Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: HH2_B_5(3TZF) / Model_22(3TZF/B) = [6.2]	Download	594.59	6.61	MQLISLPKQILQCGQLQLDLSQPHVMGILNVTPDSFSDGGKHNQLDQAVDHALSMIEQGATIIDIGGESTRPGASEVAVEEEVRRVVPVVEALSHHNVILSIDTSQPEVIRAAKAAGAHIWNDVRALTGPNALKTAVELDIPVVIMHMRGEPTTMNQLDQYTDVTLDVMQELQQRIDEALAAGVKKHNIIVDPGFGFAKNAQQNLKLLKEFWKLNELGYPILSGLSRKRFIGEALQGAPADQRAVGSVTGHLLSIQQGASIVRAHDVKEMHEAILVWKAMQQA
Complex: XTZ_A_3(3TYE) / Model_45(3TYE/A) = [6.2]	Download	1011.31	13.21	MQLISLPKQILQCGQLQLDLSQPHVMGILNVTPDSFSDGGKHNQLDQAVDHALSMIEQGATIIDIGGESTRPGASEVAVEEEVRRVVPVVEALSHHNVILSIDTSQPEVIRAAKAAGAHIWNDVRALTGPNALKTAVELDIPVVIMHMRGEPTTMNQLDQYTDVTLDVMQELQQRIDEALAAGVKKHNIIVDPGFGFAKNAQQNLKLLKEFWKLNELGYPILSGLSRKRFIGEALQGAPADQRAVGSVTGHLLSIQQGASIVRAHDVKEMHEAILVWKAMQQA
Complex: 2PH_C_3(1AJ2) / Model_2(1AJ2/A) = [6.1]	Download	832.94	7.56	MQLISLPKQILQCGQLQLDLSQPHVMGILNVTPDSFSDGGKHNQLDQAVDHALSMIEQGATIIDIGGESTRPGASEVAVEEEVRRVVPVVEALSHHNVILSIDTSQPEVIRAAKAAGAHIWNDVRALTGPNALKTAVELDIPVVIMHMRGEPTTMNQLDQYTDVTLDVMQELQQRIDEALAAGVKKHNIIVDPGFGFAKNAQQNLKLLKEFWKLNELGYPILSGLSRKRFIGEALQGAPADQRAVGSVTGHLLSIQQGASIVRAHDVKEMHEAILVWKAMQQA
Complex: PT1_A_3(3TYU) / Model_5(3TYU/A) = [5.7]	Download	846.52	7.47	MQLISLPKQILQCGQLQLDLSQPHVMGILNVTPDSFSDGGKHNQLDQAVDHALSMIEQGATIIDIGGESTRPGASEVAVEEEVRRVVPVVEALSHHNVILSIDTSQPEVIRAAKAAGAHIWNDVRALTGPNALKTAVELDIPVVIMHMRGEPTTMNQLDQYTDVTLDVMQELQQRIDEALAAGVKKHNIIVDPGFGFAKNAQQNLKLLKEFWKLNELGYPILSGLSRKRFIGEALQGAPADQRAVGSVTGHLLSIQQGASIVRAHDVKEMHEAILVWKAMQQA
Complex: 6MB_A_3(5JQ9) / Model_4(5JQ9/A) = [5.7]	Download	1359.16	7.96	MQLISLPKQILQCGQLQLDLSQPHVMGILNVTPDSFSDGGKHNQLDQAVDHALSMIEQGATIIDIGGESTRPGASEVAVEEEVRRVVPVVEALSHHNVILSIDTSQPEVIRAAKAAGAHIWNDVRALTGPNALKTAVELDIPVVIMHMRGEPTTMNQLDQYTDVTLDVMQELQQRIDEALAAGVKKHNIIVDPGFGFAKNAQQNLKLLKEFWKLNELGYPILSGLSRKRFIGEALQGAPADQRAVGSVTGHLLSIQQGASIVRAHDVKEMHEAILVWKAMQQA
Consensus [pKd Mean = 5.98]	-	928 (s=252)	8 (s=2)	MQLISLPKQILQCGQLQLDLSQPHVMGILNVTPDSFSDGGKHNQLDQAVDHALSMIEQGATIIDIGGESTRPGASEVAVEEEVRRVVPVVEALSHHNVILSIDTSQPEVIRAAKAAGAHIWNDVRALTGPNALKTAVELDIPVVIMHMRGEPTTMNQLDQYTDVTLDVMQELQQRIDEALAAGVKKHNIIVDPGFGFAKNAQQNLKLLKEFWKLNELGYPILSGLSRKRFIGEALQGAPADQRAVGSVTGHLLSIQQGASIVRAHDVKEMHEAILVWKAMQQA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	26	CG	73	29	24[C], 49[N],
MET	26	SD	217	29	107[N], 110[C],
MET	26	CE	130	29	47[C], 82[N], 1[O],
ILE	28	CD1	369	29	186[C], 1[S], 5[P], 73[O], 104[N],
ILE	28	CG2	233	29	132[C], 1[S], 52[N], 43[O], 5[P],
ILE	28	CG1	313	29	1[S], 176[C], 84[N], 49[O], 3[P],
ASN	30	CG	42	29	12[C], 5[P], 21[O], 4[N],
