Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C4_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 C4_S1
Complex: FMN_B_6(2NLI) / Model_45(2NLI/B) = [11.0]	Download	690.20	18.22	MEKTYQAGTNEGIVDFINMEDLEIAASQVIPAGGYGYISSGAGDLFTYQENERAFNHRLIIPHVLRDVELPDTTTHFDEEMLTAPIIMAPVAAHGLAHVKAEKASAKGVADFGTIYTASSYASCTLEEIREAGGEKAPQWFQFYMSKDNGINLDILEVAKRNGAKAIVLTADATVGGNRETDRRNGFTFPLPMPIVQAYQSGVGQTMDAVYKSSKQKLSPKDVEFIAAHSDLPVYVKGVQSEEDVYRSLESGAGGIWVSNHGGRQLDGGPAAFDSLQYVAEAVDKRVPIVFDSGVRRGQHVFKAIASGADLVAIGRPVIYGLSLGGSTGVHQVFDFFKTELEMVMQLAGTQTVEDIKKIKLRENRFI
Complex: 173_K_11(1SZE) / Model_63(1SZE/B) = [3.4]	Download	809.98	30.76	MEKTYQAGTNEGIVDFINMEDLEIAASQVIPAGGYGYISSGAGDLFTYQENERAFNHRLIIPHVLRDVELPDTTTHFDEEMLTAPIIMAPVAAHGLAHVKAEKASAKGVADFGTIYTASSYASCTLEEIREAGGEKAPQWFQFYMSKDNGINLDILEVAKRNGAKAIVLTADATVGGNRETDRRNGFTFPLPMPIVQAYQSGVGQTMDAVYKSSKQKLSPKDVEFIAAHSDLPVYVKGVQSEEDVYRSLESGAGGIWVSNHGGRQLDGGPAAFDSLQYVAEAVDKRVPIVFDSGVRRGQHVFKAIASGADLVAIGRPVIYGLSLGGSTGVHQVFDFFKTELEMVMQLAGTQTVEDIKKIKLRENRFI
Complex: PYR_B_7(1LDC) / Model_65(1LDC/B) = [3.1]	Download	421.00	32.69	MEKTYQAGTNEGIVDFINMEDLEIAASQVIPAGGYGYISSGAGDLFTYQENERAFNHRLIIPHVLRDVELPDTTTHFDEEMLTAPIIMAPVAAHGLAHVKAEKASAKGVADFGTIYTASSYASCTLEEIREAGGEKAPQWFQFYMSKDNGINLDILEVAKRNGAKAIVLTADATVGGNRETDRRNGFTFPLPMPIVQAYQSGVGQTMDAVYKSSKQKLSPKDVEFIAAHSDLPVYVKGVQSEEDVYRSLESGAGGIWVSNHGGRQLDGGPAAFDSLQYVAEAVDKRVPIVFDSGVRRGQHVFKAIASGADLVAIGRPVIYGLSLGGSTGVHQVFDFFKTELEMVMQLAGTQTVEDIKKIKLRENRFI
Consensus [pKd Mean = 5.83]	-	640 (s=162)	27 (s=6)	MEKTYQAGTNEGIVDFINMEDLEIAASQVIPAGGYGYISSGAGDLFTYQENERAFNHRLIIPHVLRDVELPDTTTHFDEEMLTAPIIMAPVAAHGLAHVKAEKASAKGVADFGTIYTASSYASCTLEEIREAGGEKAPQWFQFYMSKDNGINLDILEVAKRNGAKAIVLTADATVGGNRETDRRNGFTFPLPMPIVQAYQSGVGQTMDAVYKSSKQKLSPKDVEFIAAHSDLPVYVKGVQSEEDVYRSLESGAGGIWVSNHGGRQLDGGPAAFDSLQYVAEAVDKRVPIVFDSGVRRGQHVFKAIASGADLVAIGRPVIYGLSLGGSTGVHQVFDFFKTELEMVMQLAGTQTVEDIKKIKLRENRFI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	37	CG	17	3	4[O], 13[C],
