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: GLC_B_4(1NSZ) / Model_33(1NSZ/B) = [3.6]	Download	455.10	29.59	MKITEKDFGQGYHLITLENKNKLALSISDLGARIVSLKSNDRELVLGFDTAEEYIEKDPYIGASIGRTAGRIENGRFSLNGKTYQLATDPKTGHNLHGGAPGFELKKWSYVILNGENEASVIFTTTSPDGEHGFPGTMDVEIRYTLTKDNIWRVTSRGTSDQDTLFNPTNHVYFNLTGDASQSIDQHELWLNSEAYAPLRTDSIPIGVKENAAGSAFDFQIPKKLASVFASDLDQKNLVDGIDHPFFLKETGLGKEAARLTSPDKRIQVDIATDASSVVIFTANFGTETPEMRNRKLAHHGGITFETQTAPGAERFSAFGSIHLKAGSVFETVTEFKIKTRKE
Complex: BGC_A_3(1NS4) / Model_9(1NS4/A) = [3.3]	Download	644.35	22.35	MKITEKDFGQGYHLITLENKNKLALSISDLGARIVSLKSNDRELVLGFDTAEEYIEKDPYIGASIGRTAGRIENGRFSLNGKTYQLATDPKTGHNLHGGAPGFELKKWSYVILNGENEASVIFTTTSPDGEHGFPGTMDVEIRYTLTKDNIWRVTSRGTSDQDTLFNPTNHVYFNLTGDASQSIDQHELWLNSEAYAPLRTDSIPIGVKENAAGSAFDFQIPKKLASVFASDLDQKNLVDGIDHPFFLKETGLGKEAARLTSPDKRIQVDIATDASSVVIFTANFGTETPEMRNRKLAHHGGITFETQTAPGAERFSAFGSIHLKAGSVFETVTEFKIKTRKE
Complex: GAL_A_3(1NS2) / Model_12(1NS2/A) = [3.3]	Download	430.92	20.27	MKITEKDFGQGYHLITLENKNKLALSISDLGARIVSLKSNDRELVLGFDTAEEYIEKDPYIGASIGRTAGRIENGRFSLNGKTYQLATDPKTGHNLHGGAPGFELKKWSYVILNGENEASVIFTTTSPDGEHGFPGTMDVEIRYTLTKDNIWRVTSRGTSDQDTLFNPTNHVYFNLTGDASQSIDQHELWLNSEAYAPLRTDSIPIGVKENAAGSAFDFQIPKKLASVFASDLDQKNLVDGIDHPFFLKETGLGKEAARLTSPDKRIQVDIATDASSVVIFTANFGTETPEMRNRKLAHHGGITFETQTAPGAERFSAFGSIHLKAGSVFETVTEFKIKTRKE
Complex: GLA_A_3(1NS0) / Model_8(1NS0/A) = [3.3]	Download	446.08	25.19	MKITEKDFGQGYHLITLENKNKLALSISDLGARIVSLKSNDRELVLGFDTAEEYIEKDPYIGASIGRTAGRIENGRFSLNGKTYQLATDPKTGHNLHGGAPGFELKKWSYVILNGENEASVIFTTTSPDGEHGFPGTMDVEIRYTLTKDNIWRVTSRGTSDQDTLFNPTNHVYFNLTGDASQSIDQHELWLNSEAYAPLRTDSIPIGVKENAAGSAFDFQIPKKLASVFASDLDQKNLVDGIDHPFFLKETGLGKEAARLTSPDKRIQVDIATDASSVVIFTANFGTETPEMRNRKLAHHGGITFETQTAPGAERFSAFGSIHLKAGSVFETVTEFKIKTRKE
Complex: FUC_A_3(1MMX) / Model_4(1MMX/A) = [3.2]	Download	503.97	25.47	MKITEKDFGQGYHLITLENKNKLALSISDLGARIVSLKSNDRELVLGFDTAEEYIEKDPYIGASIGRTAGRIENGRFSLNGKTYQLATDPKTGHNLHGGAPGFELKKWSYVILNGENEASVIFTTTSPDGEHGFPGTMDVEIRYTLTKDNIWRVTSRGTSDQDTLFNPTNHVYFNLTGDASQSIDQHELWLNSEAYAPLRTDSIPIGVKENAAGSAFDFQIPKKLASVFASDLDQKNLVDGIDHPFFLKETGLGKEAARLTSPDKRIQVDIATDASSVVIFTANFGTETPEMRNRKLAHHGGITFETQTAPGAERFSAFGSIHLKAGSVFETVTEFKIKTRKE
Consensus [pKd Mean = 3.34]	-	496 (s=78)	24 (s=3)	MKITEKDFGQGYHLITLENKNKLALSISDLGARIVSLKSNDRELVLGFDTAEEYIEKDPYIGASIGRTAGRIENGRFSLNGKTYQLATDPKTGHNLHGGAPGFELKKWSYVILNGENEASVIFTTTSPDGEHGFPGTMDVEIRYTLTKDNIWRVTSRGTSDQDTLFNPTNHVYFNLTGDASQSIDQHELWLNSEAYAPLRTDSIPIGVKENAAGSAFDFQIPKKLASVFASDLDQKNLVDGIDHPFFLKETGLGKEAARLTSPDKRIQVDIATDASSVVIFTANFGTETPEMRNRKLAHHGGITFETQTAPGAERFSAFGSIHLKAGSVFETVTEFKIKTRKE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	58	OD2	29	7	10[O], 19[C],
