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: CIT_A_3(5U7S) / Model_16(5U7S/A) = [5.3]	Download	611.06	7.83	MYTTLKEVTKTAEELNFTVGAFNTHNLEMLPAMLGAAKEMGSPIIIQTSVDTAKYIGMHVLVNVMTAIAEEEMVDAVLHLDHARDFDDIKEAIDSGYTSVMYDGSHLPFKENILKTKAVVEYAHAHGVSVEGELGTIGGTEEGIHVAENDKVYTRPEDAVKFVEATGVDALAIAIGTNHGQFKSKTEVNIPLLKEIDAVVDVPLVIHGGTGVKEEDYPELINNGIRKFNVGTELLVNWTKVAKETFSETEINKSLRHNVIPANEAVKEIVKHKIGLFMNLESPINLGNK
Complex: 13P_A_8(3Q94) / Model_6(3Q94/A) = [4.5]	Download	281.47	-7.64	MYTTLKEVTKTAEELNFTVGAFNTHNLEMLPAMLGAAKEMGSPIIIQTSVDTAKYIGMHVLVNVMTAIAEEEMVDAVLHLDHARDFDDIKEAIDSGYTSVMYDGSHLPFKENILKTKAVVEYAHAHGVSVEGELGTIGGTEEGIHVAENDKVYTRPEDAVKFVEATGVDALAIAIGTNHGQFKSKTEVNIPLLKEIDAVVDVPLVIHGGTGVKEEDYPELINNGIRKFNVGTELLVNWTKVAKETFSETEINKSLRHNVIPANEAVKEIVKHKIGLFMNLESPINLGNK
Complex: PGH_A_3(1GVF) / Model_2(1GVF/A) = [3.3]	Download	292.83	-6.46	MYTTLKEVTKTAEELNFTVGAFNTHNLEMLPAMLGAAKEMGSPIIIQTSVDTAKYIGMHVLVNVMTAIAEEEMVDAVLHLDHARDFDDIKEAIDSGYTSVMYDGSHLPFKENILKTKAVVEYAHAHGVSVEGELGTIGGTEEGIHVAENDKVYTRPEDAVKFVEATGVDALAIAIGTNHGQFKSKTEVNIPLLKEIDAVVDVPLVIHGGTGVKEEDYPELINNGIRKFNVGTELLVNWTKVAKETFSETEINKSLRHNVIPANEAVKEIVKHKIGLFMNLESPINLGNK
Consensus [pKd Mean = 4.37]	-	395 (s=152)	-2 (s=7)	MYTTLKEVTKTAEELNFTVGAFNTHNLEMLPAMLGAAKEMGSPIIIQTSVDTAKYIGMHVLVNVMTAIAEEEMVDAVLHLDHARDFDDIKEAIDSGYTSVMYDGSHLPFKENILKTKAVVEYAHAHGVSVEGELGTIGGTEEGIHVAENDKVYTRPEDAVKFVEATGVDALAIAIGTNHGQFKSKTEVNIPLLKEIDAVVDVPLVIHGGTGVKEEDYPELINNGIRKFNVGTELLVNWTKVAKETFSETEINKSLRHNVIPANEAVKEIVKHKIGLFMNLESPINLGNK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	22	CD1	1	3	1[O],
ASN	23	OD1	23	3	1[N], 12[O], 8[C], 2[P],
ASN	23	ND2	28	3	1[P], 11[C], 1[N], 15[O],
ASN	23	CG	27	3	1[N], 14[O], 10[C], 2[P],
HIS	25	NE2	1	3	1[O],
HIS	25	CE1	1	3	1[O],
GLN	47	NE2	13	3	5[O], 1[N], 7[C],
GLN	47	CD	14	3	6[O], 1[N], 7[C],
GLN	47	CG	10	3	4[O], 1[N], 5[C],
GLN	47	OE1	15	3	7[O], 1[N], 7[C],
SER	49	OG	3	3	1[C], 2[O],
HIS	79	NE2	2	3	2[O],
HIS	79	CD2	3	3	2[O], 1[N],
ASP	81	CG	16	3	7[C], 8[O], 1[N],
ASP	81	OD1	15	3	7[C], 1[N], 7[O],
ASP	81	OD2	21	3	9[C], 10[O], 1[N], 1[P],
HIS	82	CE1	15	3	6[C], 1[N], 8[O],
HIS	82	CG	11	3	1[N], 6[O], 4[C],
HIS	82	NE2	19	3	9[C], 9[O], 1[N],
HIS	82	ND1	11	3	1[N], 6[O], 4[C],
HIS	82	CD2	19	3	9[C], 1[N], 9[O],
MET	101	SD	7	3	1[N], 4[O], 2[C],
MET	101	CE	3	3	3[O],