TYR	37	CE2	28	3	7[O], 20[C], 1[N],
TYR	37	CZ	31	3	2[N], 7[O], 22[C],
TYR	37	CD1	20	3	1[N], 14[C], 5[O],
TYR	37	CD2	22	3	1[N], 16[C], 5[O],
TYR	37	CE1	26	3	6[O], 19[C], 1[N],
ILE	38	CD1	5	3	5[C],
ILE	38	CG1	7	3	7[C],
ILE	38	CG2	8	3	6[C], 2[O],
SER	40	OG	4	3	4[C],
TYR	48	CG	3	3	1[P], 2[O],
TYR	48	CZ	5	3	4[O], 1[P],
TYR	48	CD2	1	3	1[O],
TYR	48	CE2	2	3	1[O], 1[P],
TYR	48	CD1	6	3	1[P], 1[C], 4[O],
TYR	48	CE1	8	3	1[P], 5[O], 2[C],
ASN	51	OD1	2	3	2[O],
ASN	51	ND2	7	3	1[P], 4[O], 2[C],
ASN	51	CG	5	3	1[P], 3[O], 1[C],
GLU	52	CD	1	3	1[O],
GLU	52	OE2	1	3	1[O],
GLU	52	CG	1	3	1[O],
PHE	55	CE1	1	3	1[O],
PHE	55	CZ	1	3	1[O],
MET	88	CE	5	3	2[C], 3[O],
PRO	90	CD	21	3	5[O], 12[C], 4[N],
PRO	90	CG	21	3	6[O], 11[C], 4[N],
VAL	91	CG1	33	3	4[N], 20[C], 9[O],
VAL	91	CG2	29	3	4[N], 7[O], 1[P], 17[C],
HIS	94	CD2	6	3	1[N], 1[O], 4[C],
HIS	94	NE2	9	3	1[O], 7[C], 1[N],
LEU	96	CD1	3	3	3[C],
LEU	96	CG	1	3	1[C],
THR	117	CG2	9	3	3[O], 4[C], 2[N],
THR	117	OG1	1	3	1[O],
SER	119	OG	29	3	7[O], 18[C], 4[N],
SER	120	OG	15	3	4[O], 10[C], 1[N],
TYR	121	CD1	19	3	3[O], 14[C], 2[N],
TYR	121	CE1	14	3	2[N], 10[C], 2[O],
TYR	121	CD2	19	3	6[O], 12[C], 1[N],
TYR	121	CE2	14	3	3[O], 11[C],
TYR	121	CG	19	3	4[O], 13[C], 2[N],
TYR	121	CZ	13	3	1[N], 9[C], 3[O],
GLN	142	OE1	24	3	4[N], 15[C], 5[O],
GLN	142	CG	13	3	5[O], 4[C], 4[N],
GLN	142	CD	19	3	4[N], 10[C], 5[O],
GLN	142	NE2	23	3	5[O], 14[C], 4[N],
TYR	144	CE2	26	3	3[N], 15[C], 8[O],
TYR	144	CG	16	3	4[O], 11[C], 1[N],
TYR	144	CD1	19	3	4[O], 13[C], 2[N],
TYR	144	CD2	20	3	2[N], 14[C], 4[O],
TYR	144	CZ	28	3	8[O], 16[C], 4[N],
TYR	144	CE1	25	3	6[O], 15[C], 4[N],
VAL	168	CG2	1	3	1[O],
VAL	168	CG1	5	3	2[N], 1[C], 2[O],
THR	170	CG2	22	3	8[O], 10[C], 4[N],
THR	170	OG1	18	3	4[N], 8[C], 6[O],
ASP	172	CG	1	3	1[O],
ASP	172	OD1	6	3	2[C], 4[O],
ARG	179	CG	7	3	4[O], 3[C],
ARG	179	NE	14	3	6[O], 8[C],
ARG	179	CZ	14	3	8[C], 6[O],
ARG	179	CD	11	3	5[C], 6[O],
