Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: AGS_A_4(3C4J) / Model_17(3C4J/A) = [6.6]	Download	1480.94	8.70	MVSFGSQVDFSLPHIKIRGLNKFYQSQGQKLHALKEINLDIPQGKILGIIGKSGAGKSSLLRTLNGLEQVNTGSIHIHQQNIAELSHSELIQTRQRIGMIFQHFNLMSAKTVWENVALPLKVSNYNKADIDQRVNEVLALVGLADKSNYYPSQLSGGQKQRVGIARALVHHPEILLCDEATSALDPESTATILALLKKINQGLGLTIVLITHEMQVIREICDQVVVIDQGEIVEAGQVWSVFSRPEQQITQELLNLEQITLPFKINPLPDEDSTHIIVKLKYEAEAHQVPDFQELLARFKAPVNLYQSQVDTIQGHIIGSLLVGIPNVEIDLSSIQQDALTAIAQFEVLGYARPAH
Complex: ATP_J_5(4YMU) / Model_9(4YMU/J) = [5.6]	Download	1060.17	11.63	MVSFGSQVDFSLPHIKIRGLNKFYQSQGQKLHALKEINLDIPQGKILGIIGKSGAGKSSLLRTLNGLEQVNTGSIHIHQQNIAELSHSELIQTRQRIGMIFQHFNLMSAKTVWENVALPLKVSNYNKADIDQRVNEVLALVGLADKSNYYPSQLSGGQKQRVGIARALVHHPEILLCDEATSALDPESTATILALLKKINQGLGLTIVLITHEMQVIREICDQVVVIDQGEIVEAGQVWSVFSRPEQQITQELLNLEQITLPFKINPLPDEDSTHIIVKLKYEAEAHQVPDFQELLARFKAPVNLYQSQVDTIQGHIIGSLLVGIPNVEIDLSSIQQDALTAIAQFEVLGYARPAH
Complex: ADP_A_5(2Q0H) / Model_16(2Q0H/A) = [5.4]	Download	1259.20	9.12	MVSFGSQVDFSLPHIKIRGLNKFYQSQGQKLHALKEINLDIPQGKILGIIGKSGAGKSSLLRTLNGLEQVNTGSIHIHQQNIAELSHSELIQTRQRIGMIFQHFNLMSAKTVWENVALPLKVSNYNKADIDQRVNEVLALVGLADKSNYYPSQLSGGQKQRVGIARALVHHPEILLCDEATSALDPESTATILALLKKINQGLGLTIVLITHEMQVIREICDQVVVIDQGEIVEAGQVWSVFSRPEQQITQELLNLEQITLPFKINPLPDEDSTHIIVKLKYEAEAHQVPDFQELLARFKAPVNLYQSQVDTIQGHIIGSLLVGIPNVEIDLSSIQQDALTAIAQFEVLGYARPAH
Complex: ACP_A_4(4AYX) / Model_107(4AYX/A) = [3.9]	Download	1021.31	-2.87	MVSFGSQVDFSLPHIKIRGLNKFYQSQGQKLHALKEINLDIPQGKILGIIGKSGAGKSSLLRTLNGLEQVNTGSIHIHQQNIAELSHSELIQTRQRIGMIFQHFNLMSAKTVWENVALPLKVSNYNKADIDQRVNEVLALVGLADKSNYYPSQLSGGQKQRVGIARALVHHPEILLCDEATSALDPESTATILALLKKINQGLGLTIVLITHEMQVIREICDQVVVIDQGEIVEAGQVWSVFSRPEQQITQELLNLEQITLPFKINPLPDEDSTHIIVKLKYEAEAHQVPDFQELLARFKAPVNLYQSQVDTIQGHIIGSLLVGIPNVEIDLSSIQQDALTAIAQFEVLGYARPAH
Consensus [pKd Mean = 5.38]	-	1205 (s=182)	6 (s=5)	MVSFGSQVDFSLPHIKIRGLNKFYQSQGQKLHALKEINLDIPQGKILGIIGKSGAGKSSLLRTLNGLEQVNTGSIHIHQQNIAELSHSELIQTRQRIGMIFQHFNLMSAKTVWENVALPLKVSNYNKADIDQRVNEVLALVGLADKSNYYPSQLSGGQKQRVGIARALVHHPEILLCDEATSALDPESTATILALLKKINQGLGLTIVLITHEMQVIREICDQVVVIDQGEIVEAGQVWSVFSRPEQQITQELLNLEQITLPFKINPLPDEDSTHIIVKLKYEAEAHQVPDFQELLARFKAPVNLYQSQVDTIQGHIIGSLLVGIPNVEIDLSSIQQDALTAIAQFEVLGYARPAH

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	22	NZ	8	4	4[N], 4[C],