MET	101	CG	2	3	2[O],
ASP	103	OD2	1	3	1[O],
GLU	131	CD	2	3	2[O],
GLU	131	OE2	7	3	1[C], 5[O], 1[N],
GLU	131	OE1	2	3	2[O],
GLU	133	OE2	1	3	1[O],
GLU	133	OE1	3	3	3[O],
ILE	137	CG2	14	3	5[C], 8[O], 1[P],
ILE	137	CD1	14	3	4[C], 1[N], 9[O],
ILE	137	CG1	6	3	4[O], 2[C],
THR	177	OG1	13	3	8[O], 5[C],
THR	177	CG2	12	3	1[P], 8[O], 3[C],
ASN	178	ND2	1	3	1[O],
ASN	178	OD1	7	3	4[O], 3[C],
ASN	178	CG	4	3	4[O],
HIS	179	CD2	32	3	11[C], 1[N], 18[O], 2[P],
HIS	179	CG	33	3	11[C], 1[N], 19[O], 2[P],
HIS	179	CE1	32	3	2[P], 18[O], 1[N], 11[C],
HIS	179	ND1	32	3	2[P], 18[O], 1[N], 11[C],
HIS	179	NE2	32	3	2[P], 11[C], 1[N], 18[O],
GLN	181	CD	5	3	1[P], 4[O],
GLN	181	OE1	1	3	1[O],
GLN	181	NE2	5	3	1[P], 4[O],
GLN	181	CG	7	3	1[C], 6[O],
PHE	182	CD1	2	3	2[O],
PHE	182	CD2	2	3	2[O],
PHE	182	CG	2	3	2[O],
PHE	182	CE2	2	3	2[O],
PHE	182	CZ	4	3	2[P], 2[O],
PHE	182	CE1	7	3	2[P], 5[O],
LYS	183	CD	9	3	5[C], 4[O],
LYS	183	CE	12	3	6[O], 6[C],
LYS	183	NZ	13	3	7[O], 6[C],
LYS	183	CG	7	3	3[C], 4[O],
VAL	205	CG1	8	3	3[C], 5[O],
ILE	206	CG2	3	3	3[O],
HIS	207	NE2	15	3	1[N], 7[O], 7[C],
HIS	207	CD2	17	3	9[O], 1[N], 7[C],
HIS	207	ND1	21	3	10[C], 1[N], 9[O], 1[P],
HIS	207	CG	21	3	1[N], 10[O], 9[C], 1[P],
HIS	207	CE1	18	3	1[N], 9[O], 8[C],
THR	210	OG1	30	3	2[P], 10[C], 17[O], 1[N],
THR	210	CG2	22	3	2[P], 7[C], 13[O],
VAL	212	CG2	8	3	1[C], 5[O], 2[P],
TYR	217	CE1	1	3	1[O],
TYR	217	CE2	2	3	2[O],
TYR	217	CZ	3	3	2[O], 1[C],
LYS	227	CE	3	3	2[O], 1[C],
LYS	227	NZ	11	3	4[C], 1[N], 6[O],
PHE	228	CE1	10	3	3[C], 6[O], 1[P],
PHE	228	CD1	4	3	1[C], 3[O],
PHE	228	CD2	7	3	1[P], 4[O], 2[C],
PHE	228	CZ	12	3	7[O], 3[C], 2[P],
PHE	228	CG	3	3	2[O], 1[C],
PHE	228	CE2	12	3	7[O], 3[C], 2[P],
ASN	229	CG	26	3	13[O], 1[N], 10[C], 2[P],
ASN	229	OD1	17	3	8[C], 1[N], 8[O],
ASN	229	ND2	24	3	2[P], 11[O], 1[N], 10[C],
VAL	230	CG2	25	3	2[P], 9[C], 1[N], 13[O],
VAL	230	CG1	24	3	1[N], 11[O], 10[C], 2[P],
THR	232	OG1	30	3	11[C], 1[N], 16[O], 2[P],
THR	232	CG2	22	3	2[P], 7[C], 13[O],
GLU	233	OE1	3	3	3[O],
GLU	233	OE2	3	3	2[O], 1[P],
GLU	233	CD	4	3	1[P], 3[O],
GLU	233	CG	6	3	5[O], 1[P],
LEU	234	CG	3	3	3[O],
LEU	234	CD1	1	3	1[O],
LEU	235	CD2	1	3	1[O],
LEU	235	CD1	6	3	3[C], 3[O],
LEU	235	CG	5	3	2[C], 3[O],
LYS	273	CE	2	3	2[O],
LYS	273	NZ	1	3	1[O],
Total = 96


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