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: GST_A_4(4LLS) / Model_18(4LLS/A) = [5.7]	Download	882.52	14.68	MKKQEKLALVESALEDFYGDQQFASSLRESVLYSIHAGGKRIRPFLLLEVLEALQVAIKPAHAQVATALEMIHTGSLIHDDLPAMDDDDYRRGRLTNHKKFGEAMAILAGDALFLDPYALIAQADLPSQIKVDLIANLSLASGSLGMVAGQVLDMEGEHQHLSLEELQTIHANKTGKLLAYPFQAAAIIAELSPEMQVKLKTVGELIGLAFQVRDDVLDVTASFEEIGKTPQKDLQAEKSTYPALLGLEESIAFCNQTLDQANEKLEEIAQQVPFETESIVSVVESLRING
Complex: IPE_B_7(4LFE) / Model_22(4LFE/B) = [5.1]	Download	740.33	12.29	MKKQEKLALVESALEDFYGDQQFASSLRESVLYSIHAGGKRIRPFLLLEVLEALQVAIKPAHAQVATALEMIHTGSLIHDDLPAMDDDDYRRGRLTNHKKFGEAMAILAGDALFLDPYALIAQADLPSQIKVDLIANLSLASGSLGMVAGQVLDMEGEHQHLSLEELQTIHANKTGKLLAYPFQAAAIIAELSPEMQVKLKTVGELIGLAFQVRDDVLDVTASFEEIGKTPQKDLQAEKSTYPALLGLEESIAFCNQTLDQANEKLEEIAQQVPFETESIVSVVESLRING
Complex: IPR_B_11(1RQJ) / Model_39(1RQJ/B) = [4.9]	Download	701.51	11.00	MKKQEKLALVESALEDFYGDQQFASSLRESVLYSIHAGGKRIRPFLLLEVLEALQVAIKPAHAQVATALEMIHTGSLIHDDLPAMDDDDYRRGRLTNHKKFGEAMAILAGDALFLDPYALIAQADLPSQIKVDLIANLSLASGSLGMVAGQVLDMEGEHQHLSLEELQTIHANKTGKLLAYPFQAAAIIAELSPEMQVKLKTVGELIGLAFQVRDDVLDVTASFEEIGKTPQKDLQAEKSTYPALLGLEESIAFCNQTLDQANEKLEEIAQQVPFETESIVSVVESLRING
Complex: GPP_D_9(3KRP) / Model_30(3KRP/D) = [4.5]	Download	993.30	13.71	MKKQEKLALVESALEDFYGDQQFASSLRESVLYSIHAGGKRIRPFLLLEVLEALQVAIKPAHAQVATALEMIHTGSLIHDDLPAMDDDDYRRGRLTNHKKFGEAMAILAGDALFLDPYALIAQADLPSQIKVDLIANLSLASGSLGMVAGQVLDMEGEHQHLSLEELQTIHANKTGKLLAYPFQAAAIIAELSPEMQVKLKTVGELIGLAFQVRDDVLDVTASFEEIGKTPQKDLQAEKSTYPALLGLEESIAFCNQTLDQANEKLEEIAQQVPFETESIVSVVESLRING
Complex: RIS_B_12(1RQJ) / Model_39(1RQJ/B) = [4.0]	Download	562.43	11.46	MKKQEKLALVESALEDFYGDQQFASSLRESVLYSIHAGGKRIRPFLLLEVLEALQVAIKPAHAQVATALEMIHTGSLIHDDLPAMDDDDYRRGRLTNHKKFGEAMAILAGDALFLDPYALIAQADLPSQIKVDLIANLSLASGSLGMVAGQVLDMEGEHQHLSLEELQTIHANKTGKLLAYPFQAAAIIAELSPEMQVKLKTVGELIGLAFQVRDDVLDVTASFEEIGKTPQKDLQAEKSTYPALLGLEESIAFCNQTLDQANEKLEEIAQQVPFETESIVSVVESLRING
Consensus [pKd Mean = 4.84]	-	776 (s=148)	12 (s=1)	MKKQEKLALVESALEDFYGDQQFASSLRESVLYSIHAGGKRIRPFLLLEVLEALQVAIKPAHAQVATALEMIHTGSLIHDDLPAMDDDDYRRGRLTNHKKFGEAMAILAGDALFLDPYALIAQADLPSQIKVDLIANLSLASGSLGMVAGQVLDMEGEHQHLSLEELQTIHANKTGKLLAYPFQAAAIIAELSPEMQVKLKTVGELIGLAFQVRDDVLDVTASFEEIGKTPQKDLQAEKSTYPALLGLEESIAFCNQTLDQANEKLEEIAQQVPFETESIVSVVESLRING

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	40	CD	37	6	1[C], 28[O], 8[P],
LYS	40	NZ	50	6	30[O], 12[C], 8[P],
LYS	40	CE	42	6	8[P], 6[C], 28[O],
