Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: UTP_C_3(1UEI) / Model_7(1UEI/A) = [10.0]	Download	749.97	-0.27	MQNRPIIIGVTGGSGGGKTSVSRAILSHFPDEKISMIEHDSYYKDQSHLTFEERVKTNYDHPFAFDTDLMIEQIKELLAGRPVDIPTYDYTEHTRSSKTYRQEPQDVFIVEGILVLEDKRLRDLMDIKIFVDTDDDVRIIRRIKRDMEERGRSLDSVINQYLGVVKPMYHQFIESTKRYADIVIPEGVSNTVAIDLLTTKIAKILEEARNSK
Complex: CTP_C_3(1UDW) / Model_6(1UDW/A) = [9.8]	Download	876.41	1.31	MQNRPIIIGVTGGSGGGKTSVSRAILSHFPDEKISMIEHDSYYKDQSHLTFEERVKTNYDHPFAFDTDLMIEQIKELLAGRPVDIPTYDYTEHTRSSKTYRQEPQDVFIVEGILVLEDKRLRDLMDIKIFVDTDDDVRIIRRIKRDMEERGRSLDSVINQYLGVVKPMYHQFIESTKRYADIVIPEGVSNTVAIDLLTTKIAKILEEARNSK
Complex: C5P_A_5(1XRJ) / Model_5(1XRJ/A) = [9.5]	Download	464.92	3.83	MQNRPIIIGVTGGSGGGKTSVSRAILSHFPDEKISMIEHDSYYKDQSHLTFEERVKTNYDHPFAFDTDLMIEQIKELLAGRPVDIPTYDYTEHTRSSKTYRQEPQDVFIVEGILVLEDKRLRDLMDIKIFVDTDDDVRIIRRIKRDMEERGRSLDSVINQYLGVVKPMYHQFIESTKRYADIVIPEGVSNTVAIDLLTTKIAKILEEARNSK
Complex: CTN_D_4(1UEJ) / Model_26(1UEJ/B) = [7.2]	Download	418.97	6.19	MQNRPIIIGVTGGSGGGKTSVSRAILSHFPDEKISMIEHDSYYKDQSHLTFEERVKTNYDHPFAFDTDLMIEQIKELLAGRPVDIPTYDYTEHTRSSKTYRQEPQDVFIVEGILVLEDKRLRDLMDIKIFVDTDDDVRIIRRIKRDMEERGRSLDSVINQYLGVVKPMYHQFIESTKRYADIVIPEGVSNTVAIDLLTTKIAKILEEARNSK
Complex: ACP_B_6(3W34) / Model_34(3W34/B) = [3.9]	Download	785.08	-8.45	MQNRPIIIGVTGGSGGGKTSVSRAILSHFPDEKISMIEHDSYYKDQSHLTFEERVKTNYDHPFAFDTDLMIEQIKELLAGRPVDIPTYDYTEHTRSSKTYRQEPQDVFIVEGILVLEDKRLRDLMDIKIFVDTDDDVRIIRRIKRDMEERGRSLDSVINQYLGVVKPMYHQFIESTKRYADIVIPEGVSNTVAIDLLTTKIAKILEEARNSK
Consensus [pKd Mean = 8.08]	-	659 (s=182)	0 (s=5)	MQNRPIIIGVTGGSGGGKTSVSRAILSHFPDEKISMIEHDSYYKDQSHLTFEERVKTNYDHPFAFDTDLMIEQIKELLAGRPVDIPTYDYTEHTRSSKTYRQEPQDVFIVEGILVLEDKRLRDLMDIKIFVDTDDDVRIIRRIKRDMEERGRSLDSVINQYLGVVKPMYHQFIESTKRYADIVIPEGVSNTVAIDLLTTKIAKILEEARNSK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	10	CG1	6	6	6[O],
SER	14	OG	95	6	4[N], 10[P], 52[O], 29[C],
LYS	18	CD	61	6	40[O], 11[C], 10[P],
LYS	18	CE	64	6	15[C], 39[O], 10[P],
LYS	18	CG	53	6	7[C], 36[O], 10[P],
LYS	18	NZ	72	6	18[C], 44[O], 10[P],
THR	19	OG1	57	6	10[P], 40[O], 7[C],
THR	19	CG2	46	6	7[C], 31[O], 8[P],
SER	20	OG	26	6	4[P], 5[C], 17[O],
VAL	21	CG2	10	6	1[C], 8[O], 1[P],
SER	22	OG	5	6	5[O],
