Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: URI_B_11(2FR6) / Model_34(2FR6/B) = [4.0]	Download	573.52	5.11	MAELKQEWINTAIEALDKAYVPYSHFPVGACLVTESGKIYQGINIENASFGLTNCAERTAFFKAVSEGEKTFTHLVVAGHTPDPISPCGACRQVMAEFCSPDMPVTLVGDNGVTKATTVRALLPYAFTEKDL
Complex: TYU_C_12(2FR5) / Model_36(2FR5/C) = [4.0]	Download	738.66	6.62	MAELKQEWINTAIEALDKAYVPYSHFPVGACLVTESGKIYQGINIENASFGLTNCAERTAFFKAVSEGEKTFTHLVVAGHTPDPISPCGACRQVMAEFCSPDMPVTLVGDNGVTKATTVRALLPYAFTEKDL
Complex: THU_B_8(1UX1) / Model_27(1UX1/B) = [4.0]	Download	665.77	9.22	MAELKQEWINTAIEALDKAYVPYSHFPVGACLVTESGKIYQGINIENASFGLTNCAERTAFFKAVSEGEKTFTHLVVAGHTPDPISPCGACRQVMAEFCSPDMPVTLVGDNGVTKATTVRALLPYAFTEKDL
Complex: BRD_B_6(1MQ0) / Model_28(1MQ0/B) = [3.9]	Download	591.04	5.41	MAELKQEWINTAIEALDKAYVPYSHFPVGACLVTESGKIYQGINIENASFGLTNCAERTAFFKAVSEGEKTFTHLVVAGHTPDPISPCGACRQVMAEFCSPDMPVTLVGDNGVTKATTVRALLPYAFTEKDL
Complex: CTN_A_10(2FR6) / Model_10(2FR6/A) = [3.7]	Download	732.25	5.41	MAELKQEWINTAIEALDKAYVPYSHFPVGACLVTESGKIYQGINIENASFGLTNCAERTAFFKAVSEGEKTFTHLVVAGHTPDPISPCGACRQVMAEFCSPDMPVTLVGDNGVTKATTVRALLPYAFTEKDL
Consensus [pKd Mean = 3.92]	-	660 (s=68)	6 (s=1)	MAELKQEWINTAIEALDKAYVPYSHFPVGACLVTESGKIYQGINIENASFGLTNCAERTAFFKAVSEGEKTFTHLVVAGHTPDPISPCGACRQVMAEFCSPDMPVTLVGDNGVTKATTVRALLPYAFTEKDL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	16	CD1	6	5	1[C], 5[O],
VAL	21	CG1	60	5	31[C], 5[N], 24[O],
VAL	21	CG2	30	5	10[O], 20[C],
PRO	22	CD	2	5	2[O],
TYR	23	CD1	5	5	5[O],
SER	24	OG	54	5	29[C], 5[N], 20[O],
PHE	26	CG	75	5	44[C], 8[N], 23[O],
PHE	26	CD1	57	5	16[O], 6[N], 35[C],
PHE	26	CE1	51	5	32[C], 6[N], 13[O],
PHE	26	CZ	72	5	15[O], 11[N], 46[C],
PHE	26	CE2	78	5	44[C], 24[O], 10[N],
PHE	26	CD2	77	5	44[C], 23[O], 10[N],
PRO	27	CD	11	5	5[O], 6[C],
VAL	28	CG1	76	5	22[O], 11[N], 43[C],
VAL	28	CG2	84	5	11[N], 27[O], 46[C],
ASN	44	CG	81	5	11[N], 24[O], 46[C],
ASN	44	ND2	80	5	10[N], 24[O], 46[C],
ASN	44	OD1	69	5	20[O], 10[N], 39[C],
GLU	46	CG	54	5	25[C], 24[O], 5[N],
GLU	46	OE1	52	5	29[C], 21[O], 2[N],
GLU	46	OE2	56	5	22[O], 3[N], 31[C],
GLU	46	CD	51	5	21[O], 5[N], 25[C],
PHE	50	CG	27	5	14[C], 13[O],
PHE	50	CE1	46	5	27[C], 19[O],
PHE	50	CD2	21	5	11[C], 10[O],
PHE	50	CZ	49	5	3[N], 18[O], 28[C],
PHE	50	CD1	34	5	20[C], 14[O],
PHE	50	CE2	31	5	13[O], 18[C],
THR	53	CG2	42	5	16[O], 2[N], 24[C],
THR	53	OG1	55	5	4[N], 23[O], 28[C],
ASN	54	ND2	1	5	1[O],
ASN	54	OD1	3	5	3[O],
ASN	54	CG	4	5	4[O],
CYS	55	SG	84	5	46[C], 11[N], 27[O],
GLU	57	CG	40	5	21[C], 11[N], 8[O],
GLU	57	OE2	58	5	17[O], 11[N], 30[C],
GLU	57	CD	55	5	14[O], 11[N], 30[C],
GLU	57	OE1	57	5	15[O], 11[N], 31[C],
ARG	58	CD	6	5	1[N], 4[O], 1[C],
ARG	58	CG	8	5	2[C], 4[O], 2[N],
ARG	58	NE	32	5	13[C], 12[O], 7[N],
ARG	58	CZ	27	5	11[O], 4[N], 12[C],
THR	59	OG1	7	5	7[O],
VAL	77	CG1	40	5	8[O], 11[N], 21[C],
VAL	77	CG2	25	5	12[C], 6[N], 7[O],
HIS	80	CE1	9	5	3[O], 6[C],
HIS	80	ND1	2	5	2[O],
THR	81	CG2	1	5	1[C],
ILE	85	CG1	50	5	26[C], 13[O], 11[N],
ILE	85	CD1	59	5	11[N], 14[O], 34[C],
ILE	85	CG2	16	5	6[N], 1[O], 9[C],
SER	86	OG	15	5	1[N], 3[O], 11[C],
PRO	87	CG	19	5	6[N], 3[O], 10[C],
PRO	87	CD	20	5	11[C], 6[N], 3[O],
CYS	88	SG	60	5	31[C], 11[N], 18[O],
CYS	91	SG	54	5	11[N], 12[O], 31[C],
ARG	92	CD	1	5	1[O],
ARG	92	CG	3	5	3[O],
ARG	92	NE	3	5	3[O],
MET	95	CE	6	5	2[O], 2[N], 2[C],
MET	95	SD	1	5	1[O],
LEU	107	CD2	6	5	4[C], 1[O], 1[N],
Total = 62


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