Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: TRP_A_3(3LFT) / Model_3(3LFT/A) = [5.6]	Download	687.73	34.24	MLKEIKRRNRMKNKRLIGIIAALAVLVAGSLIYSSMNKSEAQNNKDEKKITKIGVLQFVSHPSLDLIYKGIQDGLAEEGYKDDQVKIDFMNSEGDQSKVATMSKQLVANGNDLVVGIATPAAQGLASATKDLPVIMAAITDPIGANLVKDLKKPGGNVTGVSDHNPAQQQVELIKALTPNVKTIGALYSSSEDNSKTQVEEFKAYAEKAGLTVETFAVPSTNEIASTVTVMTSKVDAIWVPIDNTIASGFPTVVSSNQSSKKPIYPSATAMVEVGGLASVVIDQHDLGVATGKMIVQVLKGAKPADTPVNVFSIGKSVINKKIAQELGITIPESVLKEAGQVIE
Consensus [pKd Mean = 5.60]	-	687 (s=0)	34 (s=0)	MLKEIKRRNRMKNKRLIGIIAALAVLVAGSLIYSSMNKSEAQNNKDEKKITKIGVLQFVSHPSLDLIYKGIQDGLAEEGYKDDQVKIDFMNSEGDQSKVATMSKQLVANGNDLVVGIATPAAQGLASATKDLPVIMAAITDPIGANLVKDLKKPGGNVTGVSDHNPAQQQVELIKALTPNVKTIGALYSSSEDNSKTQVEEFKAYAEKAGLTVETFAVPSTNEIASTVTVMTSKVDAIWVPIDNTIASGFPTVVSSNQSSKKPIYPSATAMVEVGGLASVVIDQHDLGVATGKMIVQVLKGAKPADTPVNVFSIGKSVINKKIAQELGITIPESVLKEAGQVIE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	58	CZ	1	1	1[O],
PHE	58	CD2	4	1	1[O], 3[C],
PHE	58	CG	2	1	1[C], 1[O],
PHE	58	CE2	1	1	1[O],
PHE	58	CD1	1	1	1[O],
VAL	59	CG1	3	1	3[C],
HIS	61	ND1	11	1	1[O], 1[N], 9[C],
HIS	61	CE1	13	1	10[C], 1[O], 2[N],
HIS	61	NE2	13	1	1[O], 2[N], 10[C],
HIS	61	CG	9	1	8[C], 1[N],
HIS	61	CD2	10	1	9[C], 1[N],
PRO	62	CD	1	1	1[C],
SER	63	OG	9	1	1[N], 8[C],
LEU	64	CD1	13	1	1[O], 2[N], 10[C],
LEU	64	CG	13	1	2[N], 1[O], 10[C],
LEU	64	CD2	14	1	10[C], 2[N], 2[O],
ILE	67	CG2	4	1	3[C], 1[N],
ILE	67	CG1	8	1	6[C], 2[N],
ILE	67	CD1	12	1	2[N], 10[C],
ILE	117	CG2	9	1	1[O], 1[N], 7[C],
THR	119	OG1	8	1	1[N], 2[O], 5[C],
THR	119	CG2	6	1	1[N], 2[O], 3[C],
PRO	120	CD	7	1	1[N], 2[O], 4[C],
PRO	120	CG	5	1	3[C], 2[O],
GLN	123	OE1	1	1	1[O],
ILE	139	CG2	6	1	3[C], 2[O], 1[N],
ILE	139	CG1	6	1	1[N], 2[O], 3[C],
ILE	139	CD1	8	1	2[O], 1[N], 5[C],
THR	140	CG2	7	1	4[C], 1[N], 2[O],
THR	140	OG1	14	1	10[C], 2[O], 2[N],
PRO	142	CD	1	1	1[O],
LEU	147	CD1	1	1	1[O],
SER	162	OG	2	1	1[O], 1[N],
ASP	163	OD2	14	1	2[N], 2[O], 10[C],
ASP	163	OD1	13	1	2[O], 2[N], 9[C],
ASP	163	CG	14	1	10[C], 2[N], 2[O],
GLU	192	CG	4	1	2[O], 2[C],
GLU	192	CD	8	1	2[O], 6[C],
GLU	192	OE2	6	1	5[C], 1[O],
GLU	192	OE1	10	1	1[N], 2[O], 7[C],
ASN	194	ND2	12	1	9[C], 1[N], 2[O],
ASN	194	CG	10	1	1[N], 2[O], 7[C],
ASN	194	OD1	9	1	6[C], 2[O], 1[N],
SER	195	OG	6	1	2[O], 4[C],
GLN	198	CG	2	1	1[N], 1[O],
GLN	198	NE2	10	1	1[N], 2[O], 7[C],
GLN	198	CD	5	1	3[C], 1[O], 1[N],
GLN	198	OE1	7	1	1[O], 1[N], 5[C],
VAL	240	CG1	1	1	1[C],
ILE	242	CD1	13	1	2[N], 1[O], 10[C],
ILE	242	CG1	13	1	10[C], 2[N], 1[O],
ILE	242	CG2	14	1	2[O], 2[N], 10[C],
ASP	243	CG	2	1	2[C],
ASP	243	OD1	2	1	2[C],
ASP	243	OD2	2	1	2[C],
ASN	244	CG	14	1	2[O], 2[N], 10[C],
ASN	244	ND2	14	1	2[O], 2[N], 10[C],
ASN	244	OD1	14	1	2[N], 2[O], 10[C],
MET	271	CE	5	1	5[C],
MET	271	SD	4	1	4[C],
MET	271	CG	3	1	3[C],
VAL	281	CG1	1	1	1[C],
ILE	282	CD1	1	1	1[N],
GLN	284	OE1	11	1	9[C], 2[N],
GLN	284	CG	6	1	5[C], 1[N],
GLN	284	CD	10	1	8[C], 2[N],
GLN	284	NE2	10	1	2[N], 8[C],
LEU	287	CD1	9	1	2[N], 7[C],
LEU	287	CG	5	1	2[N], 3[C],
LEU	287	CD2	3	1	2[N], 1[C],
Total = 70


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