ASN	30	OD1	46	29	5[N], 21[O], 5[P], 15[C],
ASN	30	ND2	46	29	4[N], 21[O], 5[P], 16[C],
VAL	31	CG2	5	29	1[O], 4[C],
THR	32	OG1	8	29	2[P], 6[O],
THR	32	CG2	7	29	1[P], 6[O],
ASP	34	CG	4	29	1[P], 3[O],
ASP	34	OD1	5	29	1[P], 4[O],
ASP	34	OD2	5	29	4[O], 1[P],
SER	35	OG	13	29	3[C], 1[N], 7[O], 2[P],
PHE	36	CD1	27	29	2[P], 10[O], 3[N], 11[C], 1[S],
PHE	36	CG	28	29	3[N], 10[O], 2[P], 12[C], 1[S],
PHE	36	CD2	29	29	1[S], 12[C], 2[P], 10[O], 4[N],
PHE	36	CE2	30	29	10[O], 2[P], 4[N], 1[S], 13[C],
PHE	36	CZ	28	29	4[N], 2[P], 10[O], 1[S], 11[C],
PHE	36	CE1	26	29	11[C], 1[S], 3[N], 9[O], 2[P],
SER	37	OG	13	29	10[O], 3[P],
ASP	38	CG	16	29	3[P], 10[O], 1[N], 2[C],
ASP	38	OD2	16	29	3[C], 3[P], 9[O], 1[N],
ASP	38	OD1	15	29	1[C], 3[P], 11[O],
HIS	51	CD2	1	29	1[O],
HIS	51	NE2	1	29	1[O],
ASP	64	OD1	332	29	127[N], 30[O], 1[S], 174[C],
ASP	64	CG	282	29	119[N], 12[O], 1[S], 150[C],
ASP	64	OD2	266	29	2[P], 16[O], 122[N], 126[C],
GLU	68	CD	11	29	2[N], 2[O], 7[C],
GLU	68	CG	10	29	1[N], 3[O], 6[C],
GLU	68	OE2	12	29	6[C], 5[N], 1[O],
GLU	68	OE1	20	29	14[C], 2[O], 4[N],
SER	69	OG	65	29	8[N], 4[P], 18[O], 35[C],
THR	70	CG2	92	29	2[P], 13[O], 23[N], 54[C],
THR	70	OG1	112	29	61[C], 27[N], 20[O], 4[P],
ARG	71	CZ	62	29	17[O], 3[P], 7[N], 34[C], 1[S],
ARG	71	CG	101	29	61[C], 2[S], 22[O], 3[P], 13[N],
ARG	71	NE	79	29	1[S], 46[C], 20[O], 3[P], 9[N],
ARG	71	CD	88	29	10[N], 4[P], 21[O], 2[S], 51[C],
PRO	72	CD	75	29	43[C], 3[S], 17[O], 2[P], 10[N],
PRO	72	CG	62	29	37[C], 3[S], 12[O], 10[N],
SER	101	OG	60	29	48[N], 12[C],
ASP	103	OD1	386	29	1[S], 202[C], 129[N], 52[O], 2[P],
ASP	103	OD2	386	29	1[S], 198[C], 5[P], 44[O], 138[N],
ASP	103	CG	367	29	33[O], 2[P], 133[N], 198[C], 1[S],
ASN	122	OD1	327	29	31[O], 136[N], 160[C],
ASN	122	CG	327	29	161[C], 136[N], 30[O],
ASN	122	ND2	354	29	1[S], 171[C], 46[O], 136[N],
ASP	123	OD2	3	29	3[N],
VAL	124	CG2	324	29	177[C], 1[S], 137[N], 9[O],
VAL	124	CG1	412	29	212[C], 1[S], 142[N], 56[O], 1[P],
VAL	144	CG1	174	29	88[C], 82[N], 4[O],
VAL	144	CG2	103	29	76[N], 27[C],
MET	146	CG	332	29	39[O], 136[N], 157[C],
MET	146	CE	385	29	1[S], 199[C], 43[O], 142[N],
MET	146	SD	388	29	46[O], 142[N], 1[S], 199[C],
MET	148	CE	1	29	1[N],
MET	148	SD	2	29	1[C], 1[N],
PRO	152	CG	4	29	2[C], 1[O], 1[N],
THR	153	CG2	1	29	1[O],
MET	155	SD	8	29	6[C], 2[N],
MET	155	CE	18	29	3[N], 4[O], 1[S], 10[C],
MET	155	CG	6	29	2[N], 4[C],
ASN	156	OD1	3	29	3[C],
ASN	156	CG	7	29	4[C], 1[O], 2[N],
ASN	156	ND2	7	29	4[C], 1[O], 2[N],
ILE	190	CG2	26	29	26[N],
ASP	192	CG	282	29	37[O], 128[N], 117[C],
ASP	192	OD1	317	29	144[C], 39[O], 134[N],
