Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: XMP_A_3(2CU0) / Model_119(2CU0/A) = [6.7]	Download	895.24	15.18	MSNWETKFTKKGFTFDDVLLIPAESHVLPNEVDMSVQLAKNIKLNIPIISASMDTVTDSKMAIAMARQGGLGVIHKNMTISQQADEVRKVKRSESGVIIDPFFLTPQHLVADAEELMSKYRISGVPIVETLENRKLVGIITNRDMRFVTDYHMPIADVMTKDNLVTAPVGTSLKDAEKILQKHKIEKLPIVDNEGRLSGLITIKDIEKVIEFPNAAKDEHGRLLVAAAVGVTSDTFERANALLEAGADAIIIDTAHGHSAGVIRKIQEIRSTFADATLIAGNVATAEATKALYDAGVDVVKVGIGPGSICTTRVVAGVGVPQLTAIYDAASVARQYGKAIIADGGIKYSGDIVKALAAGGHAVMLGSMLAGTDESPGEFEIFQGRRFKTYRGMGSLGAMEKGSKDRYFQGSVNEANKLVPEGIEGRVAYKGSVADIIFQMIGGLRSGMGYVGAANLQQLRDEAQFIQMSGSGLKESHPHDVQITKEAPNYSVES
Complex: NAJ_A_4(4QNE) / Model_98(4QNE/A) = [5.8]	Download	2100.55	20.10	MSNWETKFTKKGFTFDDVLLIPAESHVLPNEVDMSVQLAKNIKLNIPIISASMDTVTDSKMAIAMARQGGLGVIHKNMTISQQADEVRKVKRSESGVIIDPFFLTPQHLVADAEELMSKYRISGVPIVETLENRKLVGIITNRDMRFVTDYHMPIADVMTKDNLVTAPVGTSLKDAEKILQKHKIEKLPIVDNEGRLSGLITIKDIEKVIEFPNAAKDEHGRLLVAAAVGVTSDTFERANALLEAGADAIIIDTAHGHSAGVIRKIQEIRSTFADATLIAGNVATAEATKALYDAGVDVVKVGIGPGSICTTRVVAGVGVPQLTAIYDAASVARQYGKAIIADGGIKYSGDIVKALAAGGHAVMLGSMLAGTDESPGEFEIFQGRRFKTYRGMGSLGAMEKGSKDRYFQGSVNEANKLVPEGIEGRVAYKGSVADIIFQMIGGLRSGMGYVGAANLQQLRDEAQFIQMSGSGLKESHPHDVQITKEAPNYSVES
Complex: NAD_A_4(4X3Z) / Model_133(4X3Z/A) = [5.7]	Download	1717.87	21.37	MSNWETKFTKKGFTFDDVLLIPAESHVLPNEVDMSVQLAKNIKLNIPIISASMDTVTDSKMAIAMARQGGLGVIHKNMTISQQADEVRKVKRSESGVIIDPFFLTPQHLVADAEELMSKYRISGVPIVETLENRKLVGIITNRDMRFVTDYHMPIADVMTKDNLVTAPVGTSLKDAEKILQKHKIEKLPIVDNEGRLSGLITIKDIEKVIEFPNAAKDEHGRLLVAAAVGVTSDTFERANALLEAGADAIIIDTAHGHSAGVIRKIQEIRSTFADATLIAGNVATAEATKALYDAGVDVVKVGIGPGSICTTRVVAGVGVPQLTAIYDAASVARQYGKAIIADGGIKYSGDIVKALAAGGHAVMLGSMLAGTDESPGEFEIFQGRRFKTYRGMGSLGAMEKGSKDRYFQGSVNEANKLVPEGIEGRVAYKGSVADIIFQMIGGLRSGMGYVGAANLQQLRDEAQFIQMSGSGLKESHPHDVQITKEAPNYSVES
