Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ATP_A_5(1J7K) / Model_6(1J7K/A) = [8.7]	Download	813.57	12.52	MQDRLISGTEKPEDHFDRAIRPTSLADYIGQPVVREQMEIFIGAARGRGEALDHTLIFGPPGLGKTTLANIIAREMGGNLKSTSGPVLERAGDLAAMLTNLEEGDVLFIDEIHRLSPVIEEILYPAMEDYQLDIMIGEGPAARSIKLDLPPFTLVAATTRAGLLTSPLRDRFGIVQRLEFYSVEDLTHIVSRSANLMDVPITVEGAEEVARRSRGTPRIANRLLRRVRDYAQVKGTGEVNHEMAQRALDMLNVDKAGLDTLDRRYLSMLLERFDGGPAGVEALAAAMAEDSGTLEDVIEPYLIQQGYVMRTARGRIATNQSYLQFGMTPPEPKN
Complex: ADP_A_5(1IN4) / Model_1(1IN4/A) = [8.5]	Download	796.23	9.52	MQDRLISGTEKPEDHFDRAIRPTSLADYIGQPVVREQMEIFIGAARGRGEALDHTLIFGPPGLGKTTLANIIAREMGGNLKSTSGPVLERAGDLAAMLTNLEEGDVLFIDEIHRLSPVIEEILYPAMEDYQLDIMIGEGPAARSIKLDLPPFTLVAATTRAGLLTSPLRDRFGIVQRLEFYSVEDLTHIVSRSANLMDVPITVEGAEEVARRSRGTPRIANRLLRRVRDYAQVKGTGEVNHEMAQRALDMLNVDKAGLDTLDRRYLSMLLERFDGGPAGVEALAAAMAEDSGTLEDVIEPYLIQQGYVMRTARGRIATNQSYLQFGMTPPEPKN
Complex: ANP_C_3(1IXS) / Model_134(1IXS/B) = [6.0]	Download	1206.24	14.79	MQDRLISGTEKPEDHFDRAIRPTSLADYIGQPVVREQMEIFIGAARGRGEALDHTLIFGPPGLGKTTLANIIAREMGGNLKSTSGPVLERAGDLAAMLTNLEEGDVLFIDEIHRLSPVIEEILYPAMEDYQLDIMIGEGPAARSIKLDLPPFTLVAATTRAGLLTSPLRDRFGIVQRLEFYSVEDLTHIVSRSANLMDVPITVEGAEEVARRSRGTPRIANRLLRRVRDYAQVKGTGEVNHEMAQRALDMLNVDKAGLDTLDRRYLSMLLERFDGGPAGVEALAAAMAEDSGTLEDVIEPYLIQQGYVMRTARGRIATNQSYLQFGMTPPEPKN
Complex: ADE_A_5(1HQC) / Model_121(1HQC/A) = [3.2]	Download	386.54	9.79	MQDRLISGTEKPEDHFDRAIRPTSLADYIGQPVVREQMEIFIGAARGRGEALDHTLIFGPPGLGKTTLANIIAREMGGNLKSTSGPVLERAGDLAAMLTNLEEGDVLFIDEIHRLSPVIEEILYPAMEDYQLDIMIGEGPAARSIKLDLPPFTLVAATTRAGLLTSPLRDRFGIVQRLEFYSVEDLTHIVSRSANLMDVPITVEGAEEVARRSRGTPRIANRLLRRVRDYAQVKGTGEVNHEMAQRALDMLNVDKAGLDTLDRRYLSMLLERFDGGPAGVEALAAAMAEDSGTLEDVIEPYLIQQGYVMRTARGRIATNQSYLQFGMTPPEPKN