ASP	182	OD1	1	3	1[O],
ASP	182	OD2	2	3	1[C], 1[O],
ASP	182	CG	1	3	1[O],
SER	214	OG	3	3	3[C],
LYS	237	CG	11	3	3[N], 5[C], 3[O],
LYS	237	CE	24	3	4[N], 12[C], 8[O],
LYS	237	NZ	26	3	4[N], 13[C], 9[O],
LYS	237	CD	15	3	3[O], 9[C], 3[N],
TRP	257	CE2	10	3	1[N], 6[C], 3[O],
TRP	257	CZ2	10	3	1[N], 6[C], 3[O],
TRP	257	NE1	10	3	3[O], 6[C], 1[N],
TRP	257	CZ3	2	3	2[O],
TRP	257	CE3	2	3	2[O],
TRP	257	CD1	6	3	3[O], 3[C],
TRP	257	CG	4	3	3[O], 1[C],
TRP	257	CD2	4	3	1[C], 3[O],
SER	259	OG	15	3	2[N], 7[C], 1[P], 5[O],
ASN	260	CG	3	3	1[C], 2[O],
ASN	260	OD1	8	3	3[C], 1[P], 4[O],
HIS	261	CG	34	3	4[N], 19[C], 11[O],
HIS	261	NE2	28	3	9[O], 16[C], 3[N],
HIS	261	CD2	29	3	9[O], 17[C], 3[N],
HIS	261	CE1	31	3	9[O], 19[C], 3[N],
HIS	261	ND1	34	3	11[O], 19[C], 4[N],
ARG	264	NE	40	3	12[O], 25[C], 3[N],
ARG	264	CG	34	3	1[P], 11[O], 19[C], 3[N],
ARG	264	CZ	31	3	3[N], 21[C], 7[O],
ARG	264	CD	39	3	3[N], 12[O], 1[P], 23[C],
GLN	265	NE2	14	3	8[C], 6[O],
GLN	265	CG	12	3	5[O], 5[C], 2[N],
GLN	265	CD	13	3	7[C], 6[O],
GLN	265	OE1	9	3	5[O], 4[C],
PHE	291	CE2	1	3	1[O],
ASP	292	OD1	15	3	1[P], 7[O], 5[C], 2[N],
ASP	292	CG	15	3	1[P], 7[O], 5[C], 2[N],
ASP	292	OD2	20	3	2[N], 9[C], 1[P], 8[O],
SER	293	OG	14	3	1[P], 7[O], 5[C], 1[N],
VAL	295	CG2	6	3	1[P], 1[C], 4[O],
VAL	295	CG1	2	3	1[P], 1[O],
ARG	296	NE	5	3	4[O], 1[P],
ARG	296	CD	5	3	1[P], 4[O],
ARG	296	CG	4	3	3[O], 1[P],
ARG	296	CZ	8	3	1[P], 5[O], 2[C],
ILE	314	CD1	2	3	2[O],
ILE	314	CG2	2	3	2[O],
ILE	314	CG1	6	3	1[P], 1[C], 4[O],
ARG	316	CD	14	3	8[C], 1[P], 5[O],
ARG	316	CZ	21	3	1[P], 6[O], 13[C], 1[N],
ARG	316	CG	20	3	1[N], 5[O], 1[P], 13[C],
ARG	316	NE	18	3	12[C], 1[P], 5[O],
PRO	317	CD	9	3	3[C], 1[P], 5[O],
PRO	317	CG	5	3	4[O], 1[P],
ILE	319	CD1	16	3	2[N], 12[C], 2[O],
ILE	319	CG1	10	3	8[C], 2[O],
ILE	319	CG2	5	3	5[C],
TYR	320	CZ	3	3	2[O], 1[C],
TYR	320	CE2	2	3	2[O],
TYR	320	CE1	2	3	2[C],
PHE	337	CZ	1	3	1[O],
Total = 122


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