LYS	22	CE	15	4	7[N], 8[C],
LYS	22	CG	8	4	2[N], 3[C], 3[O],
LYS	22	O	2	4	2[O],
PHE	23	CA	3	4	1[N], 2[O],
PHE	23	O	15	4	8[C], 7[N],
PHE	23	C	19	4	8[N], 9[C], 2[O],
TYR	24	N	27	4	10[N], 15[C], 2[O],
TYR	24	CB	35	4	10[N], 19[C], 6[O],
TYR	24	CA	25	4	13[C], 2[O], 10[N],
TYR	24	O	21	4	11[C], 2[O], 8[N],
TYR	24	CD2	34	4	18[C], 6[O], 10[N],
TYR	24	CE1	46	4	14[O], 20[C], 10[N], 2[P],
TYR	24	CD1	44	4	10[N], 20[C], 12[O], 2[P],
TYR	24	C	22	4	9[N], 11[C], 2[O],
TYR	24	CE2	36	4	1[P], 6[O], 19[C], 10[N],
TYR	24	CG	39	4	10[N], 9[O], 20[C],
TYR	24	CZ	43	4	10[N], 11[O], 20[C], 2[P],
GLN	25	C	2	4	1[O], 1[C],
GLN	25	CG	18	4	9[C], 1[O], 8[N],
GLN	25	CD	24	4	12[C], 2[O], 10[N],
GLN	25	N	11	4	5[N], 6[C],
GLN	25	CA	5	4	3[C], 2[N],
GLN	25	OE1	18	4	7[N], 2[O], 9[C],
GLN	25	NE2	25	4	10[N], 2[O], 13[C],
GLN	25	O	1	4	1[O],
GLN	25	CB	8	4	4[N], 4[C],
SER	26	C	9	4	1[O], 5[C], 3[N],
SER	26	CA	2	4	1[O], 1[N],
SER	26	O	6	4	4[C], 2[N],
SER	26	N	1	4	1[C],
GLN	27	NE2	12	4	5[N], 6[C], 1[O],
GLN	27	OE1	13	4	1[O], 7[C], 5[N],
GLN	27	CG	19	4	5[N], 10[C], 4[O],
GLN	27	CB	18	4	5[N], 3[O], 10[C],
GLN	27	N	13	4	5[N], 1[O], 7[C],
GLN	27	O	10	4	3[N], 1[O], 6[C],
GLN	27	CA	13	4	5[N], 7[C], 1[O],
GLN	27	CD	14	4	5[N], 1[O], 8[C],
GLN	27	C	9	4	3[N], 5[C], 1[O],
GLY	28	N	4	4	2[C], 2[N],
GLY	28	CA	2	4	1[N], 1[C],
LEU	31	O	26	4	7[N], 15[C], 4[O],
LEU	31	CD1	46	4	11[O], 25[C], 9[N], 1[P],
LEU	31	CB	35	4	8[N], 8[O], 19[C],
LEU	31	C	14	4	4[O], 7[C], 3[N],
LEU	31	N	3	4	1[C], 2[N],
LEU	31	CD2	27	4	14[C], 8[O], 5[N],
LEU	31	CA	14	4	3[N], 6[C], 5[O],
LEU	31	CG	36	4	9[O], 21[C], 6[N],
HIS	32	N	4	4	1[C], 3[O],
HIS	32	C	10	4	7[C], 3[O],
HIS	32	CA	3	4	3[O],
HIS	32	O	12	4	7[C], 5[O],
ALA	33	N	23	4	9[O], 12[C], 2[N],
ALA	33	CA	40	4	3[P], 3[N], 19[C], 15[O],
ALA	33	CB	57	4	9[N], 25[C], 20[O], 3[P],
ALA	33	O	28	4	16[O], 9[C], 3[P],
ALA	33	C	25	4	3[P], 9[C], 13[O],
LEU	34	CB	1	4	1[O],
LEU	34	CD2	18	4	11[O], 4[C], 3[P],
LEU	34	CA	1	4	1[C],
LEU	34	N	14	4	6[C], 8[O],
LEU	34	CG	12	4	7[O], 3[C], 2[P],
LEU	34	CD1	3	4	3[O],
ILE	49	CG2	4	4	4[O],
ILE	49	O	3	4	3[O],
ILE	50	O	3	4	3[O],
ILE	50	C	4	4	4[O],
ILE	50	CA	2	4	2[O],
GLY	51	C	21	4	6[P], 15[O],
GLY	51	N	9	4	7[O], 2[P],
GLY	51	CA	11	4	8[O], 3[P],
GLY	51	O	27	4	19[O], 1[S], 7[P],
