Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C7_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 C7_S1
Complex: BB2_A_3(1WS1) / Model_4(1WS1/A) = [6.6]	Download	1006.81	11.00	MRYPILIHPNDKLKRTAQPIDVITDETIALLDNLYETMIANDGIGIAAPQVGQNKRIAVIEVDEGEKFELINPEIIEAKGESLDVEGCLSIPHVYGTVKRADEVTVRYYDRDGEEIEVTAFGYLARAFQHEIDHLDGILFIEKMIQQIPEEELEEYMEEHLDD
Complex: MLN_A_4(1BSK) / Model_17(1BSK/A) = [6.4]	Download	1115.55	12.69	MRYPILIHPNDKLKRTAQPIDVITDETIALLDNLYETMIANDGIGIAAPQVGQNKRIAVIEVDEGEKFELINPEIIEAKGESLDVEGCLSIPHVYGTVKRADEVTVRYYDRDGEEIEVTAFGYLARAFQHEIDHLDGILFIEKMIQQIPEEELEEYMEEHLDD
Complex: Y12_A_3(2EW5) / Model_141(2EW5/A) = [6.3]	Download	1247.47	19.40	MRYPILIHPNDKLKRTAQPIDVITDETIALLDNLYETMIANDGIGIAAPQVGQNKRIAVIEVDEGEKFELINPEIIEAKGESLDVEGCLSIPHVYGTVKRADEVTVRYYDRDGEEIEVTAFGYLARAFQHEIDHLDGILFIEKMIQQIPEEELEEYMEEHLDD
Complex: 2PE_A_9(1BSZ) / Model_15(1BSZ/A) = [5.1]	Download	1655.92	12.00	MRYPILIHPNDKLKRTAQPIDVITDETIALLDNLYETMIANDGIGIAAPQVGQNKRIAVIEVDEGEKFELINPEIIEAKGESLDVEGCLSIPHVYGTVKRADEVTVRYYDRDGEEIEVTAFGYLARAFQHEIDHLDGILFIEKMIQQIPEEELEEYMEEHLDD
Complex: BB1_C_9(1G27) / Model_43(1G27/C) = [4.9]	Download	793.72	11.67	MRYPILIHPNDKLKRTAQPIDVITDETIALLDNLYETMIANDGIGIAAPQVGQNKRIAVIEVDEGEKFELINPEIIEAKGESLDVEGCLSIPHVYGTVKRADEVTVRYYDRDGEEIEVTAFGYLARAFQHEIDHLDGILFIEKMIQQIPEEELEEYMEEHLDD
Consensus [pKd Mean = 5.86]	-	1163 (s=287)	13 (s=3)	MRYPILIHPNDKLKRTAQPIDVITDETIALLDNLYETMIANDGIGIAAPQVGQNKRIAVIEVDEGEKFELINPEIIEAKGESLDVEGCLSIPHVYGTVKRADEVTVRYYDRDGEEIEVTAFGYLARAFQHEIDHLDGILFIEKMIQQIPEEELEEYMEEHLDD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	5	CD1	9	9	4[C], 1[N], 4[O],
ILE	5	CG1	6	9	2[C], 4[O],
ILE	5	CG2	12	9	5[O], 2[N], 5[C],
ILE	7	CG2	1	9	1[O],
LEU	13	CD2	1	9	1[O],
MET	38	SD	49	9	12[O], 1[P], 31[C], 5[N],
MET	38	CG	65	9	7[N], 39[C], 1[P], 18[O],
MET	38	CE	8	9	3[C], 5[O],
ASN	41	OD1	23	9	16[C], 1[N], 6[O],
ASN	41	ND2	19	9	1[P], 6[O], 12[C],
ASN	41	CG	22	9	16[C], 6[O],
ASP	42	OD2	23	9	4[O], 1[N], 18[C],
ASP	42	OD1	13	9	11[C], 2[O],
ASP	42	CG	21	9	17[C], 1[N], 3[O],
ILE	44	CG2	150	9	23[O], 12[N], 114[C],
ILE	44	CG1	170	9	30[O], 1[P], 16[N], 122[C],
ILE	44	CD1	159	9	24[O], 1[P], 15[N], 118[C],
ILE	46	CG2	33	9	6[N], 12[C], 1[P], 14[O],
ILE	46	CD1	35	9	12[C], 6[N], 1[P], 16[O],
ILE	46	CG1	38	9	1[P], 17[O], 14[C], 6[N],
PRO	49	CG	1	9	1[O],
GLN	50	CG	36	9	14[C], 6[N], 15[O], 1[P],
GLN	50	OE1	68	9	1[P], 21[O], 39[C], 7[N],
GLN	50	CD	62	9	1[P], 19[O], 35[C], 7[N],
GLN	50	NE2	77	9	1[P], 24[O], 43[C], 9[N],
ILE	57	CG2	2	9	1[O], 1[N],
VAL	59	CG1	5	9	1[N], 3[C], 1[O],
ILE	60	CD1	13	9	13[C],
ILE	60	CG2	21	9	16[C], 1[N], 4[O],
ILE	60	CG1	19	9	18[C], 1[N],
GLU	61	OE1	11	9	1[O], 1[N], 9[C],
GLU	61	CD	6	9	1[O], 5[C],
GLU	61	CG	6	9	1[O], 5[C],