ASP	192	OD2	285	29	36[O], 117[N], 132[C],
PRO	193	CG	62	29	22[N], 25[O], 15[C],
PRO	193	CD	118	29	40[C], 26[O], 52[N],
PHE	195	CE1	21	29	1[N], 18[O], 2[C],
PHE	195	CG	65	29	23[C], 15[N], 27[O],
PHE	195	CZ	1	29	1[O],
PHE	195	CD1	67	29	19[N], 26[O], 22[C],
PHE	195	CD2	29	29	5[C], 5[N], 19[O],
PHE	195	CE2	6	29	5[O], 1[C],
PHE	197	CG	405	29	230[C], 4[S], 115[N], 55[O], 1[P],
PHE	197	CE1	477	29	141[N], 4[P], 78[O], 4[S], 250[C],
PHE	197	CE2	448	29	3[S], 248[C], 4[P], 69[O], 124[N],
PHE	197	CD2	416	29	3[S], 236[C], 119[N], 57[O], 1[P],
PHE	197	CD1	448	29	61[O], 1[P], 138[N], 244[C], 4[S],
PHE	197	CZ	484	29	4[S], 252[C], 5[P], 81[O], 142[N],
ASN	204	ND2	36	29	18[C], 3[S], 12[O], 3[N],
ASN	204	CG	17	29	7[O], 7[C], 3[S],
ASN	204	OD1	22	29	7[O], 3[S], 12[C],
LEU	222	CG	210	29	102[C], 82[N], 26[O],
LEU	222	CD2	268	29	116[C], 30[O], 122[N],
LEU	222	CD1	175	29	74[C], 81[N], 20[O],
SER	223	OG	53	29	18[N], 25[O], 10[C],
LEU	225	CD2	45	29	33[O], 12[C],
LEU	225	CG	33	29	27[O], 6[C],
SER	226	OG	31	29	3[P], 20[O], 8[C],
ARG	227	CD	16	29	10[O], 2[P], 4[C],
ARG	227	CZ	4	29	1[C], 3[O],
ARG	227	NE	4	29	1[C], 3[O],
ARG	227	CG	12	29	9[O], 1[P], 2[C],
LYS	228	CD	380	29	4[S], 213[C], 4[P], 82[O], 77[N],
LYS	228	CG	314	29	33[N], 4[P], 83[O], 190[C], 4[S],
LYS	228	CE	465	29	120[N], 5[P], 88[O], 248[C], 4[S],
LYS	228	NZ	488	29	141[N], 4[P], 89[O], 250[C], 4[S],
ARG	229	NE	73	29	45[C], 4[S], 17[O], 7[N],
ARG	229	CD	78	29	4[S], 52[C], 16[O], 6[N],
ARG	229	CZ	69	29	7[N], 16[O], 42[C], 4[S],
ARG	229	CG	79	29	4[S], 52[C], 6[N], 17[O],
PHE	230	CG	19	29	5[C], 2[S], 12[O],
PHE	230	CE1	2	29	2[O],
PHE	230	CZ	6	29	1[C], 5[O],
PHE	230	CD1	7	29	7[O],
PHE	230	CE2	22	29	9[C], 2[S], 11[O],
PHE	230	CD2	29	29	15[C], 2[S], 10[O], 2[N],
ILE	231	CG1	1	29	1[O],
ILE	231	CD1	2	29	2[O],
GLU	233	CG	9	29	2[N], 6[O], 1[C],
GLU	233	OE2	17	29	7[C], 2[S], 6[O], 2[N],
GLU	233	OE1	2	29	2[O],
GLU	233	CD	10	29	2[C], 1[S], 2[N], 5[O],
ARG	243	NE	8	29	1[C], 7[O],
ARG	243	CD	7	29	7[O],
ARG	243	CZ	27	29	3[S], 7[C], 13[O], 4[N],
ILE	261	CG2	3	29	3[N],
ILE	261	CD1	1	29	1[N],
ARG	263	CD	416	29	203[C], 1[S], 3[P], 69[O], 140[N],
ARG	263	CG	398	29	1[S], 193[C], 136[N], 65[O], 3[P],
ARG	263	NE	429	29	140[N], 4[P], 74[O], 210[C], 1[S],
ARG	263	CZ	446	29	142[N], 5[P], 78[O], 220[C], 1[S],
HIS	265	CG	47	29	15[C], 29[O], 3[P],
HIS	265	CE1	179	29	1[S], 97[C], 24[N], 52[O], 5[P],
HIS	265	NE2	170	29	17[N], 5[P], 52[O], 1[S], 95[C],
HIS	265	CD2	61	29	30[O], 5[P], 26[C],
HIS	265	ND1	74	29	38[O], 3[P], 33[C],
Total = 135


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