Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
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_50(3C41/J) = [6.9]	Download	1704.41	7.22	MHYDASYISFDGILRKEILMTLLDVKHVQKIYKTRFQGNQVEALKDIHFTVEKGDYVAIMGESGSGKSTLLNILAMLDKPSRGQVYLNGTDTATIKNSQASSFRREKLGFVFQDFNLLDTLSVKDNILLPLVLSRRPITEMMKKLVVTAENLGINQLQEKYPYEISGGQKQRVAVARAIITEPEILLADEPTGALDSKSSAALLDVFDEINERGQTILMVTHSTAAASRAKRVLFIKDGILYNQIYRGEKTERQMFQEISDTLTVMASEVN
Complex: ATP_A_5(1B0U) / Model_65(1B0U/A) = [6.1]	Download	1284.67	13.39	MHYDASYISFDGILRKEILMTLLDVKHVQKIYKTRFQGNQVEALKDIHFTVEKGDYVAIMGESGSGKSTLLNILAMLDKPSRGQVYLNGTDTATIKNSQASSFRREKLGFVFQDFNLLDTLSVKDNILLPLVLSRRPITEMMKKLVVTAENLGINQLQEKYPYEISGGQKQRVAVARAIITEPEILLADEPTGALDSKSSAALLDVFDEINERGQTILMVTHSTAAASRAKRVLFIKDGILYNQIYRGEKTERQMFQEISDTLTVMASEVN
Complex: ADP_A_3(1F3O) / Model_3(1F3O/A) = [6.0]	Download	1365.95	4.70	MHYDASYISFDGILRKEILMTLLDVKHVQKIYKTRFQGNQVEALKDIHFTVEKGDYVAIMGESGSGKSTLLNILAMLDKPSRGQVYLNGTDTATIKNSQASSFRREKLGFVFQDFNLLDTLSVKDNILLPLVLSRRPITEMMKKLVVTAENLGINQLQEKYPYEISGGQKQRVAVARAIITEPEILLADEPTGALDSKSSAALLDVFDEINERGQTILMVTHSTAAASRAKRVLFIKDGILYNQIYRGEKTERQMFQEISDTLTVMASEVN
Consensus [pKd Mean = 6.33]	-	1451 (s=181)	8 (s=3)	MHYDASYISFDGILRKEILMTLLDVKHVQKIYKTRFQGNQVEALKDIHFTVEKGDYVAIMGESGSGKSTLLNILAMLDKPSRGQVYLNGTDTATIKNSQASSFRREKLGFVFQDFNLLDTLSVKDNILLPLVLSRRPITEMMKKLVVTAENLGINQLQEKYPYEISGGQKQRVAVARAIITEPEILLADEPTGALDSKSSAALLDVFDEINERGQTILMVTHSTAAASRAKRVLFIKDGILYNQIYRGEKTERQMFQEISDTLTVMASEVN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	30	CE	17	3	8[N], 8[C], 1[O],
LYS	30	CG	15	3	4[N], 9[C], 2[O],
LYS	30	NZ	6	3	3[C], 3[N],
LYS	30	CD	5	3	3[N], 2[C],
TYR	32	CG	38	3	10[N], 8[O], 20[C],
TYR	32	CE2	38	3	2[P], 10[N], 8[O], 18[C],
TYR	32	CZ	43	3	2[P], 10[N], 11[O], 20[C],
TYR	32	CD1	44	3	10[N], 20[C], 12[O], 2[P],
TYR	32	CD2	35	3	10[N], 19[C], 6[O],
TYR	32	CE1	46	3	10[N], 14[O], 20[C], 2[P],
LYS	33	CD	16	3	2[O], 8[C], 6[N],
LYS	33	CG	5	3	2[N], 2[C], 1[O],
LYS	33	CE	16	3	8[C], 1[O], 7[N],
LYS	33	NZ	7	3	4[C], 3[N],
THR	34	OG1	2	3	1[N], 1[C],
THR	34	CG2	9	3	5[C], 1[O], 3[N],