ARG	23	CZ	11	6	1[P], 7[O], 3[C],
ARG	23	CG	5	6	2[C], 3[O],
ARG	23	NE	10	6	7[O], 3[C],
ARG	23	CD	7	6	2[C], 5[O],
MET	36	SD	1	6	1[O],
MET	36	CE	1	6	1[O],
GLU	38	OE2	35	6	6[C], 24[O], 5[P],
GLU	38	OE1	38	6	5[C], 25[O], 8[P],
GLU	38	CD	34	6	6[P], 5[C], 23[O],
GLU	38	CG	20	6	2[P], 2[C], 16[O],
HIS	39	ND1	23	6	4[C], 14[O], 5[P],
HIS	39	NE2	37	6	1[N], 5[P], 18[O], 13[C],
HIS	39	CE1	35	6	22[O], 7[C], 6[P],
HIS	39	CG	16	6	4[P], 2[C], 10[O],
HIS	39	CD2	31	6	10[C], 17[O], 4[P],
ASP	40	OD2	89	6	4[N], 37[C], 39[O], 9[P],
ASP	40	OD1	74	6	3[N], 34[O], 31[C], 6[P],
ASP	40	CG	80	6	7[P], 35[C], 34[O], 4[N],
TYR	43	CE1	71	6	1[P], 36[C], 23[O], 11[N],
TYR	43	CZ	78	6	3[P], 28[O], 36[C], 11[N],
TYR	43	CE2	78	6	2[P], 36[C], 29[O], 11[N],
TYR	43	CD1	62	6	15[O], 36[C], 11[N],
TYR	43	CD2	63	6	15[O], 36[C], 1[P], 11[N],
TYR	43	CG	57	6	11[N], 10[O], 36[C],
LEU	49	CD1	15	6	6[N], 8[C], 1[O],
LEU	49	CG	10	6	3[N], 6[C], 1[O],
LEU	49	CD2	11	6	4[N], 6[C], 1[O],
THR	57	CG2	21	6	7[N], 11[C], 3[O],
THR	57	OG1	11	6	6[N], 1[O], 4[C],
ASN	58	CG	4	6	4[O],
ASN	58	ND2	4	6	2[C], 2[O],
ASN	58	OD1	12	6	6[C], 6[O],
TYR	59	CG	64	6	36[C], 17[O], 11[N],
TYR	59	CE1	50	6	26[C], 13[O], 11[N],
TYR	59	CD2	57	6	14[O], 32[C], 11[N],
TYR	59	CD1	60	6	11[N], 17[O], 32[C],
TYR	59	CE2	48	6	11[N], 13[O], 24[C],
TYR	59	CZ	44	6	11[N], 24[C], 9[O],
ASP	60	OD1	68	6	2[P], 33[C], 27[O], 6[N],
ASP	60	CG	60	6	32[C], 23[O], 5[N],
ASP	60	OD2	62	6	1[P], 33[C], 22[O], 6[N],
PHE	65	CE2	45	6	1[P], 28[C], 14[O], 2[N],
PHE	65	CD1	9	6	1[O], 8[C],
PHE	65	CE1	44	6	2[N], 14[O], 27[C], 1[P],
PHE	65	CZ	54	6	4[N], 3[P], 28[C], 19[O],
PHE	65	CD2	8	6	8[C],
TYR	88	CE1	25	6	10[N], 1[O], 14[C],
TYR	88	CD1	19	6	6[N], 1[O], 12[C],
TYR	88	CZ	36	6	19[C], 6[O], 11[N],
TYR	88	CG	23	6	10[N], 12[C], 1[O],
TYR	88	CE2	43	6	11[N], 9[O], 23[C],
TYR	88	CD2	35	6	19[C], 5[O], 11[N],
ASP	89	OD1	3	6	2[N], 1[O],
TYR	90	CD2	76	6	36[C], 26[O], 3[P], 11[N],
TYR	90	CE1	75	6	11[N], 6[P], 32[C], 26[O],
TYR	90	CD1	57	6	11[N], 19[O], 25[C], 2[P],
TYR	90	CE2	90	6	11[N], 6[P], 36[C], 37[O],
TYR	90	CZ	88	6	37[C], 34[O], 6[P], 11[N],
TYR	90	CG	60	6	11[N], 1[P], 31[C], 17[O],
HIS	93	NE2	31	6	11[N], 15[C], 5[O],
HIS	93	CD2	25	6	12[C], 5[O], 8[N],