Consensus [pKd Mean = 6.60]	-	800 (s=289)	11 (s=2)	MQDRLISGTEKPEDHFDRAIRPTSLADYIGQPVVREQMEIFIGAARGRGEALDHTLIFGPPGLGKTTLANIIAREMGGNLKSTSGPVLERAGDLAAMLTNLEEGDVLFIDEIHRLSPVIEEILYPAMEDYQLDIMIGEGPAARSIKLDLPPFTLVAATTRAGLLTSPLRDRFGIVQRLEFYSVEDLTHIVSRSANLMDVPITVEGAEEVARRSRGTPRIANRLLRRVRDYAQVKGTGEVNHEMAQRALDMLNVDKAGLDTLDRRYLSMLLERFDGGPAGVEALAAAMAEDSGTLEDVIEPYLIQQGYVMRTARGRIATNQSYLQFGMTPPEPKN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	20	CG1	29	4	5[N], 1[P], 8[O], 15[C],
ILE	20	CG2	9	4	3[O], 3[N], 3[C],
ILE	20	CD1	30	4	9[O], 1[P], 4[N], 16[C],
ARG	21	CD	54	4	22[C], 4[P], 8[N], 20[O],
ARG	21	CZ	45	4	13[C], 5[P], 3[N], 24[O],
ARG	21	CG	62	4	11[N], 18[O], 3[P], 30[C],
ARG	21	NE	52	4	18[C], 6[N], 6[P], 22[O],
PRO	22	CD	71	4	20[N], 15[O], 2[P], 34[C],
PRO	22	CG	65	4	33[C], 12[O], 20[N],
ASP	27	OD1	2	4	1[N], 1[C],
ASP	27	CG	3	4	1[C], 2[N],
ASP	27	OD2	1	4	1[N],
TYR	28	CD1	58	4	29[C], 9[O], 20[N],
TYR	28	CD2	43	4	22[C], 19[N], 2[O],
TYR	28	CE1	64	4	1[P], 20[N], 12[O], 31[C],
TYR	28	CE2	43	4	23[C], 3[O], 17[N],
TYR	28	CG	47	4	24[C], 20[N], 3[O],
TYR	28	CZ	51	4	19[N], 6[O], 26[C],
ILE	29	CG2	39	4	20[C], 18[N], 1[O],
ILE	29	CD1	41	4	18[N], 1[O], 22[C],
ILE	29	CG1	39	4	1[O], 18[N], 20[C],
GLN	31	NE2	17	4	8[C], 6[N], 3[O],
GLN	31	OE1	2	4	2[N],
GLN	31	CG	25	4	12[C], 10[N], 3[O],
GLN	31	CD	11	4	4[C], 5[N], 2[O],
ILE	57	CG2	7	4	2[P], 5[O],
ILE	57	CD1	5	4	5[O],
PRO	60	CD	2	4	2[O],
PRO	60	CG	2	4	2[O],
PRO	61	CD	8	4	2[P], 6[O],
PRO	61	CG	11	4	9[O], 2[P],
LEU	63	CD2	19	4	5[C], 2[N], 2[P], 10[O],
LEU	63	CD1	12	4	2[C], 7[O], 1[N], 2[P],
LEU	63	CG	25	4	2[N], 4[P], 15[O], 4[C],
LYS	65	CE	20	4	5[P], 15[O],
LYS	65	CG	26	4	6[P], 1[N], 19[O],
LYS	65	CD	21	4	15[O], 1[N], 5[P],
LYS	65	NZ	21	4	5[P], 16[O],
THR	66	OG1	35	4	24[O], 1[N], 8[P], 2[C],
THR	66	CG2	38	4	5[C], 24[O], 1[N], 8[P],
THR	67	CG2	89	4	21[N], 28[O], 5[P], 35[C],
THR	67	OG1	98	4	35[C], 8[P], 20[N], 35[O],
LEU	68	CD1	13	4	4[C], 5[O], 4[N],
LEU	68	CD2	11	4	5[N], 2[O], 4[C],
LEU	68	CG	16	4	6[C], 5[O], 5[N],
ASN	70	CG	4	4	4[O],
ASN	70	ND2	12	4	1[N], 8[O], 3[P],
ILE	71	CD1	27	4	16[C], 1[O], 10[N],
ILE	71	CG1	12	4	6[C], 6[N],
