Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_B_9(4HLU) / Model_25(4HLU/B) = [6.4]	Download	1307.14	24.00	MDIRFEQVDFTYQPNTPFEQRALFDINMTIKENSYTALVGHTGSGKSTLLQHLNALVKPTSGTVHIGERDIQPDTDNKNLKPIRKKVGIVFQFPEAQLFEETVAKDIAFGPKNFGVSEEEALVLAKETLEQVGLDESYLERSPFELSGGQMRRVAIAGVLAMRPEVLVLDEPTAGLDPQGRKEMMEMFWRLHKEQQITIVLVTHLMDDVANFADYVYVLEKGRIVNSGEPQEVFQNIEWLKEKQLGVPTATEFAEELMAKGMNFATLPLTAEELADAIVHYAGGNAHDE
Complex: ANP_J_5(3C41) / Model_61(3C41/J) = [4.6]	Download	755.61	18.27	MDIRFEQVDFTYQPNTPFEQRALFDINMTIKENSYTALVGHTGSGKSTLLQHLNALVKPTSGTVHIGERDIQPDTDNKNLKPIRKKVGIVFQFPEAQLFEETVAKDIAFGPKNFGVSEEEALVLAKETLEQVGLDESYLERSPFELSGGQMRRVAIAGVLAMRPEVLVLDEPTAGLDPQGRKEMMEMFWRLHKEQQITIVLVTHLMDDVANFADYVYVLEKGRIVNSGEPQEVFQNIEWLKEKQLGVPTATEFAEELMAKGMNFATLPLTAEELADAIVHYAGGNAHDE
Complex: ATP_A_5(1L2T) / Model_55(1L2T/A) = [4.2]	Download	907.92	16.29	MDIRFEQVDFTYQPNTPFEQRALFDINMTIKENSYTALVGHTGSGKSTLLQHLNALVKPTSGTVHIGERDIQPDTDNKNLKPIRKKVGIVFQFPEAQLFEETVAKDIAFGPKNFGVSEEEALVLAKETLEQVGLDESYLERSPFELSGGQMRRVAIAGVLAMRPEVLVLDEPTAGLDPQGRKEMMEMFWRLHKEQQITIVLVTHLMDDVANFADYVYVLEKGRIVNSGEPQEVFQNIEWLKEKQLGVPTATEFAEELMAKGMNFATLPLTAEELADAIVHYAGGNAHDE
Consensus [pKd Mean = 5.07]	-	990 (s=232)	19 (s=3)	MDIRFEQVDFTYQPNTPFEQRALFDINMTIKENSYTALVGHTGSGKSTLLQHLNALVKPTSGTVHIGERDIQPDTDNKNLKPIRKKVGIVFQFPEAQLFEETVAKDIAFGPKNFGVSEEEALVLAKETLEQVGLDESYLERSPFELSGGQMRRVAIAGVLAMRPEVLVLDEPTAGLDPQGRKEMMEMFWRLHKEQQITIVLVTHLMDDVANFADYVYVLEKGRIVNSGEPQEVFQNIEWLKEKQLGVPTATEFAEELMAKGMNFATLPLTAEELADAIVHYAGGNAHDE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	10	CZ	9	3	5[N], 4[C],
PHE	10	CD2	15	3	3[O], 7[C], 5[N],
PHE	10	CG	2	3	1[C], 1[O],
PHE	10	CE2	12	3	1[O], 6[C], 5[N],
TYR	12	CD2	14	3	7[C], 5[N], 2[O],
TYR	12	CD1	12	3	1[O], 5[N], 6[C],
TYR	12	CZ	11	3	5[N], 6[C],
TYR	12	CE2	11	3	5[N], 6[C],
TYR	12	CG	14	3	2[O], 5[N], 7[C],
TYR	12	CE1	11	3	6[C], 5[N],
GLN	13	CG	6	3	3[N], 3[C],
GLN	13	CD	4	3	2[C], 2[N],
GLN	13	NE2	4	3	2[N], 2[C],
PHE	18	CG	1	3	1[C],
PHE	18	CD2	1	3	1[C],