HIS	93	CE1	36	6	6[O], 19[C], 11[N],
HIS	93	CG	32	6	11[N], 16[C], 5[O],
HIS	93	ND1	36	6	11[N], 20[C], 5[O],
GLU	111	CD	54	6	10[P], 37[O], 7[C],
GLU	111	OE2	55	6	10[P], 37[O], 8[C],
GLU	111	CG	38	6	7[P], 24[O], 7[C],
GLU	111	OE1	56	6	10[P], 36[O], 10[C],
ILE	113	CG2	77	6	45[O], 23[C], 9[P],
ILE	113	CG1	66	6	6[P], 25[C], 33[O], 2[N],
ILE	113	CD1	64	6	4[N], 4[P], 29[O], 27[C],
VAL	131	CG2	13	6	2[P], 10[O], 1[C],
VAL	131	CG1	17	6	4[P], 12[O], 1[C],
THR	133	OG1	5	6	5[O],
ARG	138	CG	11	6	1[P], 1[C], 9[O],
ARG	138	NE	3	6	3[O],
ARG	138	CD	9	6	1[P], 7[O], 1[C],
ARG	138	CZ	1	6	1[O],
ARG	141	CD	24	6	4[P], 6[C], 14[O],
ARG	141	NE	18	6	4[P], 12[O], 2[C],
ARG	141	CG	11	6	1[P], 10[O],
ARG	141	CZ	19	6	4[P], 1[C], 14[O],
ARG	142	CD	71	6	5[N], 4[P], 27[C], 35[O],
ARG	142	NE	72	6	4[P], 30[O], 30[C], 8[N],
ARG	142	CZ	84	6	8[N], 4[P], 38[C], 34[O],
ARG	142	CG	48	6	25[O], 20[C], 3[P],
ARG	145	CG	31	6	8[P], 5[C], 18[O],
ARG	145	CD	52	6	10[C], 34[O], 8[P],
ARG	145	CZ	100	6	32[C], 53[O], 10[P], 5[N],
ARG	145	NE	80	6	3[N], 10[P], 44[O], 23[C],
ASP	146	OD1	71	6	30[C], 30[O], 3[P], 8[N],
ASP	146	CG	46	6	8[N], 20[O], 17[C], 1[P],
ASP	146	OD2	57	6	8[N], 1[P], 26[C], 22[O],
GLU	149	OE1	9	6	6[O], 3[C],
GLU	149	CD	1	6	1[O],
ARG	150	CD	72	6	11[N], 24[O], 34[C], 3[P],
ARG	150	NE	82	6	11[N], 6[P], 27[O], 38[C],
ARG	150	CZ	100	6	6[P], 39[C], 44[O], 11[N],
ARG	150	CG	39	6	10[N], 11[O], 18[C],
ARG	152	CG	14	6	5[N], 5[C], 4[O],
ARG	152	CZ	49	6	11[N], 25[C], 13[O],
ARG	152	CD	26	6	11[N], 10[C], 5[O],
ARG	152	NE	38	6	11[N], 20[C], 7[O],
VAL	157	CG1	3	6	3[O],
VAL	157	CG2	4	6	4[O],
GLN	160	NE2	59	6	17[O], 31[C], 11[N],
GLN	160	CG	37	6	13[O], 16[C], 8[N],
GLN	160	OE1	61	6	33[C], 17[O], 11[N],
GLN	160	CD	60	6	17[O], 32[C], 11[N],
TYR	161	CZ	1	6	1[O],
TYR	161	CD1	9	6	8[O], 1[C],
TYR	161	CG	4	6	4[O],
TYR	161	CE1	5	6	5[O],
VAL	164	CG1	17	6	9[C], 8[O],
VAL	164	CG2	4	6	4[O],
VAL	165	CG1	37	6	20[C], 17[O],
VAL	165	CG2	46	6	17[O], 25[C], 4[N],
MET	168	CG	8	6	8[O],
TYR	169	CD1	1	6	1[O],
ILE	173	CG1	4	6	3[O], 1[C],
ILE	173	CD1	18	6	10[C], 8[O],
VAL	188	CG1	11	6	2[P], 1[C], 8[O],
VAL	188	CG2	5	6	4[O], 1[P],
Total = 134


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