Complex: IMP_A_2(1ZFJ) / Model_114(1ZFJ/A) = [5.1]	Download	804.85	15.88	MSNWETKFTKKGFTFDDVLLIPAESHVLPNEVDMSVQLAKNIKLNIPIISASMDTVTDSKMAIAMARQGGLGVIHKNMTISQQADEVRKVKRSESGVIIDPFFLTPQHLVADAEELMSKYRISGVPIVETLENRKLVGIITNRDMRFVTDYHMPIADVMTKDNLVTAPVGTSLKDAEKILQKHKIEKLPIVDNEGRLSGLITIKDIEKVIEFPNAAKDEHGRLLVAAAVGVTSDTFERANALLEAGADAIIIDTAHGHSAGVIRKIQEIRSTFADATLIAGNVATAEATKALYDAGVDVVKVGIGPGSICTTRVVAGVGVPQLTAIYDAASVARQYGKAIIADGGIKYSGDIVKALAAGGHAVMLGSMLAGTDESPGEFEIFQGRRFKTYRGMGSLGAMEKGSKDRYFQGSVNEANKLVPEGIEGRVAYKGSVADIIFQMIGGLRSGMGYVGAANLQQLRDEAQFIQMSGSGLKESHPHDVQITKEAPNYSVES
Complex: CPR_A_3(1B3O) / Model_93(1B3O/A) = [3.4]	Download	923.38	17.74	MSNWETKFTKKGFTFDDVLLIPAESHVLPNEVDMSVQLAKNIKLNIPIISASMDTVTDSKMAIAMARQGGLGVIHKNMTISQQADEVRKVKRSESGVIIDPFFLTPQHLVADAEELMSKYRISGVPIVETLENRKLVGIITNRDMRFVTDYHMPIADVMTKDNLVTAPVGTSLKDAEKILQKHKIEKLPIVDNEGRLSGLITIKDIEKVIEFPNAAKDEHGRLLVAAAVGVTSDTFERANALLEAGADAIIIDTAHGHSAGVIRKIQEIRSTFADATLIAGNVATAEATKALYDAGVDVVKVGIGPGSICTTRVVAGVGVPQLTAIYDAASVARQYGKAIIADGGIKYSGDIVKALAAGGHAVMLGSMLAGTDESPGEFEIFQGRRFKTYRGMGSLGAMEKGSKDRYFQGSVNEANKLVPEGIEGRVAYKGSVADIIFQMIGGLRSGMGYVGAANLQQLRDEAQFIQMSGSGLKESHPHDVQITKEAPNYSVES
Consensus [pKd Mean = 5.34]	-	1288 (s=522)	18 (s=2)	MSNWETKFTKKGFTFDDVLLIPAESHVLPNEVDMSVQLAKNIKLNIPIISASMDTVTDSKMAIAMARQGGLGVIHKNMTISQQADEVRKVKRSESGVIIDPFFLTPQHLVADAEELMSKYRISGVPIVETLENRKLVGIITNRDMRFVTDYHMPIADVMTKDNLVTAPVGTSLKDAEKILQKHKIEKLPIVDNEGRLSGLITIKDIEKVIEFPNAAKDEHGRLLVAAAVGVTSDTFERANALLEAGADAIIIDTAHGHSAGVIRKIQEIRSTFADATLIAGNVATAEATKALYDAGVDVVKVGIGPGSICTTRVVAGVGVPQLTAIYDAASVARQYGKAIIADGGIKYSGDIVKALAAGGHAVMLGSMLAGTDESPGEFEIFQGRRFKTYRGMGSLGAMEKGSKDRYFQGSVNEANKLVPEGIEGRVAYKGSVADIIFQMIGGLRSGMGYVGAANLQQLRDEAQFIQMSGSGLKESHPHDVQITKEAPNYSVES

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	15	CE2	1	5	1[O],
SER	52	OG	23	5	2[N], 13[C], 8[O],
MET	53	CE	73	5	26[O], 31[C], 3[P], 13[N],
MET	53	SD	68	5	26[O], 29[C], 3[P], 10[N],
MET	53	CG	67	5	23[O], 31[C], 10[N], 3[P],
ASP	54	OD1	1	5	1[N],
THR	55	OG1	5	5	2[N], 2[C], 1[O],
