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: ANP_J_5(3C41) / Model_11(3C41/J) = [6.2]	Download	963.01	-1.12	MNEKIIEIKHLRKSFGENEVLKDISVTVNKGEVVTIIGSSGSGKSTFLRCINLLEKPTGGEIIYNGENVLAPKYNLPKYRTNLGMVFQSFNLFNNMNVLENCMSGQTTVLKRDKETAKKVAIENLEKVGMDRYIEAKPAQLSGGQKQRVAIARALSMNPDVLLFDEPTSALDPEMVGEVLNTIKDLAHTGLTMLIVTHEMEFAKDVSDRVIFMDKGVIAEEGTPEDIFVHPKEERTKEFLSRILNA
Complex: AT4_A_5(2OLK) / Model_7(2OLK/A) = [6.0]	Download	1015.83	-3.76	MNEKIIEIKHLRKSFGENEVLKDISVTVNKGEVVTIIGSSGSGKSTFLRCINLLEKPTGGEIIYNGENVLAPKYNLPKYRTNLGMVFQSFNLFNNMNVLENCMSGQTTVLKRDKETAKKVAIENLEKVGMDRYIEAKPAQLSGGQKQRVAIARALSMNPDVLLFDEPTSALDPEMVGEVLNTIKDLAHTGLTMLIVTHEMEFAKDVSDRVIFMDKGVIAEEGTPEDIFVHPKEERTKEFLSRILNA
Complex: ADP_A_5(2Q0H) / Model_9(2Q0H/A) = [5.5]	Download	913.79	1.47	MNEKIIEIKHLRKSFGENEVLKDISVTVNKGEVVTIIGSSGSGKSTFLRCINLLEKPTGGEIIYNGENVLAPKYNLPKYRTNLGMVFQSFNLFNNMNVLENCMSGQTTVLKRDKETAKKVAIENLEKVGMDRYIEAKPAQLSGGQKQRVAIARALSMNPDVLLFDEPTSALDPEMVGEVLNTIKDLAHTGLTMLIVTHEMEFAKDVSDRVIFMDKGVIAEEGTPEDIFVHPKEERTKEFLSRILNA
Complex: ATP_A_6(4YMV) / Model_21(4YMV/A) = [5.3]	Download	1080.99	-4.26	MNEKIIEIKHLRKSFGENEVLKDISVTVNKGEVVTIIGSSGSGKSTFLRCINLLEKPTGGEIIYNGENVLAPKYNLPKYRTNLGMVFQSFNLFNNMNVLENCMSGQTTVLKRDKETAKKVAIENLEKVGMDRYIEAKPAQLSGGQKQRVAIARALSMNPDVLLFDEPTSALDPEMVGEVLNTIKDLAHTGLTMLIVTHEMEFAKDVSDRVIFMDKGVIAEEGTPEDIFVHPKEERTKEFLSRILNA
Complex: AGS_B_6(3C4J) / Model_23(3C4J/B) = [5.1]	Download	1443.73	5.35	MNEKIIEIKHLRKSFGENEVLKDISVTVNKGEVVTIIGSSGSGKSTFLRCINLLEKPTGGEIIYNGENVLAPKYNLPKYRTNLGMVFQSFNLFNNMNVLENCMSGQTTVLKRDKETAKKVAIENLEKVGMDRYIEAKPAQLSGGQKQRVAIARALSMNPDVLLFDEPTSALDPEMVGEVLNTIKDLAHTGLTMLIVTHEMEFAKDVSDRVIFMDKGVIAEEGTPEDIFVHPKEERTKEFLSRILNA
Consensus [pKd Mean = 5.62]	-	1083 (s=188)	0 (s=3)	MNEKIIEIKHLRKSFGENEVLKDISVTVNKGEVVTIIGSSGSGKSTFLRCINLLEKPTGGEIIYNGENVLAPKYNLPKYRTNLGMVFQSFNLFNNMNVLENCMSGQTTVLKRDKETAKKVAIENLEKVGMDRYIEAKPAQLSGGQKQRVAIARALSMNPDVLLFDEPTSALDPEMVGEVLNTIKDLAHTGLTMLIVTHEMEFAKDVSDRVIFMDKGVIAEEGTPEDIFVHPKEERTKEFLSRILNA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	13	CG	23	5	11[C], 6[O], 6[N],
LYS	13	CE	39	5	18[N], 1[O], 20[C],
LYS	13	CD	4	5	2[C], 2[N],
LYS	13	NZ	25	5	13[C], 12[N],
PHE	15	CE2	112	5	50[C], 5[P], 32[O], 25[N],
