Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (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_91(3C41/J) = [6.9]	Download	1153.67	2.24	MNKIVEVQNVTKVYGKNNEKKTQALSGISFDVEKGEFIGIMGASGSGKSTLLNILSTLDKPTDGHIRINQKDVTTLKGNQLADFRANEIGFIFQDFNLLESLTAQENIAVPLSLQGVRPKEIKQRVQKIAERLSISHILESYPSEISGGQKQRVAAARALITQPTILLGDEPTGALDSKSARDLLDTMDELNTKDHVSILLVTHDPFSASYCQRILFIKDGGIHQEVKRGDQSRDSFYREILSILGNLEQ
Complex: ATP_A_5(1B0U) / Model_96(1B0U/A) = [5.8]	Download	825.50	11.72	MNKIVEVQNVTKVYGKNNEKKTQALSGISFDVEKGEFIGIMGASGSGKSTLLNILSTLDKPTDGHIRINQKDVTTLKGNQLADFRANEIGFIFQDFNLLESLTAQENIAVPLSLQGVRPKEIKQRVQKIAERLSISHILESYPSEISGGQKQRVAAARALITQPTILLGDEPTGALDSKSARDLLDTMDELNTKDHVSILLVTHDPFSASYCQRILFIKDGGIHQEVKRGDQSRDSFYREILSILGNLEQ
Complex: ADP_A_5(5L22) / Model_105(5L22/A) = [4.6]	Download	1373.77	5.50	MNKIVEVQNVTKVYGKNNEKKTQALSGISFDVEKGEFIGIMGASGSGKSTLLNILSTLDKPTDGHIRINQKDVTTLKGNQLADFRANEIGFIFQDFNLLESLTAQENIAVPLSLQGVRPKEIKQRVQKIAERLSISHILESYPSEISGGQKQRVAAARALITQPTILLGDEPTGALDSKSARDLLDTMDELNTKDHVSILLVTHDPFSASYCQRILFIKDGGIHQEVKRGDQSRDSFYREILSILGNLEQ
Consensus [pKd Mean = 5.77]	-	1117 (s=225)	6 (s=3)	MNKIVEVQNVTKVYGKNNEKKTQALSGISFDVEKGEFIGIMGASGSGKSTLLNILSTLDKPTDGHIRINQKDVTTLKGNQLADFRANEIGFIFQDFNLLESLTAQENIAVPLSLQGVRPKEIKQRVQKIAERLSISHILESYPSEISGGQKQRVAAARALITQPTILLGDEPTGALDSKSARDLLDTMDELNTKDHVSILLVTHDPFSASYCQRILFIKDGGIHQEVKRGDQSRDSFYREILSILGNLEQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	12	CD	15	3	2[O], 5[N], 8[C],
LYS	12	CG	8	3	2[N], 4[C], 2[O],
LYS	12	CE	22	3	2[O], 10[C], 10[N],
LYS	12	NZ	10	3	6[C], 4[N],
VAL	13	CG1	2	3	1[C], 1[N],
TYR	14	CE2	41	3	2[P], 9[O], 10[N], 20[C],
TYR	14	CG	38	3	10[N], 20[C], 8[O],
TYR	14	CD2	38	3	8[O], 10[N], 20[C],
TYR	14	CZ	45	3	10[N], 20[C], 2[P], 13[O],
TYR	14	CE1	46	3	14[O], 2[P], 10[N], 20[C],
TYR	14	CD1	44	3	20[C], 10[N], 12[O], 2[P],
ASN	17	OD1	30	3	7[N], 15[C], 1[P], 7[O],
ASN	17	ND2	37	3	19[C], 7[N], 10[O], 1[P],
ASN	17	CG	33	3	17[C], 7[N], 8[O], 1[P],
ASN	18	CG	4	3	2[C], 2[N],
ASN	18	ND2	2	3	2[N],
GLU	19	CD	2	3	1[C], 1[N],
GLU	19	OE2	3	3	1[C], 2[N],
GLU	19	CG	4	3	2[C], 2[N],
LYS	20	NZ	22	3	5[N], 10[C], 6[O], 1[P],
LYS	20	CG	15	3	2[O], 9[C], 4[N],
LYS	20	CE	19	3	5[N], 10[C], 4[O],
LYS	20	CD	19	3	4[O], 5[N], 10[C],
THR	22	CG2	13	3	7[C], 2[N], 4[O],
THR	22	OG1	21	3	4[N], 11[C], 6[O],
LEU	25	CG	11	3	7[O], 2[P], 2[C],
LEU	25	CD1	3	3	3[O],
LEU	25	CD2	14	3	2[C], 9[O], 3[P],
ILE	40	CG2	2	3	2[O],
SER	44	OG	41	3	25[O], 8[P], 7[C], 1[N],
SER	46	OG	34	3	8[P], 23[O], 2[C], 1[N],
LYS	48	CE	32	3	23[O], 8[P], 1[N],
LYS	48	CG	34	3	1[N], 1[C], 24[O], 8[P],
LYS	48	CD	27	3	1[N], 8[P], 18[O],
LYS	48	NZ	33	3	23[O], 7[P], 1[N], 2[C],
SER	49	OG	43	3	3[N], 6[C], 26[O], 8[P],
THR	50	CG2	47	3	17[O], 3[P], 8[N], 19[C],
THR	50	OG1	81	3	30[O], 6[P], 15[N], 30[C],
LEU	52	CG	1	3	1[O],
LEU	52	CD1	1	3	1[O],
ASN	53	OD1	5	3	4[O], 1[C],
ASN	53	CG	11	3	5[O], 3[P], 2[N], 1[C],
ASN	53	ND2	31	3	3[P], 13[O], 8[C], 7[N],
ASP	59	OD1	14	3	6[N], 8[C],
ASP	59	CG	18	3	2[O], 9[C], 7[N],
ASP	59	OD2	32	3	1[P], 7[O], 12[C], 12[N],
GLN	94	CG	9	3	2[P], 7[O],
GLN	94	NE2	18	3	13[O], 5[P],
GLN	94	CD	16	3	13[O], 3[P],
GLN	94	OE1	15	3	4[P], 11[O],
ASP	170	CG	20	3	1[N], 13[O], 6[P],
ASP	170	OD2	30	3	21[O], 8[P], 1[N],
ASP	170	OD1	29	3	1[N], 7[P], 21[O],
GLU	171	OE1	20	3	14[O], 5[P], 1[N],
GLU	171	OE2	21	3	5[P], 15[O], 1[N],
GLU	171	CG	14	3	10[O], 4[P],
GLU	171	CD	20	3	1[N], 14[O], 5[P],
VAL	202	CG1	17	3	1[N], 11[O], 5[P],
VAL	202	CG2	9	3	2[P], 7[O],
HIS	204	CG	1	3	1[O],
HIS	204	CD2	5	3	3[O], 2[P],
HIS	204	CE1	8	3	6[O], 2[P],
HIS	204	ND1	3	3	2[O], 1[P],
HIS	204	NE2	11	3	8[O], 3[P],
ILE	218	CG1	4	3	4[O],
ILE	218	CD1	6	3	1[P], 5[O],
ILE	218	CG2	9	3	2[P], 7[O],
Total = 67


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