VAL	56	CG1	3	5	2[O], 1[C],
VAL	56	CG2	21	5	10[O], 3[P], 8[C],
LYS	76	CE	18	5	7[C], 1[P], 1[N], 9[O],
LYS	76	CG	7	5	3[O], 4[C],
LYS	76	CD	12	5	1[P], 6[C], 5[O],
LYS	76	NZ	14	5	1[P], 7[C], 6[O],
ASN	77	ND2	4	5	2[O], 2[C],
ASN	77	OD1	4	5	3[C], 1[O],
ASN	77	CG	3	5	2[C], 1[O],
VAL	231	CG1	41	5	16[O], 16[C], 6[N], 3[P],
VAL	231	CG2	35	5	15[C], 5[N], 3[P], 12[O],
THR	232	OG1	20	5	7[O], 10[C], 1[P], 2[N],
THR	232	CG2	26	5	12[O], 10[C], 2[N], 2[P],
SER	233	OG	2	5	2[O],
ASP	234	OD2	1	5	1[O],
ASP	234	OD1	1	5	1[O],
THR	235	CG2	1	5	1[O],
ILE	251	CG2	2	5	2[O],
ILE	252	CG2	4	5	2[C], 2[O],
ASP	253	OD2	50	5	18[O], 24[C], 5[N], 3[P],
ASP	253	OD1	68	5	34[C], 3[P], 8[N], 23[O],
ASP	253	CG	50	5	19[O], 5[N], 3[P], 23[C],
THR	254	CG2	42	5	17[C], 5[N], 3[P], 17[O],
THR	254	OG1	76	5	23[O], 12[N], 4[P], 37[C],
HIS	256	ND1	41	5	2[P], 10[N], 19[C], 10[O],
HIS	256	CD2	50	5	12[O], 11[N], 2[P], 25[C],
HIS	256	NE2	48	5	23[C], 2[P], 11[N], 12[O],
HIS	256	CE1	39	5	9[O], 9[N], 2[P], 19[C],
HIS	256	CG	44	5	22[C], 10[N], 2[P], 10[O],
SER	259	OG	28	5	4[O], 14[C], 10[N],
VAL	262	CG2	30	5	9[O], 13[C], 1[P], 7[N],
VAL	262	CG1	13	5	6[C], 3[N], 4[O],
LYS	265	CG	4	5	2[C], 2[O],
LYS	265	CE	1	5	1[O],
ASN	282	CG	47	5	9[N], 24[C], 14[O],
ASN	282	OD1	40	5	22[C], 5[N], 13[O],
ASN	282	ND2	58	5	10[N], 33[C], 15[O],
LYS	301	NZ	37	5	22[C], 4[N], 11[O],
LYS	301	CG	13	5	6[O], 2[N], 5[C],
LYS	301	CD	13	5	6[O], 7[C],
LYS	301	CE	20	5	2[N], 9[C], 9[O],
ILE	304	CG1	14	5	8[C], 2[N], 4[O],
ILE	304	CG2	17	5	3[O], 12[C], 2[N],
ILE	304	CD1	19	5	3[O], 11[C], 5[N],
PRO	306	CG	37	5	5[N], 3[P], 15[C], 14[O],
PRO	306	CD	37	5	18[C], 5[N], 14[O],
SER	308	OG	25	5	2[P], 3[N], 10[C], 10[O],
ILE	309	CG1	44	5	8[N], 2[P], 20[C], 14[O],
ILE	309	CD1	58	5	27[C], 2[P], 10[N], 19[O],
ILE	309	CG2	25	5	10[C], 2[P], 4[N], 9[O],
CYS	310	SG	55	5	12[O], 12[N], 31[C],
THR	311	OG1	15	5	3[O], 4[N], 8[C],
THR	311	CG2	9	5	3[O], 2[N], 4[C],
