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: 41N_A_4(4XJP) / Model_39(4XJP/A) = [7.1]	Download	1274.35	25.14	MTDNFDLEHIWHPYTSMTQPLPTFKVKRAYGATIELDDGRTLIDGMSSWWCAIHGYNHPELNQAVTDQLQNMSHIMFGGLTHDPAIELGKILLKITPPSVDKIFYADSGSVAVEVALKMAVQFWTAQGQPQKTNFITTRSGYHGDTWNAMSVCDPVTGMHQIFGTSLPNRLFVAAPQTKFHEEWNQEDIAELEQAIQQNHENLAALIIEPIVQGAGGMRFYHPEYLRQAKALCEKYHLLLIFDEIATGFGRTGKLFAWEHAQVEPDIMCLGKGLTGGYMTLSATLTTKHVAETISRGEAGVFMHGPTFMANPLACAVALKSTQLLIEQDWQANVKRIEQQLSQYLMPLNQLDYVADVRVLGAIGVVELTFNVDMKTLQQQFVERGIWIRPFGKLVYVMPPYVITQQELSDLLEQLVEVVKTMQGAH
Complex: 2B1_B_6(4MQP) / Model_57(4MQP/B) = [6.5]	Download	1086.83	26.46	MTDNFDLEHIWHPYTSMTQPLPTFKVKRAYGATIELDDGRTLIDGMSSWWCAIHGYNHPELNQAVTDQLQNMSHIMFGGLTHDPAIELGKILLKITPPSVDKIFYADSGSVAVEVALKMAVQFWTAQGQPQKTNFITTRSGYHGDTWNAMSVCDPVTGMHQIFGTSLPNRLFVAAPQTKFHEEWNQEDIAELEQAIQQNHENLAALIIEPIVQGAGGMRFYHPEYLRQAKALCEKYHLLLIFDEIATGFGRTGKLFAWEHAQVEPDIMCLGKGLTGGYMTLSATLTTKHVAETISRGEAGVFMHGPTFMANPLACAVALKSTQLLIEQDWQANVKRIEQQLSQYLMPLNQLDYVADVRVLGAIGVVELTFNVDMKTLQQQFVERGIWIRPFGKLVYVMPPYVITQQELSDLLEQLVEVVKTMQGAH
Complex: 2B6_A_7(4MQQ) / Model_8(4MQQ/A) = [6.3]	Download	1336.32	24.41	MTDNFDLEHIWHPYTSMTQPLPTFKVKRAYGATIELDDGRTLIDGMSSWWCAIHGYNHPELNQAVTDQLQNMSHIMFGGLTHDPAIELGKILLKITPPSVDKIFYADSGSVAVEVALKMAVQFWTAQGQPQKTNFITTRSGYHGDTWNAMSVCDPVTGMHQIFGTSLPNRLFVAAPQTKFHEEWNQEDIAELEQAIQQNHENLAALIIEPIVQGAGGMRFYHPEYLRQAKALCEKYHLLLIFDEIATGFGRTGKLFAWEHAQVEPDIMCLGKGLTGGYMTLSATLTTKHVAETISRGEAGVFMHGPTFMANPLACAVALKSTQLLIEQDWQANVKRIEQQLSQYLMPLNQLDYVADVRVLGAIGVVELTFNVDMKTLQQQFVERGIWIRPFGKLVYVMPPYVITQQELSDLLEQLVEVVKTMQGAH
Complex: 2B9_A_3(4MQR) / Model_9(4MQR/A) = [6.1]	Download	1297.84	21.04	MTDNFDLEHIWHPYTSMTQPLPTFKVKRAYGATIELDDGRTLIDGMSSWWCAIHGYNHPELNQAVTDQLQNMSHIMFGGLTHDPAIELGKILLKITPPSVDKIFYADSGSVAVEVALKMAVQFWTAQGQPQKTNFITTRSGYHGDTWNAMSVCDPVTGMHQIFGTSLPNRLFVAAPQTKFHEEWNQEDIAELEQAIQQNHENLAALIIEPIVQGAGGMRFYHPEYLRQAKALCEKYHLLLIFDEIATGFGRTGKLFAWEHAQVEPDIMCLGKGLTGGYMTLSATLTTKHVAETISRGEAGVFMHGPTFMANPLACAVALKSTQLLIEQDWQANVKRIEQQLSQYLMPLNQLDYVADVRVLGAIGVVELTFNVDMKTLQQQFVERGIWIRPFGKLVYVMPPYVITQQELSDLLEQLVEVVKTMQGAH
