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: TYU_D_13(2FR5) / Model_34(2FR5/D) = [4.0]	Download	385.02	15.88	MTVINKFVLMEQAKKVLKNAYCPYSKFPVGAAILFKDGKVITGANIENVSFGVTNCAERSAIFYGASQGYRKGDILAIAVAGETEDYLPPCNICRQVMVEFCEPDTLVFLLNGKGNILELRLEELVPYSFSSLEM
Complex: URI_B_11(2FR6) / Model_33(2FR6/B) = [4.0]	Download	676.25	15.00	MTVINKFVLMEQAKKVLKNAYCPYSKFPVGAAILFKDGKVITGANIENVSFGVTNCAERSAIFYGASQGYRKGDILAIAVAGETEDYLPPCNICRQVMVEFCEPDTLVFLLNGKGNILELRLEELVPYSFSSLEM
Complex: THU_C_10(1UX1) / Model_26(1UX1/C) = [3.9]	Download	560.00	22.94	MTVINKFVLMEQAKKVLKNAYCPYSKFPVGAAILFKDGKVITGANIENVSFGVTNCAERSAIFYGASQGYRKGDILAIAVAGETEDYLPPCNICRQVMVEFCEPDTLVFLLNGKGNILELRLEELVPYSFSSLEM
Complex: CTN_A_10(2FR6) / Model_9(2FR6/A) = [3.7]	Download	634.44	19.11	MTVINKFVLMEQAKKVLKNAYCPYSKFPVGAAILFKDGKVITGANIENVSFGVTNCAERSAIFYGASQGYRKGDILAIAVAGETEDYLPPCNICRQVMVEFCEPDTLVFLLNGKGNILELRLEELVPYSFSSLEM
Complex: BRD_A_5(1MQ0) / Model_10(1MQ0/A) = [3.6]	Download	590.69	22.94	MTVINKFVLMEQAKKVLKNAYCPYSKFPVGAAILFKDGKVITGANIENVSFGVTNCAERSAIFYGASQGYRKGDILAIAVAGETEDYLPPCNICRQVMVEFCEPDTLVFLLNGKGNILELRLEELVPYSFSSLEM
Consensus [pKd Mean = 3.84]	-	569 (s=100)	19 (s=3)	MTVINKFVLMEQAKKVLKNAYCPYSKFPVGAAILFKDGKVITGANIENVSFGVTNCAERSAIFYGASQGYRKGDILAIAVAGETEDYLPPCNICRQVMVEFCEPDTLVFLLNGKGNILELRLEELVPYSFSSLEM

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	17	CD1	6	5	1[C], 5[O],
CYS	22	SG	25	5	15[C], 10[O],
PRO	23	CD	1	5	1[O],
TYR	24	CD1	5	5	5[O],
TYR	24	CG	1	5	1[O],
SER	25	OG	53	5	29[C], 5[N], 19[O],
PHE	27	CD2	82	5	25[O], 46[C], 11[N],
PHE	27	CG	73	5	43[C], 7[N], 23[O],
PHE	27	CD1	49	5	5[N], 31[C], 13[O],
PHE	27	CZ	72	5	15[O], 46[C], 11[N],
PHE	27	CE1	42	5	5[N], 27[C], 10[O],
PHE	27	CE2	84	5	46[C], 11[N], 27[O],
PRO	28	CD	10	5	5[C], 5[O],
VAL	29	CG2	84	5	46[C], 11[N], 27[O],
VAL	29	CG1	76	5	22[O], 11[N], 43[C],
ASN	45	CG	81	5	24[O], 11[N], 46[C],
ASN	45	ND2	80	5	10[N], 46[C], 24[O],
ASN	45	OD1	69	5	20[O], 10[N], 39[C],
GLU	47	OE2	56	5	22[O], 31[C], 3[N],
GLU	47	CD	49	5	20[O], 25[C], 4[N],
GLU	47	OE1	52	5	21[O], 29[C], 2[N],
GLU	47	CG	54	5	25[C], 5[N], 24[O],
PHE	51	CD2	20	5	10[C], 10[O],
PHE	51	CZ	48	5	18[O], 2[N], 28[C],
PHE	51	CE1	46	5	27[C], 19[O],
PHE	51	CG	25	5	14[C], 11[O],
PHE	51	CD1	34	5	14[O], 20[C],
PHE	51	CE2	32	5	19[C], 13[O],
THR	54	OG1	56	5	23[O], 4[N], 29[C],
THR	54	CG2	42	5	16[O], 24[C], 2[N],
ASN	55	OD1	5	5	1[C], 4[O],
ASN	55	CG	5	5	5[O],
ASN	55	ND2	1	5	1[O],
CYS	56	SG	84	5	11[N], 46[C], 27[O],
GLU	58	OE1	57	5	15[O], 31[C], 11[N],
GLU	58	CG	40	5	11[N], 21[C], 8[O],
GLU	58	CD	57	5	15[O], 11[N], 31[C],
GLU	58	OE2	59	5	17[O], 11[N], 31[C],
ARG	59	CG	12	5	6[O], 4[N], 2[C],
ARG	59	NE	22	5	8[C], 4[N], 10[O],
ARG	59	CD	3	5	3[O],
ARG	59	CZ	26	5	10[O], 12[C], 4[N],
SER	60	OG	7	5	7[O],
VAL	80	CG2	16	5	7[C], 6[N], 3[O],
VAL	80	CG1	30	5	8[O], 7[N], 15[C],
LEU	88	CD2	52	5	11[N], 28[C], 13[O],
LEU	88	CD1	60	5	11[N], 34[C], 15[O],
LEU	88	CG	50	5	13[O], 11[N], 26[C],
PRO	89	CD	21	5	14[C], 4[N], 3[O],
PRO	89	CG	17	5	3[O], 13[C], 1[N],
PRO	90	CG	19	5	3[O], 10[C], 6[N],
PRO	90	CD	20	5	3[O], 6[N], 11[C],
CYS	91	SG	59	5	31[C], 11[N], 17[O],
ILE	93	CD1	1	5	1[O],
ILE	93	CG1	3	5	3[O],
ILE	93	CG2	3	5	3[O],
CYS	94	SG	54	5	31[C], 11[N], 12[O],
ARG	95	CD	1	5	1[O],
ARG	95	NE	3	5	3[O],
ARG	95	CG	3	5	3[O],
MET	98	SD	1	5	1[O],
MET	98	CE	6	5	2[N], 2[C], 2[O],
LEU	110	CD2	4	5	1[N], 3[C],
Total = 63


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