GLU	61	OE2	5	9	5[C],
VAL	62	CG1	20	9	2[O], 1[N], 17[C],
VAL	62	CG2	3	9	3[C],
GLU	64	OE2	3	9	1[O], 2[C],
GLU	64	OE1	1	9	1[C],
ASP	84	CG	50	9	9[O], 4[N], 37[C],
ASP	84	OD2	56	9	41[C], 5[N], 10[O],
ASP	84	OD1	47	9	8[O], 36[C], 3[N],
VAL	85	CG1	38	9	3[N], 27[C], 7[O], 1[B],
VAL	85	CG2	12	9	1[N], 8[C], 2[O],
GLU	86	CD	80	9	1[B], 8[O], 64[C], 7[N],
GLU	86	CG	104	9	11[O], 11[N], 81[C],
GLU	86	OE1	80	9	5[N], 61[C], 13[O], 1[B],
GLU	86	OE2	71	9	1[B], 8[O], 56[C], 6[N],
CYS	88	SG	111	9	12[N], 71[C], 27[O], 1[P],
LEU	89	CD1	114	9	12[N], 71[C], 1[P], 30[O],
LEU	89	CD2	123	9	77[C], 12[N], 33[O], 1[P],
LEU	89	CG	125	9	1[P], 32[O], 80[C], 12[N],
SER	90	OG	32	9	14[O], 1[P], 6[N], 11[C],
ILE	91	CG1	9	9	7[O], 1[C], 1[N],
ILE	91	CD1	4	9	4[O],
ILE	91	CG2	3	9	1[C], 2[O],
PRO	92	CD	18	9	13[C], 5[O],
PRO	92	CG	18	9	12[C], 6[O],
HIS	93	CE1	18	9	11[C], 7[O],
HIS	93	NE2	16	9	6[O], 10[C],
HIS	93	ND1	18	9	7[O], 11[C],
HIS	93	CG	18	9	7[O], 11[C],
HIS	93	CD2	15	9	6[O], 9[C],
VAL	94	CG2	1	9	1[O],
TYR	95	CG	64	9	45[C], 9[N], 10[O],
TYR	95	CD1	47	9	9[O], 35[C], 3[N],
TYR	95	CE1	61	9	10[O], 47[C], 4[N],
TYR	95	CZ	96	9	18[O], 69[C], 9[N],
TYR	95	CE2	118	9	23[O], 10[N], 85[C],
TYR	95	CD2	101	9	10[N], 73[C], 18[O],
VAL	98	CG2	6	9	5[C],
VAL	98	CG1	1	9	1[B],
ARG	100	CZ	22	9	20[C], 1[O],
ARG	100	NE	25	9	23[C], 1[O],
ARG	100	CG	13	9	12[C],
ARG	100	CD	15	9	14[C],
TYR	123	CG	44	9	6[O], 3[N], 35[C],
TYR	123	CD2	64	9	8[O], 50[C], 5[N],
TYR	123	CE1	23	9	17[C], 2[N], 4[O],
TYR	123	CZ	34	9	5[O], 26[C], 3[N],
TYR	123	CD1	25	9	2[N], 19[C], 4[O],
TYR	123	CE2	54	9	42[C], 4[N], 7[O],
ARG	126	CG	41	9	37[C], 3[O],
ARG	126	CD	55	9	8[O], 43[C], 3[N],
ARG	126	CZ	22	9	1[N], 18[C], 2[O],
ARG	126	NE	33	9	2[O], 2[N], 28[C],
HIS	130	CD2	122	9	1[B], 1[P], 30[O], 12[N], 78[C],
HIS	130	CG	123	9	79[C], 12[N], 30[O], 1[P], 1[B],
HIS	130	NE2	136	9	31[O], 1[P], 12[N], 91[C],
HIS	130	ND1	133	9	87[C], 13[N], 31[O], 1[P],
HIS	130	CE1	139	9	93[C], 13[N], 1[P], 31[O],
GLU	131	CG	97	9	1[B], 1[P], 23[O], 7[N], 65[C],
GLU	131	CD	104	9	8[N], 69[C], 25[O], 1[B], 1[P],
GLU	131	OE1	98	9	8[N], 64[C], 24[O], 1[B], 1[P],
GLU	131	OE2	114	9	1[P], 28[O], 74[C], 11[N],
HIS	134	ND1	29	9	15[O], 1[P], 7[C], 6[N],
HIS	134	CD2	68	9	7[N], 42[C], 18[O], 1[P],
HIS	134	NE2	77	9	1[P], 18[O], 51[C], 7[N],
HIS	134	CE1	46	9	6[N], 24[C], 15[O], 1[P],
HIS	134	CG	36	9	14[C], 6[N], 15[O], 1[P],
LEU	139	CD2	8	9	8[O],
PHE	140	CE1	25	9	18[C], 2[N], 1[B], 4[O],
PHE	140	CD2	45	9	26[C], 4[N], 15[O],
PHE	140	CG	27	9	8[O], 17[C], 1[N],
PHE	140	CE2	33	9	12[O], 17[C], 4[N],
PHE	140	CD1	23	9	16[C], 2[N], 1[B], 4[O],
PHE	140	CZ	21	9	14[C], 1[N], 6[O],
ILE	148	CD1	1	9	1[O],
GLU	159	OE2	1	9	1[C],
Total = 108


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