GLN	20	CG	19	3	5[N], 10[C], 4[O],
GLN	20	OE1	16	3	10[C], 3[N], 3[O],
GLN	20	CD	18	3	4[O], 10[C], 4[N],
GLN	20	NE2	15	3	9[C], 2[N], 4[O],
LEU	23	CD1	2	3	2[O],
LEU	23	CG	13	3	2[P], 7[O], 4[C],
LEU	23	CD2	14	3	8[O], 2[P], 4[C],
PHE	24	CE1	2	3	1[O], 1[C],
LEU	38	CG	3	3	3[O],
LEU	38	CD2	7	3	2[P], 5[O],
LEU	38	CD1	1	3	1[O],
HIS	41	ND1	13	3	2[C], 3[P], 8[O],
HIS	41	NE2	2	3	2[O],
HIS	41	CE1	12	3	3[C], 2[P], 7[O],
HIS	41	CG	9	3	7[O], 2[P],
HIS	41	CD2	2	3	2[O],
THR	42	CG2	47	3	28[O], 8[P], 10[C], 1[N],
THR	42	OG1	24	3	1[N], 5[P], 18[O],
SER	44	OG	39	3	1[N], 5[C], 8[P], 25[O],
LYS	46	CG	37	3	26[O], 8[P], 2[C], 1[N],
LYS	46	CD	30	3	1[N], 21[O], 8[P],
LYS	46	CE	33	3	1[N], 8[P], 24[O],
LYS	46	NZ	38	3	26[O], 8[P], 3[C], 1[N],
SER	47	OG	40	3	2[N], 4[C], 8[P], 26[O],
THR	48	CG2	46	3	19[C], 8[N], 16[O], 3[P],
THR	48	OG1	76	3	28[C], 13[N], 29[O], 6[P],
LEU	50	CD1	1	3	1[O],
LEU	50	CG	1	3	1[O],
GLN	51	NE2	26	3	6[C], 5[N], 12[O], 3[P],
GLN	51	CG	11	3	2[P], 6[O], 2[N], 1[C],
GLN	51	CD	26	3	5[N], 6[C], 3[P], 12[O],
GLN	51	OE1	29	3	11[O], 3[P], 8[C], 7[N],
HIS	52	NE2	3	3	2[N], 1[C],
HIS	52	CD2	1	3	1[C],
HIS	52	CE1	3	3	2[O], 1[C],
HIS	52	ND1	1	3	1[O],
VAL	57	CG1	7	3	3[N], 4[C],
VAL	57	CG2	6	3	3[N], 3[C],
GLN	92	OE1	18	3	13[O], 5[P],
GLN	92	CD	17	3	4[P], 13[O],
GLN	92	NE2	20	3	15[O], 5[P],
GLN	92	CG	9	3	6[O], 3[P],
PHE	93	CE1	2	3	2[O],
ASP	170	OD2	28	3	1[N], 19[O], 8[P],
ASP	170	OD1	29	3	21[O], 7[P], 1[N],
ASP	170	CG	21	3	6[P], 14[O], 1[N],
GLU	171	CG	14	3	4[P], 10[O],
GLU	171	OE1	16	3	1[N], 12[O], 3[P],
GLU	171	CD	19	3	1[N], 13[O], 5[P],
GLU	171	OE2	24	3	1[N], 6[P], 17[O],
VAL	202	CG2	10	3	2[P], 8[O],
VAL	202	CG1	20	3	14[O], 5[P], 1[N],
HIS	204	CE1	14	3	11[O], 3[P],
HIS	204	ND1	9	3	2[P], 7[O],
HIS	204	CG	6	3	4[O], 2[P],
HIS	204	NE2	16	3	4[P], 12[O],
HIS	204	CD2	12	3	3[P], 9[O],
LEU	219	CG	5	3	4[O], 1[P],
LEU	219	CD1	10	3	3[P], 7[O],
LEU	219	CD2	7	3	2[P], 5[O],
Total = 75


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