LYS	40	CG	36	6	28[O], 8[P],
ARG	41	NE	10	6	7[O], 3[P],
ARG	41	CZ	12	6	3[P], 9[O],
ARG	41	CD	10	6	3[P], 7[O],
ARG	41	CG	11	6	3[P], 8[O],
ILE	42	CG2	19	6	15[O], 4[P],
ILE	42	CD1	28	6	1[C], 20[O], 7[P],
ILE	42	CG1	34	6	1[C], 25[O], 8[P],
ARG	43	NE	54	6	8[P], 24[O], 21[C], 1[N],
ARG	43	CG	23	6	5[P], 5[C], 13[O],
ARG	43	CD	39	6	8[P], 14[C], 17[O],
ARG	43	CZ	61	6	8[P], 1[N], 25[C], 27[O],
PRO	44	CD	7	6	7[O],
PRO	44	CG	2	6	2[O],
GLU	70	CG	5	6	1[P], 4[O],
GLU	70	OE2	28	6	7[P], 21[O],
GLU	70	CD	24	6	19[O], 5[P],
GLU	70	OE1	30	6	8[P], 22[O],
HIS	73	CG	63	6	1[N], 26[C], 28[O], 8[P],
HIS	73	ND1	62	6	28[O], 26[C], 8[P],
HIS	73	CE1	72	6	31[O], 31[C], 1[N], 1[S], 8[P],
HIS	73	CD2	59	6	1[N], 20[C], 30[O], 8[P],
HIS	73	NE2	70	6	9[P], 31[O], 29[C], 1[N],
THR	74	CG2	3	6	3[O],
THR	74	OG1	10	6	3[P], 7[O],
SER	76	OG	41	6	5[O], 34[C], 1[N], 1[S],
LEU	77	CD2	91	6	12[P], 1[S], 1[N], 36[C], 41[O],
LEU	77	CG	82	6	11[P], 1[S], 1[N], 35[C], 34[O],
LEU	77	CD1	75	6	10[P], 34[O], 31[C],
HIS	79	CE1	3	6	3[C],
HIS	79	CG	5	6	5[C],
HIS	79	CD2	3	6	3[C],
HIS	79	ND1	4	6	4[C],
HIS	79	NE2	1	6	1[C],
ASP	80	OD2	47	6	1[S], 4[P], 13[O], 28[C], 1[N],
ASP	80	CG	48	6	1[N], 29[C], 13[O], 4[P], 1[S],
ASP	80	OD1	46	6	4[P], 1[S], 1[N], 27[C], 13[O],
ASP	81	OD2	20	6	9[O], 7[C], 4[P],
ASP	81	CG	14	6	2[P], 5[C], 7[O],
ASP	81	OD1	8	6	2[P], 4[O], 2[C],
LEU	82	CD1	1	6	1[C],
MET	85	SD	5	6	5[C],
MET	85	CE	11	6	1[O], 10[C],
MET	85	CG	3	6	3[C],
ASP	86	CG	25	6	1[S], 4[P], 12[O], 8[C],
ASP	86	OD2	24	6	10[O], 9[C], 1[S], 4[P],
ASP	86	OD1	27	6	11[O], 10[C], 1[N], 1[S], 4[P],
ASP	88	CG	10	6	8[O], 2[P],
ASP	88	OD1	10	6	7[O], 3[P],
ASP	88	OD2	13	6	3[P], 8[O], 2[C],
ARG	91	CG	27	6	17[O], 4[C], 6[P],
ARG	91	CD	45	6	28[O], 7[C], 10[P],
ARG	91	NE	49	6	9[P], 27[O], 13[C],
ARG	91	CZ	72	6	33[O], 26[C], 1[S], 12[P],
ARG	92	CD	23	6	7[P], 16[O],
ARG	92	CZ	36	6	26[O], 2[C], 8[P],
ARG	92	CG	28	6	8[P], 19[O], 1[C],
ARG	92	NE	39	6	28[O], 3[C], 8[P],
PHE	114	CZ	6	6	6[C],
PHE	114	CD2	3	6	3[C],
PHE	114	CG	1	6	1[C],
PHE	114	CD1	3	6	3[C],
PHE	114	CE2	5	6	5[C],
PHE	114	CE1	4	6	4[C],
MET	147	CE	16	6	1[N], 15[C],
MET	147	CG	24	6	1[N], 23[C],
MET	147	SD	23	6	1[N], 22[C],
VAL	148	CG1	5	6	5[C],
VAL	148	CG2	6	6	6[C],
GLN	151	CG	26	6	1[N], 21[C], 2[O], 1[P], 1[S],
GLN	151	NE2	36	6	1[N], 25[C], 6[O], 3[P], 1[S],
GLN	151	OE1	40	6	3[P], 1[S], 1[N], 27[C], 8[O],
GLN	151	CD	33	6	1[N], 24[C], 5[O], 2[P], 1[S],
VAL	152	CG2	2	6	2[C],
