Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: SKM_A_3(4GUJ) / Model_10(4GUJ/A) = [5.7]	Download	318.59	5.06	MKLIVSVMPRSLEEAQALDATRYLDADIIEWRADYLPKEAILQVAPAIFEKFAGRELVFTLRTRSEGGEIDLSPEEYIHLIKEVAQLYQPDYIDFEYYSYKDVFEEMLDFPNLVLSYHNFQETPENMMEILSELTILNPKLVKVAVMAHTEQDVLDLMNYTRGFKTLNPEQEYVTISMGKVGKVSRITADVTGSSWSFASLDEVSAPGQISLASMKKIREILDEA
Complex: QIC_A_3(4GUI) / Model_9(4GUI/A) = [5.1]	Download	315.08	16.11	MKLIVSVMPRSLEEAQALDATRYLDADIIEWRADYLPKEAILQVAPAIFEKFAGRELVFTLRTRSEGGEIDLSPEEYIHLIKEVAQLYQPDYIDFEYYSYKDVFEEMLDFPNLVLSYHNFQETPENMMEILSELTILNPKLVKVAVMAHTEQDVLDLMNYTRGFKTLNPEQEYVTISMGKVGKVSRITADVTGSSWSFASLDEVSAPGQISLASMKKIREILDEA
Complex: DQA_B_4(3NNT) / Model_39(3NNT/B) = [4.8]	Download	247.09	11.71	MKLIVSVMPRSLEEAQALDATRYLDADIIEWRADYLPKEAILQVAPAIFEKFAGRELVFTLRTRSEGGEIDLSPEEYIHLIKEVAQLYQPDYIDFEYYSYKDVFEEMLDFPNLVLSYHNFQETPENMMEILSELTILNPKLVKVAVMAHTEQDVLDLMNYTRGFKTLNPEQEYVTISMGKVGKVSRITADVTGSSWSFASLDEVSAPGQISLASMKKIREILDEA
Complex: DHS_E_5(1L9W) / Model_18(1L9W/A) = [4.0]	Download	239.83	6.00	MKLIVSVMPRSLEEAQALDATRYLDADIIEWRADYLPKEAILQVAPAIFEKFAGRELVFTLRTRSEGGEIDLSPEEYIHLIKEVAQLYQPDYIDFEYYSYKDVFEEMLDFPNLVLSYHNFQETPENMMEILSELTILNPKLVKVAVMAHTEQDVLDLMNYTRGFKTLNPEQEYVTISMGKVGKVSRITADVTGSSWSFASLDEVSAPGQISLASMKKIREILDEA
Complex: CIT_A_3(3LB0) / Model_4(3LB0/A) = [3.8]	Download	332.38	17.44	MKLIVSVMPRSLEEAQALDATRYLDADIIEWRADYLPKEAILQVAPAIFEKFAGRELVFTLRTRSEGGEIDLSPEEYIHLIKEVAQLYQPDYIDFEYYSYKDVFEEMLDFPNLVLSYHNFQETPENMMEILSELTILNPKLVKVAVMAHTEQDVLDLMNYTRGFKTLNPEQEYVTISMGKVGKVSRITADVTGSSWSFASLDEVSAPGQISLASMKKIREILDEA
Consensus [pKd Mean = 4.68]	-	290 (s=38)	11 (s=5)	MKLIVSVMPRSLEEAQALDATRYLDADIIEWRADYLPKEAILQVAPAIFEKFAGRELVFTLRTRSEGGEIDLSPEEYIHLIKEVAQLYQPDYIDFEYYSYKDVFEEMLDFPNLVLSYHNFQETPENMMEILSELTILNPKLVKVAVMAHTEQDVLDLMNYTRGFKTLNPEQEYVTISMGKVGKVSRITADVTGSSWSFASLDEVSAPGQISLASMKKIREILDEA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	4	CG1	1	6	1[O],
ILE	4	CD1	17	6	9[C], 8[O],
ILE	4	CG2	39	6	22[C], 17[O],
SER	6	OG	70	6	40[C], 30[O],
MET	8	CG	8	6	2[C], 6[O],
MET	8	CE	8	6	6[O], 2[C],
MET	8	SD	17	6	9[C], 8[O],
GLU	30	CG	44	6	17[O], 27[C],
GLU	30	CD	62	6	36[C], 26[O],
GLU	30	OE2	61	6	36[C], 25[O],
GLU	30	OE1	66	6	39[C], 27[O],
ARG	32	CD	51	6	31[C], 20[O],
ARG	32	CG	48	6	18[O], 30[C],