THR	312	CG2	32	5	6[O], 10[N], 16[C],
THR	312	OG1	56	5	13[O], 28[C], 2[P], 13[N],
ARG	313	CD	2	5	2[O],
ARG	313	CZ	2	5	2[O],
ARG	313	CG	4	5	3[O], 1[C],
ARG	313	NE	2	5	2[O],
VAL	318	CG2	1	5	1[N],
ILE	341	CG2	2	5	2[O],
ASP	343	CG	59	5	3[P], 7[N], 27[C], 22[O],
ASP	343	OD2	66	5	22[O], 10[N], 3[P], 31[C],
ASP	343	OD1	54	5	7[N], 3[P], 24[C], 20[O],
ILE	346	CG1	14	5	9[O], 2[C], 3[P],
ILE	346	CD1	6	5	6[O],
ILE	346	CG2	9	5	6[O], 3[P],
LYS	347	CG	8	5	2[P], 6[O],
LYS	347	CE	2	5	2[O],
LYS	347	CD	2	5	2[O],
LYS	347	NZ	1	5	1[O],
VAL	363	CG1	1	5	1[O],
MET	364	CG	33	5	15[O], 15[C], 3[P],
MET	364	CE	16	5	10[C], 6[O],
MET	364	SD	32	5	15[C], 1[N], 16[O],
LEU	365	CD2	12	5	9[O], 2[P], 1[C],
LEU	365	CD1	4	5	1[P], 3[O],
LEU	365	CG	13	5	8[O], 3[P], 2[C],
SER	367	OG	21	5	5[C], 3[P], 13[O],
MET	368	CG	10	5	8[O], 2[P],
MET	368	SD	3	5	3[O],
MET	368	CE	1	5	1[O],
LEU	369	CG	2	5	2[O],
TYR	390	CD1	13	5	7[O], 1[N], 2[P], 3[C],
TYR	390	CD2	15	5	8[O], 4[C], 2[P], 1[N],
TYR	390	CG	9	5	6[O], 1[C], 2[P],
TYR	390	CE1	27	5	11[C], 3[N], 2[P], 11[O],
TYR	390	CZ	34	5	12[O], 4[N], 2[P], 16[C],
TYR	390	CE2	30	5	13[C], 4[N], 2[P], 11[O],
ARG	391	CG	4	5	2[O], 2[N],
MET	393	CE	23	5	13[C], 2[N], 8[O],
MET	393	CG	56	5	30[C], 10[N], 16[O],
MET	393	SD	33	5	5[N], 20[C], 8[O],
SER	395	OG	8	5	2[N], 4[C], 2[O],
MET	399	SD	21	5	11[O], 1[P], 9[C],
MET	399	CG	17	5	2[P], 6[C], 9[O],
MET	399	CE	7	5	1[P], 1[C], 5[O],
LYS	417	CD	4	5	1[N], 1[C], 2[O],
LYS	417	CE	5	5	2[C], 1[N], 2[O],
LYS	417	NZ	3	5	1[C], 1[N], 1[O],
LEU	418	CD2	2	5	2[O],
GLU	421	CG	45	5	14[O], 20[C], 3[P], 8[N],
GLU	421	OE1	66	5	18[O], 3[P], 13[N], 32[C],
GLU	421	OE2	36	5	8[O], 16[C], 9[N], 3[P],
GLU	421	CD	54	5	3[P], 9[N], 25[C], 17[O],
ILE	423	CG1	4	5	2[O], 2[C],
ILE	423	CG2	2	5	2[O],
ILE	423	CD1	1	5	1[O],
VAL	427	CG1	1	5	1[O],
LYS	430	NZ	1	5	1[O],
Total = 117


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