Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: DG2_A_3(3FDZ) / Model_12(3FDZ/A) = [5.4]	Download	273.36	-7.05	MKLVLLRHGESEANFENYWTGWLDVALTEKGKEQAAVAGQKMLEAGLQFDAVYTSVLKRAILTGQVALEEMGQLWLPIIKTWRLNERHYGDLVGKNKDKMKEIYGKDQVKTWRRGYTEVPPLTAENRFDRRYDHLDPHLIPYGESLEMTVNRIIPLWQDHLAPKLKDRQDLLVVGHGNSIRALTKYLEDVPEDQMDTIDIPNAQPIQYTLADDLTILDKKIL
Complex: VO3_A_2(1E59) / Model_2(1E59/A) = [5.3]	Download	564.34	-11.80	MKLVLLRHGESEANFENYWTGWLDVALTEKGKEQAAVAGQKMLEAGLQFDAVYTSVLKRAILTGQVALEEMGQLWLPIIKTWRLNERHYGDLVGKNKDKMKEIYGKDQVKTWRRGYTEVPPLTAENRFDRRYDHLDPHLIPYGESLEMTVNRIIPLWQDHLAPKLKDRQDLLVVGHGNSIRALTKYLEDVPEDQMDTIDIPNAQPIQYTLADDLTILDKKIL
Complex: 3PG_B_9(3GP5) / Model_40(3GP5/B) = [4.8]	Download	279.87	-9.10	MKLVLLRHGESEANFENYWTGWLDVALTEKGKEQAAVAGQKMLEAGLQFDAVYTSVLKRAILTGQVALEEMGQLWLPIIKTWRLNERHYGDLVGKNKDKMKEIYGKDQVKTWRRGYTEVPPLTAENRFDRRYDHLDPHLIPYGESLEMTVNRIIPLWQDHLAPKLKDRQDLLVVGHGNSIRALTKYLEDVPEDQMDTIDIPNAQPIQYTLADDLTILDKKIL
Complex: CIT_A_4(1YFK) / Model_18(1YFK/A) = [3.2]	Download	637.52	-10.63	MKLVLLRHGESEANFENYWTGWLDVALTEKGKEQAAVAGQKMLEAGLQFDAVYTSVLKRAILTGQVALEEMGQLWLPIIKTWRLNERHYGDLVGKNKDKMKEIYGKDQVKTWRRGYTEVPPLTAENRFDRRYDHLDPHLIPYGESLEMTVNRIIPLWQDHLAPKLKDRQDLLVVGHGNSIRALTKYLEDVPEDQMDTIDIPNAQPIQYTLADDLTILDKKIL
Consensus [pKd Mean = 4.67]	-	438 (s=164)	-9 (s=1)	MKLVLLRHGESEANFENYWTGWLDVALTEKGKEQAAVAGQKMLEAGLQFDAVYTSVLKRAILTGQVALEEMGQLWLPIIKTWRLNERHYGDLVGKNKDKMKEIYGKDQVKTWRRGYTEVPPLTAENRFDRRYDHLDPHLIPYGESLEMTVNRIIPLWQDHLAPKLKDRQDLLVVGHGNSIRALTKYLEDVPEDQMDTIDIPNAQPIQYTLADDLTILDKKIL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	7	CZ	48	4	31[O], 4[V], 3[P], 10[C],
ARG	7	NE	42	4	8[C], 3[P], 4[V], 27[O],
ARG	7	CG	15	4	1[V], 1[P], 4[C], 9[O],
ARG	7	CD	23	4	6[C], 1[P], 2[V], 14[O],
HIS	8	NE2	32	4	19[O], 2[V], 1[P], 10[C],
HIS	8	ND1	18	4	1[V], 1[P], 6[C], 10[O],
HIS	8	CD2	20	4	12[O], 1[V], 1[P], 6[C],
HIS	8	CE1	34	4	2[V], 1[P], 10[C], 21[O],
HIS	8	CG	13	4	1[V], 1[P], 2[C], 9[O],
GLU	10	CG	3	4	3[O],
SER	11	OG	31	4	18[O], 2[V], 1[P], 10[C],
ASN	14	OD1	36	4	1[V], 1[P], 12[C], 22[O],
ASN	14	ND2	49	4	31[O], 4[V], 3[P], 11[C],
ASN	14	CG	43	4	26[O], 12[C], 2[P], 3[V],
ASN	17	CG	3	4	3[O],
ASN	17	OD1	13	4	10[O], 2[C], 1[P],
TRP	19	CE3	37	4	7[C], 1[P], 4[V], 25[O],
TRP	19	NE1	32	4	18[O], 10[C], 2[P], 2[V],
TRP	19	CD1	34	4	19[O], 2[V], 2[P], 11[C],
TRP	19	CE2	33	4	21[O], 2[V], 2[P], 8[C],
TRP	19	CG	41	4	25[O], 2[V], 2[P], 12[C],
TRP	19	CZ3	29	4	4[V], 6[C], 19[O],
TRP	19	CZ2	26	4	16[O], 6[C], 2[V], 2[P],
