Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: AT4_D_8(2OLK) / Model_27(2OLK/D) = [6.0]	Download	895.12	3.79	MTETLIKIENLHKSFGKNEVLKGINLEIKRGEVVVIIGPSGSGKSTLLRSMNLLEEATKGKVIFEGVDITDKKNDLFAMREKMGMVFQQFNLFPNMTVMENITLSPIKTKGESREVAEKRAQELLEKVGLPDKADAYPQSLSGGQQQRIAIARGLAMEPDVLLFDEPTSALDPEMVGEVLAVMQDLAKSGMTMVIVTHEMGFAREVADRVIFMADGVVVEDGTPEQIFEQTQEQRTKDFLRKVL
Complex: ANP_K_6(3C41) / Model_21(3C41/K) = [5.9]	Download	1133.00	-4.11	MTETLIKIENLHKSFGKNEVLKGINLEIKRGEVVVIIGPSGSGKSTLLRSMNLLEEATKGKVIFEGVDITDKKNDLFAMREKMGMVFQQFNLFPNMTVMENITLSPIKTKGESREVAEKRAQELLEKVGLPDKADAYPQSLSGGQQQRIAIARGLAMEPDVLLFDEPTSALDPEMVGEVLAVMQDLAKSGMTMVIVTHEMGFAREVADRVIFMADGVVVEDGTPEQIFEQTQEQRTKDFLRKVL
Complex: 128_A_2(2PMK) / Model_99(2PMK/A) = [5.5]	Download	552.49	2.00	MTETLIKIENLHKSFGKNEVLKGINLEIKRGEVVVIIGPSGSGKSTLLRSMNLLEEATKGKVIFEGVDITDKKNDLFAMREKMGMVFQQFNLFPNMTVMENITLSPIKTKGESREVAEKRAQELLEKVGLPDKADAYPQSLSGGQQQRIAIARGLAMEPDVLLFDEPTSALDPEMVGEVLAVMQDLAKSGMTMVIVTHEMGFAREVADRVIFMADGVVVEDGTPEQIFEQTQEQRTKDFLRKVL
Complex: ADP_A_5(2Q0H) / Model_5(2Q0H/A) = [5.5]	Download	855.61	1.47	MTETLIKIENLHKSFGKNEVLKGINLEIKRGEVVVIIGPSGSGKSTLLRSMNLLEEATKGKVIFEGVDITDKKNDLFAMREKMGMVFQQFNLFPNMTVMENITLSPIKTKGESREVAEKRAQELLEKVGLPDKADAYPQSLSGGQQQRIAIARGLAMEPDVLLFDEPTSALDPEMVGEVLAVMQDLAKSGMTMVIVTHEMGFAREVADRVIFMADGVVVEDGTPEQIFEQTQEQRTKDFLRKVL
Complex: ATP_A_6(4YMV) / Model_31(4YMV/A) = [5.3]	Download	1128.24	-4.26	MTETLIKIENLHKSFGKNEVLKGINLEIKRGEVVVIIGPSGSGKSTLLRSMNLLEEATKGKVIFEGVDITDKKNDLFAMREKMGMVFQQFNLFPNMTVMENITLSPIKTKGESREVAEKRAQELLEKVGLPDKADAYPQSLSGGQQQRIAIARGLAMEPDVLLFDEPTSALDPEMVGEVLAVMQDLAKSGMTMVIVTHEMGFAREVADRVIFMADGVVVEDGTPEQIFEQTQEQRTKDFLRKVL
Consensus [pKd Mean = 5.64]	-	912 (s=213)	0 (s=3)	MTETLIKIENLHKSFGKNEVLKGINLEIKRGEVVVIIGPSGSGKSTLLRSMNLLEEATKGKVIFEGVDITDKKNDLFAMREKMGMVFQQFNLFPNMTVMENITLSPIKTKGESREVAEKRAQELLEKVGLPDKADAYPQSLSGGQQQRIAIARGLAMEPDVLLFDEPTSALDPEMVGEVLAVMQDLAKSGMTMVIVTHEMGFAREVADRVIFMADGVVVEDGTPEQIFEQTQEQRTKDFLRKVL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	13	CD	3	6	2[N], 1[C],
LYS	13	CE	38	6	20[C], 1[O], 17[N],
LYS	13	NZ	25	6	13[C], 12[N],
LYS	13	CG	22	6	10[C], 6[N], 6[O],
PHE	15	CG	94	6	19[O], 25[N], 50[C],
PHE	15	CD2	108	6	28[O], 25[N], 50[C], 5[P],