PHE	108	CD1	6	4	1[N], 1[P], 4[O],
PHE	108	CZ	24	4	1[N], 17[O], 6[P],
PHE	108	CE1	12	4	7[O], 1[N], 4[P],
PHE	108	CG	2	4	2[O],
PHE	108	CE2	14	4	9[O], 1[N], 4[P],
PHE	108	CD2	5	4	1[P], 4[O],
ASP	110	CG	14	4	3[P], 1[N], 10[O],
ASP	110	OD1	18	4	4[P], 1[N], 13[O],
ASP	110	OD2	17	4	1[N], 3[P], 13[O],
GLU	111	OE1	1	4	1[O],
THR	159	CG2	6	4	5[O], 1[P],
LEU	178	CD2	33	4	8[C], 15[O], 6[N], 4[P],
LEU	178	CD1	3	4	3[O],
LEU	178	CG	6	4	1[P], 3[O], 2[N],
TYR	181	CD2	40	4	3[O], 15[N], 22[C],
TYR	181	CE2	45	4	24[C], 3[O], 18[N],
TYR	181	CZ	49	4	6[O], 18[N], 25[C],
TYR	181	CD1	31	4	17[C], 3[O], 11[N],
TYR	181	CE1	52	4	17[N], 11[O], 24[C],
TYR	181	CG	31	4	17[C], 11[N], 3[O],
ASP	185	OD2	1	4	1[N],
ASP	185	CG	1	4	1[N],
LEU	186	CD1	1	4	1[O],
LEU	186	CG	2	4	1[C], 1[O],
LEU	186	CD2	18	4	2[O], 6[N], 10[C],
HIS	188	ND1	5	4	2[C], 3[N],
HIS	188	CE1	2	4	1[N], 1[C],
HIS	188	CG	2	4	1[C], 1[N],
ILE	189	CG1	54	4	29[C], 5[O], 20[N],
ILE	189	CG2	64	4	34[C], 10[O], 20[N],
ILE	189	CD1	57	4	31[C], 6[O], 20[N],
ARG	192	CG	17	4	9[N], 8[C],
ARG	192	NE	23	4	10[N], 1[O], 12[C],
ARG	192	CZ	25	4	12[C], 1[O], 12[N],
ARG	192	CD	21	4	9[N], 12[C],
SER	193	OG	19	4	7[N], 2[O], 10[C],
LEU	196	CD1	5	4	3[N], 2[C],
LEU	196	CG	3	4	2[N], 1[C],
THR	216	OG1	7	4	1[C], 5[O], 1[P],
THR	216	CG2	25	4	7[C], 2[N], 3[P], 13[O],
PRO	217	CG	79	4	6[P], 18[N], 21[O], 34[C],
PRO	217	CD	62	4	28[C], 18[O], 13[N], 3[P],
ARG	218	CG	48	4	2[N], 25[O], 8[P], 13[C],
ARG	218	CD	48	4	10[C], 8[P], 1[N], 29[O],
ARG	218	NE	45	4	7[P], 1[N], 26[O], 11[C],
ARG	218	CZ	39	4	6[P], 24[O], 9[C],
ASN	221	ND2	71	4	35[C], 2[P], 18[O], 16[N],
ASN	221	CG	65	4	14[N], 2[P], 16[O], 33[C],
ASN	221	OD1	58	4	1[P], 11[O], 13[N], 33[C],
ARG	222	CZ	5	4	2[C], 1[P], 2[O],
ARG	222	CG	5	4	2[C], 3[O],
ARG	222	NE	7	4	2[C], 1[P], 4[O],
ARG	222	CD	1	4	1[O],
ARG	225	NE	1	4	1[O],
ARG	225	CZ	1	4	1[O],
Total = 104


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