TRP	19	CD2	38	4	25[O], 2[V], 2[P], 9[C],
THR	20	CG2	36	4	22[O], 11[C], 1[P], 2[V],
THR	20	OG1	44	4	27[O], 11[C], 3[P], 3[V],
TRP	22	CD1	4	4	4[O],
VAL	25	CG1	4	4	3[O], 1[V],
VAL	25	CG2	8	4	5[O], 1[P], 2[C],
LEU	27	CD2	1	4	1[O],
SER	55	OG	1	4	1[O],
LEU	57	CD1	6	4	1[P], 5[O],
LEU	57	CG	1	4	1[O],
ARG	59	CZ	33	4	2[V], 1[P], 10[C], 20[O],
ARG	59	CG	9	4	7[O], 1[P], 1[V],
ARG	59	NE	29	4	18[O], 8[C], 1[P], 2[V],
ARG	59	CD	26	4	16[O], 2[V], 1[P], 7[C],
GLU	86	OE1	50	4	31[O], 4[V], 3[P], 12[C],
GLU	86	OE2	55	4	4[V], 3[P], 12[C], 36[O],
GLU	86	CD	54	4	4[V], 3[P], 12[C], 35[O],
GLU	86	CG	49	4	31[O], 3[V], 3[P], 12[C],
ARG	87	NE	36	4	2[V], 2[P], 7[C], 25[O],
ARG	87	CG	16	4	4[C], 2[V], 10[O],
ARG	87	CZ	34	4	2[V], 2[P], 9[C], 21[O],
ARG	87	CD	25	4	6[C], 2[P], 2[V], 15[O],
TYR	89	CE1	41	4	25[O], 12[C], 2[P], 2[V],
TYR	89	CZ	46	4	29[O], 12[C], 2[P], 3[V],
TYR	89	CD1	38	4	22[O], 12[C], 2[P], 2[V],
TYR	89	CG	40	4	24[O], 12[C], 2[P], 2[V],
TYR	89	CE2	51	4	32[O], 12[C], 3[P], 4[V],
TYR	89	CD2	45	4	28[O], 11[C], 3[P], 3[V],
VAL	93	CG2	10	4	3[C], 7[O],
VAL	93	CG1	6	4	6[O],
LYS	97	NZ	55	4	4[V], 3[P], 12[C], 36[O],
LYS	97	CD	47	4	29[O], 12[C], 2[P], 4[V],
LYS	97	CE	53	4	35[O], 12[C], 2[P], 4[V],
LYS	97	CG	34	4	10[C], 2[V], 2[P], 20[O],
LYS	101	NZ	3	4	3[O],
LYS	101	CE	3	4	3[O],
VAL	109	CG1	4	4	4[O],
ARG	113	NE	41	4	24[O], 3[V], 2[P], 12[C],
ARG	113	CD	28	4	19[O], 2[V], 2[P], 5[C],
ARG	113	CZ	32	4	7[C], 2[P], 3[V], 20[O],
ARG	113	CG	26	4	17[O], 5[C], 2[P], 2[V],
ARG	114	CD	17	4	13[O], 2[P], 2[V],
ARG	114	CG	14	4	10[O], 2[V], 2[P],
ARG	114	NE	21	4	15[O], 2[C], 2[P], 2[V],
ARG	114	CZ	24	4	4[C], 2[P], 3[V], 15[O],
LEU	146	CD1	1	4	1[O],
HIS	176	NE2	6	4	1[P], 5[O],
HIS	176	CD2	6	4	5[O], 1[P],
HIS	176	CE1	13	4	1[P], 3[C], 9[O],
HIS	176	ND1	27	4	8[C], 1[P], 2[V], 16[O],
HIS	176	CG	19	4	12[O], 1[P], 6[C],
ASN	178	OD1	46	4	11[C], 3[P], 3[V], 29[O],
ASN	178	ND2	54	4	35[O], 12[C], 3[P], 4[V],
ASN	178	CG	52	4	3[V], 3[P], 12[C], 34[O],
SER	179	OG	5	4	1[P], 4[O],
ILE	180	CG1	1	4	1[O],
ILE	180	CD1	1	4	1[O],
ARG	181	NE	11	4	8[O], 1[V], 2[P],
ARG	181	CZ	11	4	8[O], 1[V], 2[P],
ARG	181	CG	5	4	5[O],
ARG	181	CD	14	4	9[O], 2[V], 2[P], 1[C],
ASP	199	OD1	17	4	2[V], 2[P], 13[O],
ASP	199	CG	11	4	7[O], 2[V], 2[P],
ASP	199	OD2	10	4	2[V], 8[O],
ILE	200	CG2	1	4	1[O],
ASN	202	ND2	21	4	13[O], 5[C], 1[P], 2[V],
ASN	202	OD1	14	4	10[O], 1[P], 2[V], 1[C],
ASN	202	CG	13	4	2[V], 1[P], 10[O],
Total = 91


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