Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C2_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 C2_S1
Complex: TRP_A_3(2G36) / Model_50(2G36/A) = [3.4]	Download	565.92	38.75	MLRLTNRKEVSFLKNIILTGDRPTGKLHLGHYVGSLKTRVAMQADEDNQLFVMIADMQALTDNAKNPEKVSSNVLQVALDYLAVGLDPAKSTLFIQSQIPELAELTMYYLNLVSVGRVRRNPTVKTEIEQKKFGESVPTGFFIYPVSQAADITAFKANLVPVGEDQKPMLEQTQEIVQSFNHTYGEVLVEPKGVFPPKGMGRLPGIDGNGKMSKSLGNGIYISDPADVLQKKVMSMYTDPNHIHVQDPGQVEGNMVFTYLDVFGTDKEAIEEMKAHYRRGGLGDVKIKRYLIDVLEAEFAPIRARREELEKDPSAVMEILRKGSEEAAKVAAQTLSEVKSAMGINYFH
Consensus [pKd Mean = 3.40]	-	565 (s=0)	38 (s=0)	MLRLTNRKEVSFLKNIILTGDRPTGKLHLGHYVGSLKTRVAMQADEDNQLFVMIADMQALTDNAKNPEKVSSNVLQVALDYLAVGLDPAKSTLFIQSQIPELAELTMYYLNLVSVGRVRRNPTVKTEIEQKKFGESVPTGFFIYPVSQAADITAFKANLVPVGEDQKPMLEQTQEIVQSFNHTYGEVLVEPKGVFPPKGMGRLPGIDGNGKMSKSLGNGIYISDPADVLQKKVMSMYTDPNHIHVQDPGQVEGNMVFTYLDVFGTDKEAIEEMKAHYRRGGLGDVKIKRYLIDVLEAEFAPIRARREELEKDPSAVMEILRKGSEEAAKVAAQTLSEVKSAMGINYFH

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	18	CD1	6	1	5[C], 1[N],
LEU	18	CD2	9	1	1[N], 8[C],
LEU	18	CG	8	1	1[N], 7[C],
THR	19	CG2	5	1	5[C],
THR	19	OG1	13	1	2[O], 1[N], 10[C],
ASP	21	OD2	2	1	1[O], 1[C],
ASP	21	OD1	9	1	2[O], 1[N], 6[C],
ASP	21	CG	8	1	1[N], 5[C], 2[O],
ARG	22	NE	7	1	2[O], 1[N], 4[C],
ARG	22	CG	10	1	7[C], 1[N], 2[O],
ARG	22	CZ	6	1	2[O], 3[C], 1[N],
ARG	22	CD	10	1	1[N], 7[C], 2[O],
PRO	23	CD	1	1	1[N],
SER	35	OG	2	1	2[O],
ARG	39	CZ	2	1	2[C],
ARG	39	NE	2	1	2[C],
MET	53	SD	8	1	1[N], 7[C],
MET	53	CE	10	1	9[C], 1[N],
MET	53	CG	9	1	1[N], 8[C],
GLN	58	CG	13	1	2[O], 9[C], 2[N],
GLN	58	OE1	11	1	2[O], 7[C], 2[N],
GLN	58	NE2	9	1	2[N], 7[C],
GLN	58	CD	12	1	2[O], 2[N], 8[C],
THR	61	OG1	1	1	1[N],
THR	61	CG2	1	1	1[N],
ASP	62	OD2	1	1	1[N],
ASP	62	CG	1	1	1[N],
GLN	96	OE1	6	1	2[N], 4[C],
GLN	96	CG	3	1	2[C], 1[N],
GLN	96	NE2	9	1	7[C], 2[N],
GLN	96	CD	7	1	6[C], 1[N],
LEU	102	CD2	1	1	1[N],
LEU	102	CD1	2	1	1[C], 1[N],
GLU	127	OE2	3	1	1[N], 1[C], 1[O],
TYR	144	CG	6	1	5[C], 1[N],
TYR	144	CD2	7	1	1[N], 5[C], 1[O],
TYR	144	CE2	8	1	1[N], 5[C], 2[O],
TYR	144	CE1	12	1	2[O], 8[C], 2[N],
TYR	144	CZ	12	1	2[O], 8[C], 2[N],
TYR	144	CD1	10	1	6[C], 2[N], 2[O],
GLN	148	OE1	14	1	2[N], 10[C], 2[O],
GLN	148	CD	14	1	2[O], 2[N], 10[C],
GLN	148	NE2	14	1	10[C], 2[N], 2[O],
GLN	148	CG	14	1	10[C], 2[N], 2[O],
ASP	151	CG	10	1	9[C], 1[N],
ASP	151	OD2	13	1	2[N], 10[C], 1[O],
ASP	151	OD1	7	1	1[N], 6[C],
ILE	152	CG2	4	1	1[N], 3[C],
ILE	152	CG1	8	1	1[N], 7[C],
ILE	152	CD1	8	1	1[N], 7[C],
VAL	160	CG1	9	1	1[O], 7[C], 1[N],
VAL	160	CG2	6	1	5[C], 1[N],
PRO	161	CG	3	1	3[C],
PRO	161	CD	3	1	3[C],
VAL	162	CG2	1	1	1[C],
VAL	162	CG1	9	1	2[O], 7[C],
GLN	166	NE2	14	1	2[O], 10[C], 2[N],
GLN	166	OE1	14	1	2[O], 10[C], 2[N],
GLN	166	CG	13	1	2[O], 1[N], 10[C],
GLN	166	CD	14	1	2[O], 2[N], 10[C],
MET	169	SD	2	1	1[O], 1[C],
MET	169	CG	10	1	1[O], 7[C], 2[N],
LEU	170	CD2	5	1	5[C],
LEU	170	CD1	1	1	1[C],
LEU	170	CG	2	1	2[C],
THR	173	OG1	3	1	2[C], 1[N],
Total = 66


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