Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: ANP_B_12(3FHT) / Model_26(3FHT/B) = [8.5]	Download	1229.28	21.66	MKTKLPTEWQELSDQLGFQEFTPIQTQLFEPLLAGENLLGVSQTGTGKTLAYLLPSLLRLQKKKAQQLLILAPNTELAGQIFDVCKTWAEAIGLTAQLFLSGSSQKRQIERLKKGPEILIGTPGRIFELIKLKKIKMMNVETIILDEFDQLLDDSQIHFVEKITHYAPRDHQLVYMSATTKFDQEKIVPNTRTIDLSDQKLDNIQHFYMQVDQRHRVDMLRKLAHVEDFRGLVFFNSLSDLGNAEEKLQYRDILAVSLASDVNVKFRKIILEKFKDNQLTLLLATDLLARGIDIDSLECVVNFDIPRDSETYTHRAGRTGRMGKEGYVITLVTHPEEIKKLKKFASIREIVLKNQELYIK
Complex: ADP_A_3(3PEY) / Model_12(3PEY/A) = [7.8]	Download	1086.96	22.61	MKTKLPTEWQELSDQLGFQEFTPIQTQLFEPLLAGENLLGVSQTGTGKTLAYLLPSLLRLQKKKAQQLLILAPNTELAGQIFDVCKTWAEAIGLTAQLFLSGSSQKRQIERLKKGPEILIGTPGRIFELIKLKKIKMMNVETIILDEFDQLLDDSQIHFVEKITHYAPRDHQLVYMSATTKFDQEKIVPNTRTIDLSDQKLDNIQHFYMQVDQRHRVDMLRKLAHVEDFRGLVFFNSLSDLGNAEEKLQYRDILAVSLASDVNVKFRKIILEKFKDNQLTLLLATDLLARGIDIDSLECVVNFDIPRDSETYTHRAGRTGRMGKEGYVITLVTHPEEIKKLKKFASIREIVLKNQELYIK
Complex: AMP_A_2(2GXQ) / Model_48(2GXQ/A) = [5.9]	Download	850.08	36.90	MKTKLPTEWQELSDQLGFQEFTPIQTQLFEPLLAGENLLGVSQTGTGKTLAYLLPSLLRLQKKKAQQLLILAPNTELAGQIFDVCKTWAEAIGLTAQLFLSGSSQKRQIERLKKGPEILIGTPGRIFELIKLKKIKMMNVETIILDEFDQLLDDSQIHFVEKITHYAPRDHQLVYMSATTKFDQEKIVPNTRTIDLSDQKLDNIQHFYMQVDQRHRVDMLRKLAHVEDFRGLVFFNSLSDLGNAEEKLQYRDILAVSLASDVNVKFRKIILEKFKDNQLTLLLATDLLARGIDIDSLECVVNFDIPRDSETYTHRAGRTGRMGKEGYVITLVTHPEEIKKLKKFASIREIVLKNQELYIK
Consensus [pKd Mean = 7.40]	-	1055 (s=156)	27 (s=6)	MKTKLPTEWQELSDQLGFQEFTPIQTQLFEPLLAGENLLGVSQTGTGKTLAYLLPSLLRLQKKKAQQLLILAPNTELAGQIFDVCKTWAEAIGLTAQLFLSGSSQKRQIERLKKGPEILIGTPGRIFELIKLKKIKMMNVETIILDEFDQLLDDSQIHFVEKITHYAPRDHQLVYMSATTKFDQEKIVPNTRTIDLSDQKLDNIQHFYMQVDQRHRVDMLRKLAHVEDFRGLVFFNSLSDLGNAEEKLQYRDILAVSLASDVNVKFRKIILEKFKDNQLTLLLATDLLARGIDIDSLECVVNFDIPRDSETYTHRAGRTGRMGKEGYVITLVTHPEEIKKLKKFASIREIVLKNQELYIK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	16	CD1	9	3	2[O], 2[N], 5[C],
LEU	16	CD2	2	3	2[O],
LEU	16	CG	2	3	2[O],
PHE	18	CZ	59	3	29[C], 15[N], 13[O], 2[P],
PHE	18	CE1	55	3	12[O], 28[C], 15[N],
PHE	18	CG	44	3	6[O], 23[C], 15[N],
PHE	18	CD2	49	3	8[O], 26[C], 15[N],
PHE	18	CD1	47	3	15[N], 25[C], 7[O],
PHE	18	CE2	59	3	14[O], 1[P], 29[C], 15[N],
GLN	19	NE2	2	3	1[C], 1[N],
GLN	19	CG	10	3	4[C], 6[N],
GLN	19	CD	4	3	2[C], 2[N],
GLN	19	OE1	2	3	1[C], 1[N],
GLU	20	CD	5	3	4[N], 1[C],
GLU	20	OE2	2	3	2[N],
GLU	20	OE1	2	3	2[N],
GLU	20	CG	12	3	6[C], 6[N],
PHE	21	CD2	3	3	3[N],
PHE	21	CZ	3	3	3[N],
PHE	21	CD1	15	3	9[N], 6[C],
PHE	21	CE2	3	3	3[N],
PHE	21	CE1	12	3	5[C], 7[N],
PHE	21	CG	12	3	7[N], 5[C],
THR	22	CG2	54	3	28[C], 15[N], 10[O], 1[P],
THR	22	OG1	43	3	1[P], 10[O], 15[N], 17[C],
PRO	23	CD	3	3	3[N],
ILE	24	CG1	2	3	2[O],
ILE	24	CG2	18	3	10[O], 3[P], 2[C], 3[N],
GLN	25	NE2	67	3	15[N], 30[C], 5[P], 17[O],
GLN	25	CD	47	3	10[O], 1[P], 21[C], 15[N],
