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: 2FP_A_2(3ELF) / Model_20(3ELF/A) = [4.8]	Download	933.24	14.73	MAIVSAEKFVQAARDNGYAVGGFNTNNLEWTQAILRAAEAKKAPVLIQTSMGAAKYMGGYKVARNLIANLVESMGITVPVAIHLDHGHYEDALECIEVGYTSIMFDGSHLPVEENLKLAKEVVEKAHAKGISVEAEVGTIGGEEDGIIGKGELAPIEDAKAMVETGIDFLAAGIGNIHGPYPVNWEGLDLDHLQKLTEALPGFPIVLHGGSGIPDEQIQAAIKLGVAKVNVNTECQIAFANATRKFARDYEANEAEYDKKKLFDPRKFLADGVKAIQASVEERIDVFGSEGKA
Complex: 13P_A_8(3Q94) / Model_2(3Q94/A) = [4.3]	Download	210.59	-8.21	MAIVSAEKFVQAARDNGYAVGGFNTNNLEWTQAILRAAEAKKAPVLIQTSMGAAKYMGGYKVARNLIANLVESMGITVPVAIHLDHGHYEDALECIEVGYTSIMFDGSHLPVEENLKLAKEVVEKAHAKGISVEAEVGTIGGEEDGIIGKGELAPIEDAKAMVETGIDFLAAGIGNIHGPYPVNWEGLDLDHLQKLTEALPGFPIVLHGGSGIPDEQIQAAIKLGVAKVNVNTECQIAFANATRKFARDYEANEAEYDKKKLFDPRKFLADGVKAIQASVEERIDVFGSEGKA
Complex: PGH_B_12(1GVF) / Model_63(1GVF/B) = [4.0]	Download	199.01	-8.21	MAIVSAEKFVQAARDNGYAVGGFNTNNLEWTQAILRAAEAKKAPVLIQTSMGAAKYMGGYKVARNLIANLVESMGITVPVAIHLDHGHYEDALECIEVGYTSIMFDGSHLPVEENLKLAKEVVEKAHAKGISVEAEVGTIGGEEDGIIGKGELAPIEDAKAMVETGIDFLAAGIGNIHGPYPVNWEGLDLDHLQKLTEALPGFPIVLHGGSGIPDEQIQAAIKLGVAKVNVNTECQIAFANATRKFARDYEANEAEYDKKKLFDPRKFLADGVKAIQASVEERIDVFGSEGKA
Consensus [pKd Mean = 4.37]	-	447 (s=343)	0 (s=10)	MAIVSAEKFVQAARDNGYAVGGFNTNNLEWTQAILRAAEAKKAPVLIQTSMGAAKYMGGYKVARNLIANLVESMGITVPVAIHLDHGHYEDALECIEVGYTSIMFDGSHLPVEENLKLAKEVVEKAHAKGISVEAEVGTIGGEEDGIIGKGELAPIEDAKAMVETGIDFLAAGIGNIHGPYPVNWEGLDLDHLQKLTEALPGFPIVLHGGSGIPDEQIQAAIKLGVAKVNVNTECQIAFANATRKFARDYEANEAEYDKKKLFDPRKFLADGVKAIQASVEERIDVFGSEGKA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	23	CD1	1	3	1[O],
ASN	24	CG	37	3	21[O], 11[C], 1[N], 4[P],
ASN	24	ND2	33	3	19[O], 11[C], 1[N], 2[P],
ASN	24	OD1	38	3	11[C], 1[N], 4[P], 22[O],
ASN	26	ND2	1	3	1[O],
ASN	26	CG	1	3	1[O],
ASN	26	OD1	1	3	1[O],
TRP	30	CZ3	1	3	1[O],
GLN	48	OE1	20	3	9[O], 1[N], 10[C],
GLN	48	CG	18	3	9[C], 1[N], 8[O],
GLN	48	NE2	20	3	10[O], 9[C], 1[N],
GLN	48	CD	21	3	1[N], 11[C], 9[O],
THR	49	CG2	1	3	1[O],
SER	50	OG	14	3	8[O], 5[C], 1[P],
MET	51	CG	1	3	1[O],
MET	51	SD	1	3	1[O],
TYR	56	CG	1	3	1[O],
TYR	56	CE1	1	3	1[O],
TYR	56	CZ	4	3	1[P], 3[O],
TYR	56	CE2	5	3	1[P], 4[O],
TYR	56	CD2	3	3	1[P], 2[O],
TYR	56	CD1	1	3	1[O],
HIS	83	CD2	4	3	3[O], 1[N],
HIS	83	NE2	3	3	3[O],
ASP	85	CG	26	3	11[C], 1[N], 1[P], 13[O],
ASP	85	OD2	30	3	2[P], 1[N], 11[C], 16[O],
ASP	85	OD1	24	3	11[C], 1[N], 1[P], 11[O],
HIS	86	CE1	22	3	11[O], 10[C], 1[N],