Complex: SFG_A_4(3LV2) / Model_68(3LV2/A) = [5.8]	Download	1238.75	39.53	MTDNFDLEHIWHPYTSMTQPLPTFKVKRAYGATIELDDGRTLIDGMSSWWCAIHGYNHPELNQAVTDQLQNMSHIMFGGLTHDPAIELGKILLKITPPSVDKIFYADSGSVAVEVALKMAVQFWTAQGQPQKTNFITTRSGYHGDTWNAMSVCDPVTGMHQIFGTSLPNRLFVAAPQTKFHEEWNQEDIAELEQAIQQNHENLAALIIEPIVQGAGGMRFYHPEYLRQAKALCEKYHLLLIFDEIATGFGRTGKLFAWEHAQVEPDIMCLGKGLTGGYMTLSATLTTKHVAETISRGEAGVFMHGPTFMANPLACAVALKSTQLLIEQDWQANVKRIEQQLSQYLMPLNQLDYVADVRVLGAIGVVELTFNVDMKTLQQQFVERGIWIRPFGKLVYVMPPYVITQQELSDLLEQLVEVVKTMQGAH
Consensus [pKd Mean = 6.36]	-	1246 (s=86)	27 (s=6)	MTDNFDLEHIWHPYTSMTQPLPTFKVKRAYGATIELDDGRTLIDGMSSWWCAIHGYNHPELNQAVTDQLQNMSHIMFGGLTHDPAIELGKILLKITPPSVDKIFYADSGSVAVEVALKMAVQFWTAQGQPQKTNFITTRSGYHGDTWNAMSVCDPVTGMHQIFGTSLPNRLFVAAPQTKFHEEWNQEDIAELEQAIQQNHENLAALIIEPIVQGAGGMRFYHPEYLRQAKALCEKYHLLLIFDEIATGFGRTGKLFAWEHAQVEPDIMCLGKGLTGGYMTLSATLTTKHVAETISRGEAGVFMHGPTFMANPLACAVALKSTQLLIEQDWQANVKRIEQQLSQYLMPLNQLDYVADVRVLGAIGVVELTFNVDMKTLQQQFVERGIWIRPFGKLVYVMPPYVITQQELSDLLEQLVEVVKTMQGAH

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	12	ND1	1	6	1[O],
PRO	13	CD	21	6	3[O], 16[C], 2[N],
PRO	13	CG	37	6	28[C], 4[N], 5[O],
TYR	14	CD2	68	6	13[N], 50[C], 4[O], 1[S],
TYR	14	CD1	52	6	3[O], 39[C], 10[N],
TYR	14	CE1	64	6	41[C], 14[N], 8[O], 1[S],
TYR	14	CG	56	6	1[S], 4[O], 10[N], 41[C],
TYR	14	CE2	83	6	52[C], 18[N], 2[S], 11[O],
TYR	14	CZ	83	6	12[O], 2[S], 50[C], 18[N], 1[P],
THR	15	CG2	2	6	2[C],
MET	46	CG	5	6	3[C], 2[O],
MET	46	CE	14	6	1[S], 2[O], 2[N], 9[C],
MET	46	SD	4	6	2[C], 2[O],
TRP	49	NE1	74	6	16[N], 47[C], 2[S], 9[O],
TRP	49	CE3	75	6	45[C], 14[N], 1[P], 2[S], 13[O],
TRP	49	CD1	71	6	9[O], 2[S], 46[C], 14[N],
TRP	49	CZ3	68	6	12[N], 43[C], 1[S], 12[O],
TRP	49	CZ2	72	6	50[C], 12[N], 1[S], 9[O],
TRP	49	CG	72	6	8[O], 2[S], 48[C], 14[N],
TRP	49	CD2	76	6	2[S], 11[O], 49[C], 14[N],
TRP	49	CE2	74	6	9[O], 2[S], 16[N], 47[C],
TRP	50	CE2	63	6	2[S], 10[O], 40[C], 11[N],
TRP	50	CZ3	48	6	9[O], 2[S], 28[C], 9[N],