ASP	154	OD1	17	6	1[S], 2[P], 6[O], 7[C], 1[N],
ASP	154	OD2	18	6	6[O], 9[C], 1[S], 2[P],
ASP	154	CG	18	6	1[N], 9[C], 5[O], 2[P], 1[S],
GLU	158	CD	1	6	1[O],
GLU	158	OE1	2	6	1[P], 1[O],
ILE	170	CG2	3	6	1[O], 1[C], 1[N],
HIS	171	CD2	1	6	1[O],
HIS	171	CE1	5	6	3[O], 1[P], 1[S],
HIS	171	CG	1	6	1[O],
HIS	171	NE2	3	6	2[O], 1[P],
HIS	171	ND1	9	6	1[N], 3[C], 3[O], 1[P], 1[S],
LYS	174	CE	51	6	1[N], 35[C], 10[O], 4[P], 1[S],
LYS	174	NZ	49	6	1[N], 31[C], 12[O], 4[P], 1[S],
LYS	174	CG	45	6	2[P], 1[S], 1[N], 34[C], 7[O],
LYS	174	CD	45	6	7[O], 33[C], 1[N], 1[S], 3[P],
THR	175	OG1	45	6	9[O], 32[C], 1[N], 1[S], 2[P],
THR	175	CG2	55	6	6[P], 1[S], 1[N], 33[C], 14[O],
LEU	178	CD2	10	6	9[C], 1[N],
LEU	178	CD1	6	6	6[C],
LEU	178	CG	6	6	6[C],
LEU	179	CD1	17	6	1[P], 10[C], 6[O],
LEU	179	CG	16	6	9[C], 7[O],
LEU	179	CD2	17	6	9[C], 6[O], 2[P],
PHE	211	CG	29	6	3[P], 11[O], 15[C],
PHE	211	CZ	47	6	6[P], 1[S], 16[C], 24[O],
PHE	211	CD1	29	6	12[O], 14[C], 3[P],
PHE	211	CE2	53	6	1[N], 19[C], 25[O], 7[P], 1[S],
PHE	211	CD2	36	6	3[P], 15[O], 17[C], 1[N],
PHE	211	CE1	38	6	18[O], 14[C], 6[P],
GLN	212	CD	47	6	13[O], 28[C], 1[N], 1[S], 4[P],
GLN	212	NE2	44	6	1[S], 4[P], 12[O], 26[C], 1[N],
GLN	212	CG	28	6	1[N], 18[C], 6[O], 2[P], 1[S],
GLN	212	OE1	56	6	6[P], 1[S], 1[N], 30[C], 18[O],
ARG	214	NE	1	6	1[O],
ARG	214	CZ	1	6	1[O],
ARG	214	CD	1	6	1[O],
ASP	215	CG	57	6	7[P], 1[S], 1[N], 24[C], 24[O],
ASP	215	OD2	56	6	1[S], 7[P], 21[O], 26[C], 1[N],
ASP	215	OD1	59	6	25[O], 24[C], 1[N], 1[S], 8[P],
ASP	216	OD2	4	6	3[O], 1[P],
ASP	216	CG	7	6	2[P], 5[O],
ASP	216	OD1	18	6	1[S], 3[P], 9[O], 5[C],
LEU	218	CD1	3	6	3[O],
ASP	219	OD1	8	6	6[O], 2[P],
ASP	219	CG	12	6	3[P], 8[O], 1[C],
ASP	219	OD2	11	6	1[C], 8[O], 2[P],
ILE	227	CG2	6	6	5[O], 1[P],
ILE	227	CG1	4	6	1[P], 3[O],
ILE	227	CD1	8	6	5[O], 1[C], 2[P],
LYS	229	CG	21	6	15[O], 4[C], 2[P],
LYS	229	CD	48	6	10[P], 24[O], 14[C],
LYS	229	NZ	61	6	1[S], 9[P], 29[O], 22[C],
LYS	229	CE	47	6	8[P], 1[S], 14[C], 24[O],
LYS	233	CG	9	6	3[P], 6[O],
LYS	233	CD	5	6	1[P], 4[O],
LYS	233	NZ	8	6	2[P], 6[O],
LYS	233	CE	9	6	7[O], 2[P],
ASP	234	CG	14	6	4[P], 1[C], 9[O],
ASP	234	OD1	19	6	4[P], 1[S], 2[C], 12[O],
ASP	234	OD2	15	6	4[P], 1[C], 10[O],
LYS	239	NZ	4	6	1[P], 3[O],
LYS	239	CE	9	6	1[S], 2[P], 6[O],
LYS	239	CD	8	6	5[O], 1[S], 2[P],
LYS	239	CG	6	6	5[O], 1[P],
THR	241	CG2	2	6	2[O],
LEU	287	CD2	2	6	2[O],
Total = 143


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