HIS	86	CG	20	3	10[O], 8[C], 1[N], 1[P],
HIS	86	ND1	17	3	8[O], 1[N], 8[C],
HIS	86	NE2	26	3	13[O], 1[P], 1[N], 11[C],
HIS	86	CD2	28	3	15[O], 11[C], 1[N], 1[P],
MET	104	CE	5	3	5[O],
MET	104	SD	10	3	3[C], 1[N], 6[O],
MET	104	CG	3	3	3[O],
ASP	106	OD2	2	3	2[O],
GLU	134	OE1	3	3	3[O],
GLU	134	CD	3	3	3[O],
GLU	134	OE2	9	3	1[N], 2[C], 6[O],
GLU	136	OE1	6	3	6[O],
ILE	140	CD1	9	3	6[O], 2[C], 1[N],
ILE	140	CG2	21	3	11[O], 2[P], 8[C],
ILE	140	CG1	10	3	6[O], 4[C],
GLU	143	OE2	2	3	2[O],
ASN	176	ND2	4	3	3[O], 1[C],
ASN	176	CG	8	3	6[O], 2[C],
ASN	176	OD1	7	3	4[O], 1[P], 2[C],
ILE	177	CG2	6	3	5[O], 1[P],
ILE	177	CG1	2	3	2[O],
HIS	178	ND1	36	3	21[O], 3[P], 1[N], 11[C],
HIS	178	CD2	39	3	23[O], 4[P], 1[N], 11[C],
HIS	178	CE1	35	3	20[O], 3[P], 1[N], 11[C],
HIS	178	NE2	37	3	11[C], 1[N], 3[P], 22[O],
HIS	178	CG	38	3	23[O], 3[P], 1[N], 11[C],
PRO	180	CD	13	3	3[P], 10[O],
PRO	180	CG	7	3	6[O], 1[P],
TYR	181	CZ	8	3	2[P], 6[O],
TYR	181	CE1	5	3	4[O], 1[P],
TYR	181	CE2	8	3	2[P], 6[O],
TYR	181	CD2	4	3	3[O], 1[P],
TYR	181	CD1	3	3	3[O],
TYR	181	CG	2	3	2[O],
GLU	186	CD	1	3	1[O],
GLU	186	OE1	2	3	1[O], 1[P],
GLU	186	OE2	1	3	1[O],
VAL	206	CG1	10	3	6[O], 4[C],
LEU	207	CG	3	3	3[O],
HIS	208	NE2	19	3	1[N], 10[C], 8[O],
HIS	208	CG	23	3	2[P], 1[N], 10[C], 10[O],
HIS	208	CE1	23	3	1[N], 11[C], 11[O],
HIS	208	CD2	20	3	10[O], 9[C], 1[N],
HIS	208	ND1	25	3	2[P], 1[N], 11[C], 11[O],
SER	211	OG	25	3	15[O], 6[C], 1[N], 3[P],
ILE	213	CG1	9	3	3[P], 6[O],
ILE	213	CD1	11	3	3[P], 8[O],
LYS	228	CE	4	3	1[C], 3[O],
LYS	228	NZ	12	3	6[O], 1[N], 5[C],
VAL	229	CG1	11	3	7[O], 4[C],
ASN	230	CG	28	3	14[O], 3[P], 1[N], 10[C],
ASN	230	ND2	24	3	12[O], 2[P], 1[N], 9[C],
ASN	230	OD1	25	3	11[C], 1[N], 1[P], 12[O],
VAL	231	CG1	21	3	11[O], 6[C], 1[N], 3[P],
VAL	231	CG2	24	3	6[C], 1[N], 3[P], 14[O],
ASN	232	OD1	35	3	19[O], 4[P], 1[N], 11[C],
ASN	232	ND2	40	3	24[O], 11[C], 1[N], 4[P],
ASN	232	CG	40	3	24[O], 11[C], 1[N], 4[P],
THR	233	CG2	19	3	13[O], 3[C], 3[P],
THR	233	OG1	34	3	19[O], 11[C], 1[N], 3[P],
GLU	234	CG	9	3	7[O], 2[P],
GLU	234	CD	8	3	6[O], 2[P],
GLU	234	OE2	7	3	5[O], 2[P],
GLU	234	OE1	2	3	2[O],
CYS	235	SG	3	3	3[O],
GLN	236	CD	13	3	3[P], 2[C], 8[O],
GLN	236	CG	5	3	5[O],
GLN	236	OE1	11	3	2[C], 1[P], 8[O],
GLN	236	NE2	15	3	9[O], 3[P], 3[C],
ARG	283	NE	2	3	2[O],
ARG	283	CD	1	3	1[O],
ARG	283	CZ	4	3	3[O], 1[P],
Total = 100


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