LYS	52	CD	1	4	1[O],
LYS	52	O	48	4	11[P], 4[C], 1[S], 32[O],
LYS	52	CA	23	4	1[C], 15[O], 7[P],
LYS	52	CB	15	4	11[O], 4[P],
LYS	52	C	34	4	8[P], 1[C], 1[S], 24[O],
LYS	52	CG	4	4	3[O], 1[P],
LYS	52	N	16	4	5[P], 11[O],
SER	53	CB	47	4	1[S], 31[O], 5[C], 10[P],
SER	53	O	59	4	10[P], 33[O], 1[S], 15[C],
SER	53	N	36	4	25[O], 1[C], 1[S], 9[P],
SER	53	C	69	4	11[P], 16[C], 1[S], 41[O],
SER	53	OG	46	4	1[S], 6[C], 30[O], 9[P],
SER	53	CA	53	4	11[P], 1[S], 8[C], 33[O],
GLY	54	C	82	4	11[P], 1[N], 22[C], 1[S], 47[O],
GLY	54	N	79	4	1[S], 20[C], 47[O], 11[P],
GLY	54	O	82	4	46[O], 22[C], 3[N], 11[P],
GLY	54	CA	84	4	11[P], 3[N], 47[O], 1[S], 22[C],
ALA	55	CA	63	4	1[S], 38[O], 13[C], 11[P],
ALA	55	O	49	4	8[P], 29[O], 12[C],
ALA	55	N	73	4	11[P], 1[S], 18[C], 43[O],
ALA	55	CB	49	4	1[S], 30[O], 7[C], 11[P],
ALA	55	C	61	4	11[P], 37[O], 13[C],
GLY	56	O	47	4	8[P], 30[O], 9[C],
GLY	56	CA	78	4	11[P], 24[C], 1[S], 40[O], 2[N],
GLY	56	C	62	4	11[P], 1[S], 36[O], 14[C],
GLY	56	N	78	4	11[P], 1[N], 1[S], 43[O], 22[C],
LYS	57	CG	46	4	11[P], 2[C], 32[O], 1[S],
LYS	57	NZ	47	4	11[P], 2[C], 33[O], 1[S],
LYS	57	O	38	4	8[P], 1[C], 1[S], 28[O],
LYS	57	CE	43	4	11[P], 1[S], 1[C], 30[O],
LYS	57	CD	39	4	1[C], 27[O], 1[S], 10[P],
LYS	57	CB	50	4	11[P], 4[C], 1[S], 34[O],
LYS	57	CA	49	4	1[S], 5[C], 32[O], 11[P],
LYS	57	N	60	4	1[S], 12[C], 36[O], 11[P],
LYS	57	C	49	4	32[O], 1[S], 5[C], 11[P],
SER	58	C	51	4	30[O], 1[S], 9[C], 3[N], 8[P],
SER	58	O	42	4	3[N], 1[S], 6[C], 24[O], 8[P],
SER	58	OG	55	4	8[C], 1[S], 35[O], 11[P],
SER	58	N	56	4	1[S], 34[O], 10[C], 11[P],
SER	58	CA	54	4	33[O], 1[S], 8[C], 1[N], 11[P],
SER	58	CB	67	4	4[N], 14[C], 1[S], 37[O], 11[P],
SER	59	N	69	4	8[P], 32[O], 1[S], 21[C], 7[N],
SER	59	O	12	4	8[O], 4[P],
SER	59	OG	95	4	15[N], 36[C], 36[O], 8[P],
SER	59	C	34	4	6[C], 20[O], 2[N], 6[P],
SER	59	CA	61	4	8[P], 7[N], 17[C], 29[O],
SER	59	CB	77	4	8[N], 29[O], 32[C], 8[P],
LEU	60	CA	8	4	2[P], 6[O],
LEU	60	C	4	4	4[O],
LEU	60	N	33	4	7[P], 3[C], 23[O],
LEU	60	CG	1	4	1[O],
LEU	60	CB	9	4	7[O], 2[P],
LEU	61	CG	2	4	2[O],
LEU	61	CA	1	4	1[O],
LEU	61	CB	4	4	4[O],
LEU	61	N	7	4	7[O],
LEU	61	CD1	1	4	1[O],
ARG	62	CG	16	4	1[P], 2[C], 9[O], 4[N],
ARG	62	CA	1	4	1[O],
ARG	62	CD	36	4	11[C], 12[O], 9[N], 4[P],
ARG	62	CB	6	4	4[O], 2[N],