PHE	36	CZ	22	3	5[N], 10[C], 6[O], 1[P],
PHE	36	CE1	23	3	1[P], 5[N], 7[O], 10[C],
PHE	36	CE2	21	3	5[N], 10[C], 5[O], 1[P],
PHE	36	CD2	20	3	5[N], 5[O], 10[C],
PHE	36	CD1	22	3	1[P], 5[N], 10[C], 6[O],
PHE	36	CG	19	3	10[C], 4[O], 5[N],
GLN	37	CD	3	3	2[N], 1[C],
GLN	37	NE2	3	3	2[N], 1[C],
GLN	37	OE1	3	3	2[N], 1[C],
GLN	37	CG	3	3	1[C], 2[N],
ASN	39	ND2	14	3	3[O], 9[C], 2[N],
ASN	39	OD1	11	3	2[N], 3[O], 6[C],
ASN	39	CG	12	3	7[C], 3[O], 2[N],
GLN	40	CD	1	3	1[O],
GLN	40	NE2	2	3	2[O],
VAL	41	CG2	30	3	1[P], 10[O], 14[C], 5[N],
VAL	41	CG1	34	3	2[P], 5[N], 12[O], 15[C],
LEU	44	CG	16	3	9[O], 4[C], 3[P],
LEU	44	CD1	4	3	4[O],
LEU	44	CD2	17	3	10[O], 4[C], 3[P],
ILE	59	CG2	2	3	2[O],
GLU	62	CG	1	3	1[O],
SER	63	OG	39	3	25[O], 6[C], 1[N], 7[P],
SER	65	OG	30	3	1[N], 2[C], 20[O], 7[P],
LYS	67	CD	28	3	8[P], 1[N], 19[O],
LYS	67	CG	35	3	8[P], 24[O], 2[C], 1[N],
LYS	67	CE	34	3	8[P], 1[C], 24[O], 1[N],
LYS	67	NZ	33	3	7[P], 23[O], 2[C], 1[N],
SER	68	OG	42	3	8[P], 6[C], 26[O], 2[N],
THR	69	OG1	82	3	6[P], 30[C], 31[O], 15[N],
THR	69	CG2	51	3	22[C], 16[O], 9[N], 4[P],
LEU	71	CG	1	3	1[O],
LEU	71	CD1	1	3	1[O],
ASN	72	ND2	21	3	2[P], 9[O], 5[C], 5[N],
ASN	72	OD1	14	3	1[P], 3[C], 8[O], 2[N],
ASN	72	CG	12	3	3[P], 1[C], 5[O], 3[N],
ASP	78	CG	17	3	8[C], 2[O], 7[N],
ASP	78	OD2	29	3	11[N], 11[C], 6[O], 1[P],
ASP	78	OD1	12	3	7[C], 5[N],
GLN	113	NE2	10	3	7[O], 3[P],
GLN	113	CD	8	3	1[P], 7[O],
GLN	113	CG	4	3	1[P], 3[O],
GLN	113	OE1	6	3	2[P], 4[O],
ASP	189	OD2	30	3	21[O], 1[N], 8[P],
ASP	189	CG	19	3	6[P], 1[N], 12[O],
ASP	189	OD1	25	3	7[P], 17[O], 1[N],
GLU	190	CG	11	3	8[O], 3[P],
GLU	190	CD	16	3	11[O], 1[N], 4[P],
GLU	190	OE2	17	3	12[O], 1[N], 4[P],
GLU	190	OE1	15	3	1[N], 11[O], 3[P],
VAL	220	CG2	10	3	3[P], 7[O],
VAL	220	CG1	20	3	1[N], 14[O], 5[P],
HIS	222	ND1	5	3	1[P], 4[O],
HIS	222	CG	1	3	1[O],
HIS	222	CE1	8	3	2[P], 6[O],
HIS	222	CD2	5	3	2[P], 3[O],
HIS	222	NE2	11	3	3[P], 8[O],
ILE	236	CG2	8	3	2[P], 6[O],
ILE	236	CD1	1	3	1[O],
ILE	236	CG1	3	3	3[O],
ASP	238	OD1	1	3	1[O],
ASP	238	CG	1	3	1[O],
Total = 78


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