	254	CG	93	5	5[P], 51[C], 9[N], 28[O],
PRO	261	C	2	5	2[O],
PRO	261	CB	3	5	3[O],
PRO	261	CA	3	5	3[O],
VAL	262	O	10	5	5[O], 5[P],
VAL	262	N	5	5	5[O],
VAL	262	C	5	5	5[O],
GLY	263	CA	5	5	5[O],
GLY	263	N	5	5	5[O],
LEU	340	CD1	2	5	2[O],
LEU	368	CG	6	5	4[O], 2[C],
LEU	368	CB	5	5	3[O], 2[C],
LEU	368	CD1	12	5	7[C], 5[O],
LEU	368	CD2	11	5	1[N], 4[O], 6[C],
LEU	368	C	1	5	1[O],
LEU	368	CA	1	5	1[O],
ILE	369	CD1	1	5	1[O],
ILE	369	O	9	5	5[O], 4[C],
ILE	369	C	6	5	4[O], 2[C],
ILE	369	N	2	5	2[O],
ILE	369	CG1	3	5	2[O], 1[C],
ILE	369	CB	1	5	1[O],
ILE	369	CA	2	5	2[O],
ALA	370	CA	6	5	2[C], 4[O],
ALA	370	CB	6	5	4[O], 2[C],
ALA	370	N	4	5	1[C], 3[O],
ALA	370	C	1	5	1[O],
GLY	371	N	1	5	1[O],
ARG	376	CG	6	5	2[C], 4[O],
ARG	376	CB	3	5	3[O],
ARG	376	CZ	32	5	3[N], 11[O], 18[C],
ARG	376	NE	16	5	6[O], 1[N], 9[C],
ARG	376	CD	8	5	4[C], 4[O],
THR	378	CG2	3	5	2[O], 1[C],
Total = 259


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