TRP	50	CZ2	57	6	10[O], 2[S], 34[C], 11[N],
TRP	50	CE3	47	6	9[N], 27[C], 2[S], 9[O],
TRP	50	CD2	55	6	2[S], 10[O], 32[C], 11[N],
TRP	50	CD1	61	6	39[C], 12[N], 2[S], 8[O],
TRP	50	CG	49	6	11[N], 27[C], 9[O], 2[S],
TRP	50	NE1	62	6	12[N], 39[C], 9[O], 2[S],
CYS	51	SG	13	6	1[N], 5[C], 7[O],
SER	108	OG	27	6	7[C], 4[P], 16[O],
SER	110	OG	63	6	4[P], 30[C], 12[N], 17[O],
VAL	111	CG2	9	6	3[P], 6[O],
VAL	113	CG2	46	6	8[O], 4[P], 30[C], 4[N],
VAL	113	CG1	20	6	16[C], 4[N],
SER	140	OG	2	6	1[O], 1[C],
TYR	142	CD1	101	6	2[S], 15[O], 17[N], 67[C],
TYR	142	CD2	117	6	4[P], 70[C], 19[N], 2[S], 22[O],
TYR	142	CE1	117	6	2[S], 20[O], 72[C], 19[N], 4[P],
TYR	142	CZ	125	6	2[S], 26[O], 74[C], 19[N], 4[P],
TYR	142	CE2	127	6	4[P], 75[C], 19[N], 27[O], 2[S],
TYR	142	CG	102	6	64[C], 18[N], 18[O], 2[S],
HIS	143	CD2	26	6	1[O], 21[C], 4[N],
HIS	143	CE1	26	6	4[N], 20[C], 2[O],
HIS	143	ND1	36	6	4[N], 28[C], 4[O],
HIS	143	CG	36	6	28[C], 4[N], 4[O],
HIS	143	NE2	17	6	13[C], 4[N],
ASP	145	OD1	83	6	19[O], 4[P], 48[C], 12[N],
ASP	145	OD2	80	6	17[O], 10[N], 49[C], 4[P],
ASP	145	CG	72	6	17[O], 12[N], 39[C], 4[P],
THR	146	OG1	8	6	4[C], 4[O],
THR	146	CG2	6	6	2[P], 4[O],
MET	150	CE	1	6	1[C],
MET	150	CG	4	6	3[C], 1[O],
CYS	153	SG	9	6	2[O], 7[C],
ASP	154	CG	5	6	3[C], 2[O],
ASP	154	OD1	3	6	1[C], 2[O],
ASP	154	OD2	6	6	2[O], 4[C],
PRO	155	CD	2	6	1[O], 1[C],
THR	157	CG2	11	6	3[O], 8[C],
THR	157	OG1	12	6	1[N], 8[C], 3[O],
MET	159	SD	19	6	1[O], 1[S], 3[N], 14[C],
MET	159	CE	33	6	2[O], 2[S], 21[C], 8[N],
MET	159	CG	10	6	2[O], 8[C],
HIS	160	CE1	4	6	3[C], 1[O],
HIS	160	NE2	4	6	3[C], 1[O],
HIS	160	CG	1	6	1[O],
HIS	160	CD2	4	6	3[C], 1[O],
HIS	160	ND1	1	6	1[O],
PHE	163	CE1	1	6	1[C],
GLU	209	CG	32	6	4[N], 24[C], 4[O],
GLU	209	OE2	45	6	4[O], 1[S], 9[N], 31[C],
GLU	209	OE1	30	6	1[S], 6[O], 19[C], 4[N],
GLU	209	CD	34	6	24[C], 5[N], 1[S], 4[O],
PRO	210	CD	4	6	4[C],
MET	218	CE	6	6	5[C], 1[S],
MET	218	SD	14	6	2[N], 7[C], 2[S], 3[O],
MET	218	CG	7	6	1[N], 5[C], 1[S],
ASP	243	OD1	47	6	32[C], 7[N], 8[O],
ASP	243	OD2	48	6	8[O], 8[N], 32[C],