ARG	32	CZ	54	6	34[C], 20[O],
ARG	32	NE	51	6	20[O], 31[C],
ASP	34	OD1	18	6	11[O], 7[C],
ASP	34	CG	9	6	9[O],
ASP	34	OD2	10	6	8[O], 2[C],
TYR	35	CE1	21	6	11[O], 10[C],
TYR	35	CZ	10	6	5[O], 5[C],
TYR	35	CD1	7	6	2[C], 5[O],
TYR	35	CE2	2	6	2[O],
VAL	58	CG1	6	6	1[C], 5[O],
THR	60	CG2	42	6	18[O], 24[C],
THR	60	OG1	33	6	16[C], 17[O],
ARG	62	CD	51	6	20[O], 31[C],
ARG	62	CZ	59	6	37[C], 22[O],
ARG	62	NE	60	6	22[O], 38[C],
ARG	62	CG	49	6	20[O], 29[C],
GLU	66	OE1	7	6	5[O], 2[C],
ASP	94	CG	24	6	12[O], 12[C],
ASP	94	OD2	39	6	21[C], 18[O],
ASP	94	OD1	19	6	9[C], 10[O],
GLU	96	CD	1	6	1[O],
GLU	96	OE2	12	6	4[C], 8[O],
GLU	96	CG	3	6	3[O],
VAL	114	CG1	10	6	6[O], 4[C],
SER	116	OG	28	6	13[O], 15[C],
HIS	118	ND1	51	6	33[C], 18[O],
HIS	118	NE2	71	6	40[C], 31[O],
HIS	118	CG	60	6	38[C], 22[O],
HIS	118	CD2	71	6	40[C], 31[O],
HIS	118	CE1	63	6	25[O], 38[C],
PHE	120	CE2	47	6	31[C], 16[O],
PHE	120	CG	9	6	3[C], 6[O],
PHE	120	CE1	50	6	33[C], 17[O],
PHE	120	CD1	21	6	10[O], 11[C],
PHE	120	CD2	13	6	9[O], 4[C],
PHE	120	CZ	63	6	39[C], 24[O],
LYS	143	NZ	71	6	40[C], 31[O],
LYS	143	CD	65	6	37[C], 28[O],
LYS	143	CE	69	6	30[O], 39[C],
LYS	143	CG	51	6	30[C], 21[O],
MET	147	CE	3	6	1[C], 2[O],
MET	147	SD	1	6	1[O],
VAL	174	CG2	1	6	1[O],
VAL	174	CG1	24	6	13[C], 11[O],
ILE	176	CD1	33	6	15[O], 18[C],
ILE	176	CG2	60	6	38[C], 22[O],
ILE	176	CG1	40	6	24[C], 16[O],
MET	178	CG	55	6	32[C], 23[O],
MET	178	CE	38	6	22[C], 16[O],
MET	178	SD	61	6	23[O], 38[C],
ARG	186	CD	27	6	13[O], 14[C],
ARG	186	CG	20	6	12[O], 8[C],
ARG	186	NE	42	6	16[O], 26[C],
ARG	186	CZ	52	6	35[C], 17[O],
TRP	196	NE1	9	6	3[O], 6[C],
TRP	196	CZ2	14	6	5[O], 9[C],
TRP	196	CD2	1	6	1[O],
TRP	196	CD1	3	6	2[O], 1[C],
TRP	196	CE2	8	6	5[C], 3[O],
PHE	198	CG	73	6	33[O], 40[C],
PHE	198	CZ	72	6	40[C], 32[O],
PHE	198	CD1	73	6	40[C], 33[O],
PHE	198	CE2	72	6	32[O], 40[C],
PHE	198	CD2	73	6	33[O], 40[C],
PHE	198	CE1	73	6	40[C], 33[O],
SER	200	OG	2	6	2[O],
VAL	204	CG1	23	6	13[C], 10[O],
SER	205	OG	62	6	34[C], 28[O],
PRO	207	CG	13	6	7[O], 6[C],
PRO	207	CD	31	6	13[O], 18[C],
GLN	209	CG	52	6	21[O], 31[C],
GLN	209	OE1	59	6	35[C], 24[O],
GLN	209	CD	64	6	40[C], 24[O],
GLN	209	NE2	71	6	40[C], 31[O],
ILE	210	CG2	2	6	2[O],
Total = 88


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