ARG	62	CZ	60	4	12[N], 23[C], 1[S], 19[O], 5[P],
ARG	62	N	4	4	4[O],
ARG	62	NE	46	4	3[P], 16[C], 16[O], 11[N],
LEU	67	C	1	4	1[N],
LEU	67	O	3	4	2[N], 1[C],
GLU	68	OE1	42	4	18[C], 6[O], 17[N], 1[P],
GLU	68	CD	30	4	1[O], 15[C], 14[N],
GLU	68	CA	2	4	2[N],
GLU	68	N	1	4	1[N],
GLU	68	CB	6	4	3[N], 3[C],
GLU	68	CG	19	4	9[N], 9[C], 1[O],
GLU	68	OE2	35	4	17[N], 18[C],
GLN	102	CD	14	4	1[S], 1[C], 8[O], 4[P],
GLN	102	OE1	24	4	5[P], 1[S], 1[C], 17[O],
GLN	102	CA	1	4	1[O],
GLN	102	NE2	12	4	1[S], 1[C], 7[O], 3[P],
GLN	102	CG	7	4	1[S], 5[O], 1[P],
GLN	102	CB	5	4	3[O], 1[S], 1[P],
HIS	103	CD2	1	4	1[O],
HIS	103	NE2	1	4	1[O],
ASP	178	CA	4	4	1[S], 3[O],
ASP	178	OD2	39	4	26[O], 1[C], 1[S], 11[P],
ASP	178	OD1	34	4	7[P], 1[C], 1[S], 25[O],
ASP	178	O	2	4	1[O], 1[S],
ASP	178	C	3	4	1[S], 2[O],
ASP	178	CB	6	4	1[S], 5[O],
ASP	178	CG	27	4	1[S], 19[O], 7[P],
GLU	179	C	1	4	1[O],
GLU	179	CG	19	4	5[P], 13[O], 1[S],
GLU	179	CD	24	4	17[O], 1[S], 6[P],
GLU	179	CA	3	4	2[O], 1[S],
GLU	179	OE1	25	4	6[P], 18[O], 1[S],
GLU	179	OE2	29	4	6[P], 22[O], 1[S],
GLU	179	CB	10	4	2[P], 7[O], 1[S],
GLU	179	N	3	4	2[O], 1[S],
GLU	179	O	3	4	1[P], 2[O],
THR	181	N	4	4	3[O], 1[P],
THR	181	CB	4	4	1[P], 3[O],
THR	181	CG2	5	4	1[C], 3[O], 1[P],
THR	181	CA	3	4	3[O],
THR	181	OG1	4	4	3[O], 1[P],
SER	182	CB	4	4	1[S], 2[O], 1[P],
SER	182	OG	5	4	1[P], 3[O], 1[S],
ILE	210	CD1	24	4	5[P], 18[O], 1[S],
ILE	210	O	2	4	2[O],
ILE	210	CB	18	4	1[S], 12[O], 5[P],
ILE	210	CG1	14	4	1[S], 9[O], 4[P],
ILE	210	CA	1	4	1[O],
ILE	210	C	2	4	2[O],
ILE	210	CG2	32	4	8[P], 1[C], 22[O], 1[S],
THR	211	N	2	4	2[O],
THR	211	O	1	4	1[O],
THR	211	C	1	4	1[O],
THR	211	CA	1	4	1[O],
HIS	212	CD2	11	4	8[O], 3[P],
HIS	212	NE2	20	4	1[C], 15[O], 4[P],
HIS	212	ND1	12	4	1[S], 9[O], 2[P],
HIS	212	CA	1	4	1[O],
HIS	212	CE1	21	4	1[S], 1[C], 14[O], 5[P],
HIS	212	N	1	4	1[O],
HIS	212	CG	9	4	2[P], 7[O],
HIS	212	CB	2	4	1[P], 1[O],
ILE	227	O	3	4	3[O],
ILE	227	CA	3	4	3[O],
ILE	227	CB	8	4	3[P], 5[O],
ILE	227	C	3	4	3[O],
ILE	227	CG2	13	4	10[O], 3[P],
ILE	227	CG1	3	4	3[O],
ILE	227	CD1	11	4	8[O], 3[P],
ASP	228	N	3	4	3[O],
ASP	228	CA	3	4	3[O],
GLN	229	C	1	4	1[C],
GLN	229	N	3	4	3[O],
GLY	230	CA	1	4	1[C],
GLY	230	N	5	4	1[C], 4[O],
Total = 210


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