ASP	243	CG	44	6	4[N], 32[C], 8[O],
ILE	245	CG1	61	6	8[N], 32[C], 4[P], 17[O],
ILE	245	CG2	79	6	4[P], 38[C], 12[N], 1[S], 24[O],
ILE	245	CD1	64	6	8[N], 32[C], 4[P], 20[O],
THR	247	OG1	5	6	5[C],
THR	247	CG2	7	6	5[C], 2[O],
CYS	269	SG	8	6	4[N], 4[C],
LYS	272	CD	94	6	2[S], 21[O], 52[C], 15[N], 4[P],
LYS	272	CE	110	6	4[P], 64[C], 15[N], 25[O], 2[S],
LYS	272	NZ	112	6	2[S], 25[O], 4[P], 17[N], 64[C],
LYS	272	CG	90	6	4[P], 46[C], 14[N], 1[S], 25[O],
THR	280	CG2	15	6	4[P], 11[O],
THR	280	OG1	7	6	2[P], 5[O],
SER	282	OG	15	6	12[O], 3[P],
ASN	371	ND2	5	6	2[C], 3[N],
ASN	371	OD1	5	6	2[C], 3[N],
ASN	371	CG	6	6	3[N], 3[C],
VAL	372	CG2	5	6	3[N], 2[C],
VAL	372	CG1	6	6	3[C], 3[N],
ASP	373	CG	2	6	1[C], 1[N],
ASP	373	OD2	1	6	1[N],
ASP	373	OD1	2	6	1[N], 1[C],
MET	374	SD	17	6	3[O], 5[N], 9[C],
MET	374	CE	17	6	3[O], 5[N], 9[C],
MET	374	CG	15	6	5[N], 8[C], 2[O],
LYS	375	CG	1	6	1[N],
LEU	377	CG	4	6	2[C], 2[N],
LEU	377	CD1	8	6	4[N], 4[C],
GLN	378	CG	2	6	1[N], 1[C],
GLN	378	NE2	10	6	1[O], 3[N], 6[C],
GLN	378	OE1	1	6	1[N],
GLN	378	CD	5	6	1[O], 2[N], 2[C],
TRP	387	CE2	2	6	2[O],
TRP	387	NE1	2	6	2[O],
TRP	387	CZ2	3	6	2[O], 1[C],
ARG	389	CG	36	6	1[S], 4[O], 6[N], 25[C],
ARG	389	CD	27	6	4[O], 18[C], 5[N],
ARG	389	NE	27	6	4[N], 19[C], 4[O],
ARG	389	CZ	20	6	12[C], 4[N], 4[O],
PRO	390	CD	13	6	3[O], 3[N], 7[C],
PRO	390	CG	10	6	3[N], 6[C], 1[O],
PHE	391	CE1	50	6	4[O], 2[S], 38[C], 6[N],
PHE	391	CZ	53	6	7[N], 37[C], 2[S], 7[O],
PHE	391	CG	56	6	2[S], 5[O], 11[N], 38[C],
PHE	391	CD1	54	6	5[O], 2[S], 39[C], 8[N],
PHE	391	CE2	54	6	2[S], 9[O], 7[N], 36[C],
PHE	391	CD2	56	6	2[S], 5[O], 39[C], 10[N],
LEU	394	CD1	3	6	2[C], 1[N],
TYR	396	CD2	7	6	1[S], 1[N], 5[C],
TYR	396	CD1	11	6	1[O], 9[C], 1[N],
TYR	396	CE1	27	6	3[O], 1[S], 19[C], 4[N],
TYR	396	CE2	26	6	3[N], 17[C], 2[S], 4[O],
TYR	396	CZ	37	6	6[O], 2[S], 26[C], 3[N],
TYR	396	CG	6	6	1[N], 5[C],
MET	398	SD	9	6	5[C], 1[N], 3[O],
MET	398	CG	4	6	4[C],
MET	398	CE	18	6	11[C], 3[N], 1[S], 3[O],
Total = 137


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