GLN	25	OE1	36	3	15[N], 18[C], 3[O],
GLN	25	CG	27	3	3[O], 12[N], 12[C],
THR	26	OG1	1	3	1[N],
PHE	29	CE2	3	3	3[N],
PHE	29	CE1	2	3	2[N],
PHE	29	CZ	6	3	6[N],
SER	42	OG	10	3	1[N], 6[O], 3[P],
THR	44	OG1	28	3	5[C], 1[N], 17[O], 5[P],
THR	44	CG2	24	3	3[C], 1[N], 15[O], 5[P],
THR	46	OG1	30	3	19[O], 6[P], 4[C], 1[N],
THR	46	CG2	20	3	1[N], 3[C], 3[P], 13[O],
LYS	48	CE	27	3	6[P], 19[O], 1[N], 1[C],
LYS	48	NZ	27	3	6[P], 19[O], 1[N], 1[C],
LYS	48	CD	24	3	6[P], 16[O], 1[N], 1[C],
LYS	48	CG	28	3	20[O], 6[P], 1[C], 1[N],
THR	49	OG1	56	3	6[P], 29[O], 3[N], 18[C],
THR	49	CG2	35	3	11[C], 19[O], 5[P],
LEU	50	CD2	43	3	8[O], 1[P], 21[C], 13[N],
LEU	50	CD1	38	3	11[N], 18[C], 1[P], 8[O],
LEU	50	CG	45	3	8[O], 1[P], 22[C], 14[N],
TYR	52	CE1	1	3	1[O],
TYR	52	CD2	1	3	1[O],
TYR	52	CD1	2	3	2[O],
LEU	53	CD1	2	3	2[O],
LEU	53	CG	2	3	2[O],
LEU	54	CD1	4	3	2[N], 2[C],
LEU	77	CG	3	3	3[O],
LEU	77	CD1	13	3	10[O], 3[P],
LEU	77	CD2	6	3	5[O], 1[P],
GLN	80	CG	7	3	4[O], 2[P], 1[C],
GLN	80	OE1	8	3	4[O], 3[P], 1[C],
GLN	80	CD	18	3	2[P], 12[O], 4[C],
GLN	80	NE2	29	3	1[N], 7[C], 5[P], 16[O],
ILE	81	CD1	8	3	7[O], 1[P],
ILE	81	CG1	9	3	9[O],
VAL	84	CG2	29	3	15[O], 3[P], 10[C], 1[N],
VAL	84	CG1	27	3	10[C], 2[N], 12[O], 3[P],
TRP	88	CD2	3	3	1[N], 2[C],
TRP	88	CZ2	13	3	7[C], 5[N], 1[O],
TRP	88	CZ3	11	3	5[N], 6[C],
TRP	88	CD1	3	3	1[C], 1[N], 1[O],
TRP	88	NE1	9	3	1[O], 2[N], 6[C],
TRP	88	CE2	12	3	6[C], 5[N], 1[O],
ASP	146	CG	15	3	3[P], 11[O], 1[N],
ASP	146	OD2	23	3	1[N], 6[P], 16[O],
ASP	146	OD1	19	3	1[N], 4[P], 14[O],
GLU	147	CG	6	3	1[P], 5[O],
GLU	147	OE1	10	3	1[N], 6[O], 3[P],
GLU	147	CD	10	3	1[N], 3[P], 6[O],
GLU	147	OE2	19	3	1[N], 14[O], 4[P],
MET	176	CG	13	3	1[N], 3[P], 9[O],
MET	176	CE	7	3	1[P], 6[O],
MET	176	SD	8	3	2[P], 6[O],
SER	177	OG	3	3	1[P], 2[O],
ARG	290	CD	1	3	1[O],
ARG	290	CG	4	3	1[P], 3[O],
ASP	293	CG	39	3	3[N], 12[C], 5[P], 19[O],
ASP	293	OD1	42	3	21[O], 5[P], 13[C], 3[N],
ASP	293	OD2	36	3	4[P], 15[O], 3[N], 14[C],
ASP	295	OD2	18	3	6[O], 2[N], 10[C],
ASP	295	CG	16	3	6[O], 10[C],
ASP	295	OD1	23	3	3[N], 10[C], 10[O],
THR	313	CG2	1	3	1[O],
HIS	314	CG	4	3	3[O], 1[P],
HIS	314	NE2	4	3	3[O], 1[P],
HIS	314	CE1	6	3	1[N], 1[P], 4[O],
HIS	314	ND1	6	3	4[O], 1[P], 1[N],
HIS	314	CD2	4	3	3[O], 1[P],
ARG	318	NE	6	3	4[O], 1[P], 1[N],
ARG	318	CZ	14	3	1[N], 10[O], 3[P],
ARG	318	CD	4	3	3[O], 1[P],
ARG	318	CG	1	3	1[O],
ARG	321	NE	36	3	10[C], 1[N], 20[O], 5[P],
ARG	321	CZ	36	3	20[O], 5[P], 10[C], 1[N],
ARG	321	CD	28	3	5[P], 16[O], 1[N], 6[C],
ARG	321	CG	26	3	5[P], 12[O], 1[N], 8[C],
MET	322	SD	47	3	13[O], 3[P], 20[C], 11[N],
MET	322	CE	43	3	2[P], 11[O], 10[N], 20[C],
MET	322	CG	47	3	11[N], 20[C], 3[P], 13[O],
LYS	324	NZ	2	3	1[C], 1[O],
LYS	324	CD	1	3	1[O],
LYS	324	CE	2	3	1[O], 1[C],
Total = 112


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