PHE	15	CE2	113	6	25[N], 33[O], 5[P], 50[C],
PHE	15	CD1	79	6	43[C], 11[O], 25[N],
PHE	15	CE1	81	6	25[N], 13[O], 43[C],
PHE	15	CZ	104	6	5[P], 50[C], 25[N], 24[O],
ASN	18	CG	66	6	18[O], 12[N], 36[C],
ASN	18	OD1	53	6	15[O], 8[N], 30[C],
ASN	18	ND2	73	6	40[C], 18[O], 15[N],
VAL	20	CG1	140	6	20[N], 55[O], 11[P], 54[C],
VAL	20	CG2	138	6	7[P], 63[C], 24[N], 44[O],
LEU	21	CG	22	6	12[O], 5[P], 5[C],
LEU	21	CD1	6	6	6[O],
LEU	21	CD2	31	6	6[P], 5[C], 20[O],
ILE	36	CG2	10	6	1[P], 9[O],
PRO	39	CG	10	6	1[P], 9[O],
PRO	39	CD	10	6	9[O], 1[P],
SER	40	OG	65	6	2[S], 2[N], 42[O], 12[P], 7[C],
SER	42	OG	61	6	1[N], 1[S], 40[O], 4[C], 15[P],
LYS	44	NZ	69	6	1[N], 2[S], 47[O], 4[C], 15[P],
LYS	44	CG	68	6	2[S], 48[O], 1[N], 15[P], 2[C],
LYS	44	CD	56	6	15[P], 2[S], 1[N], 38[O],
LYS	44	CE	61	6	15[P], 2[S], 1[N], 43[O],
SER	45	OG	86	6	15[P], 16[C], 2[S], 50[O], 3[N],
THR	46	OG1	164	6	59[C], 13[P], 61[O], 1[S], 30[N],
THR	46	CG2	97	6	43[C], 6[P], 32[O], 16[N],
LEU	48	CD1	4	6	4[O],
LEU	48	CG	5	6	5[O],
ARG	49	CD	51	6	15[O], 14[N], 17[C], 5[P],
ARG	49	CZ	76	6	18[N], 24[O], 7[P], 27[C],
ARG	49	NE	62	6	23[C], 4[P], 19[O], 16[N],
ARG	49	CG	24	6	6[N], 12[O], 1[P], 5[C],
GLU	55	OE2	59	6	4[O], 26[N], 1[P], 28[C],
GLU	55	OE1	69	6	29[N], 8[O], 31[C], 1[P],
GLU	55	CD	54	6	25[N], 3[O], 26[C],
GLU	55	CG	37	6	17[N], 1[O], 19[C],
GLN	88	OE1	18	6	12[O], 2[S], 4[P],
GLN	88	CG	2	6	1[O], 1[S],
GLN	88	CD	9	6	1[P], 6[O], 2[S],
GLN	88	NE2	7	6	1[P], 4[O], 2[S],
ASP	165	OD1	38	6	1[N], 2[S], 26[O], 9[P],
ASP	165	CG	30	6	21[O], 1[S], 8[P],
ASP	165	OD2	47	6	13[P], 2[S], 1[N], 31[O],
GLU	166	CG	28	6	18[O], 2[S], 8[P],
GLU	166	OE1	35	6	24[O], 2[S], 9[P],
GLU	166	CD	41	6	2[S], 28[O], 1[N], 10[P],
GLU	166	OE2	48	6	2[S], 35[O], 1[N], 10[P],
SER	169	OG	4	6	2[O], 1[S], 1[P],
VAL	196	CG2	26	6	7[P], 1[S], 18[O],
VAL	196	CG1	43	6	1[N], 2[S], 29[O], 11[P],
HIS	198	ND1	6	6	4[O], 1[S], 1[P],
HIS	198	CE1	19	6	13[O], 2[S], 4[P],
HIS	198	CD2	15	6	3[P], 2[S], 10[O],
HIS	198	CG	6	6	1[P], 4[O], 1[S],
HIS	198	NE2	28	6	7[P], 2[S], 18[O], 1[N],
MET	213	SD	27	6	6[P], 21[O],
MET	213	CE	30	6	9[P], 21[O],
MET	213	CG	6	6	6[O],
PHE	239	CE2	1	6	1[O],
PHE	239	CZ	1	6	1[O],
Total = 64


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