PHE	15	CE1	78	5	25[N], 42[C], 11[O],
PHE	15	CD2	108	5	50[C], 5[P], 28[O], 25[N],
PHE	15	CZ	104	5	25[N], 24[O], 5[P], 50[C],
PHE	15	CG	93	5	50[C], 18[O], 25[N],
PHE	15	CD1	78	5	11[O], 42[C], 25[N],
ASN	18	CG	72	5	41[C], 18[O], 13[N],
ASN	18	OD1	68	5	38[C], 18[O], 12[N],
ASN	18	ND2	75	5	14[N], 18[O], 43[C],
VAL	20	CG2	113	5	50[C], 6[P], 36[O], 21[N],
VAL	20	CG1	116	5	17[N], 45[C], 9[P], 45[O],
LEU	21	CD2	29	5	5[C], 5[P], 19[O],
LEU	21	CD1	5	5	5[O],
LEU	21	CG	21	5	5[C], 4[P], 12[O],
ILE	36	CG2	7	5	7[O],
SER	39	OG	20	5	1[S], 12[O], 6[P], 1[N],
SER	40	OG	61	5	1[N], 38[O], 2[S], 11[P], 9[C],
SER	42	OG	52	5	1[S], 34[O], 3[C], 13[P], 1[N],
LYS	44	CD	47	5	1[N], 13[P], 2[S], 31[O],
LYS	44	CG	57	5	13[P], 1[C], 40[O], 2[S], 1[N],
LYS	44	CE	53	5	2[S], 37[O], 13[P], 1[N],
LYS	44	NZ	61	5	1[N], 41[O], 2[S], 13[P], 4[C],
SER	45	OG	66	5	2[N], 8[C], 13[P], 2[S], 41[O],
THR	46	OG1	134	5	24[N], 1[S], 50[O], 48[C], 11[P],
THR	46	CG2	78	5	33[C], 5[P], 26[O], 14[N],
LEU	48	CG	3	5	3[O],
LEU	48	CD1	3	5	3[O],
ARG	49	CD	33	5	4[P], 9[C], 11[O], 9[N],
ARG	49	CG	13	5	9[O], 1[C], 3[N],
ARG	49	NE	45	5	15[C], 4[P], 15[O], 11[N],
ARG	49	CZ	66	5	20[C], 7[P], 24[O], 15[N],
GLU	55	OE1	50	5	23[C], 4[O], 23[N],
GLU	55	CG	32	5	1[O], 17[C], 14[N],
GLU	55	OE2	48	5	21[N], 1[P], 23[C], 3[O],
GLU	55	CD	43	5	19[N], 3[O], 21[C],
GLN	88	CG	2	5	1[O], 1[S],
GLN	88	OE1	14	5	1[S], 10[O], 3[P],
GLN	88	CD	6	5	1[P], 4[O], 1[S],
GLN	88	NE2	5	5	1[P], 3[O], 1[S],
ASP	165	OD1	42	5	11[P], 28[O], 2[S], 1[N],
ASP	165	CG	31	5	1[S], 21[O], 8[P], 1[N],
ASP	165	OD2	45	5	13[P], 29[O], 2[S], 1[N],
GLU	166	CG	23	5	7[P], 14[O], 2[S],
GLU	166	OE1	26	5	6[P], 18[O], 1[S], 1[N],
GLU	166	CD	33	5	1[N], 22[O], 2[S], 8[P],
GLU	166	OE2	41	5	2[S], 29[O], 9[P], 1[N],
SER	169	OG	4	5	1[S], 2[O], 1[P],
VAL	196	CG2	23	5	1[S], 16[O], 6[P],
VAL	196	CG1	35	5	1[N], 23[O], 2[S], 9[P],
HIS	198	NE2	21	5	2[S], 14[O], 5[P],
HIS	198	CD2	12	5	1[S], 8[O], 3[P],
HIS	198	CG	5	5	1[P], 3[O], 1[S],
HIS	198	ND1	5	5	1[P], 3[O], 1[S],
HIS	198	CE1	14	5	1[S], 10[O], 3[P],
MET	213	CG	5	5	5[O],
MET	213	SD	17	5	4[P], 13[O],
MET	213	CE	23	5	7[P], 16[O],
PHE	239	CZ	1	5	1[O],
PHE	239	CE2	1	5	1[O],
Total = 63


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