ASP	58	OD1	27	7	11[O], 16[C],
ASP	58	CG	18	7	11[C], 7[O],
PRO	59	CD	6	7	3[O], 3[C],
PRO	59	CG	4	7	1[C], 3[O],
TYR	60	CD2	49	7	27[C], 22[O],
TYR	60	CD1	64	7	24[O], 40[C],
TYR	60	CG	60	7	36[C], 24[O],
TYR	60	CE2	46	7	20[O], 26[C],
TYR	60	CE1	63	7	40[C], 23[O],
TYR	60	CZ	49	7	20[O], 29[C],
ILE	61	CD1	2	7	2[O],
ILE	61	CG1	7	7	3[C], 4[O],
ILE	65	CG2	19	7	10[O], 9[C],
ILE	65	CG1	17	7	7[C], 10[O],
ILE	65	CD1	42	7	22[C], 20[O],
ARG	71	CZ	78	7	38[O], 40[C],
ARG	71	CD	50	7	22[O], 28[C],
ARG	71	CG	58	7	29[O], 29[C],
ARG	71	NE	71	7	39[C], 32[O],
LYS	91	CE	17	7	3[C], 14[O],
LYS	91	CD	5	7	5[O],
LYS	91	NZ	40	7	18[O], 22[C],
LEU	96	CD2	78	7	38[O], 40[C],
LEU	96	CG	76	7	40[C], 36[O],
LEU	96	CD1	79	7	39[O], 40[C],
HIS	97	CD2	79	7	39[O], 40[C],
HIS	97	ND1	75	7	35[O], 40[C],
HIS	97	CG	73	7	40[C], 33[O],
HIS	97	NE2	79	7	40[C], 39[O],
HIS	97	CE1	79	7	40[C], 39[O],
THR	169	CG2	14	7	5[C], 9[O],
HIS	171	CD2	74	7	40[C], 34[O],
HIS	171	CG	62	7	36[C], 26[O],
HIS	171	ND1	63	7	26[O], 37[C],
HIS	171	NE2	78	7	38[O], 40[C],
HIS	171	CE1	73	7	36[O], 37[C],
TYR	173	CD2	28	7	14[O], 14[C],
TYR	173	CZ	65	7	40[C], 25[O],
TYR	173	CE1	43	7	25[C], 18[O],
TYR	173	CG	11	7	4[C], 7[O],
TYR	173	CE2	58	7	19[O], 39[C],
TYR	173	CD1	25	7	14[O], 11[C],
LEU	199	CG	3	7	3[O],
LEU	199	CD1	18	7	4[C], 14[O],
LEU	199	CD2	6	7	6[O],
VAL	239	CG2	8	7	1[C], 7[O],
VAL	239	CG1	7	7	7[O],
ASP	243	OD1	79	7	39[O], 40[C],
ASP	243	CG	76	7	40[C], 36[O],
ASP	243	OD2	79	7	39[O], 40[C],
PRO	245	CG	4	7	4[O],
PRO	245	CD	6	7	6[O],
VAL	279	CG1	54	7	27[C], 27[O],
VAL	279	CG2	24	7	13[O], 11[C],
PHE	281	CG	79	7	40[C], 39[O],
PHE	281	CE1	79	7	40[C], 39[O],
PHE	281	CD2	79	7	39[O], 40[C],
PHE	281	CE2	79	7	40[C], 39[O],
PHE	281	CZ	79	7	40[C], 39[O],
PHE	281	CD1	79	7	40[C], 39[O],
ASN	284	CG	15	7	8[O], 7[C],
ASN	284	ND2	28	7	14[C], 14[O],
PHE	285	CZ	67	7	30[O], 37[C],
PHE	285	CE1	38	7	26[C], 12[O],
PHE	285	CD1	16	7	10[C], 6[O],
PHE	285	CG	18	7	6[O], 12[C],
PHE	285	CE2	64	7	36[C], 28[O],
PHE	285	CD2	42	7	18[O], 24[C],
GLU	288	OE1	1	7	1[O],
THR	304	OG1	52	7	21[O], 31[C],
THR	304	CG2	62	7	37[C], 25[O],
GLU	306	CD	71	7	39[C], 32[O],
GLU	306	OE1	68	7	38[C], 30[O],
GLU	306	CG	45	7	24[C], 21[O],
GLU	306	OE2	77	7	37[O], 40[C],
GLN	308	OE1	21	7	7[C], 14[O],
GLN	308	CD	3	7	3[O],
PRO	311	CG	16	7	7[C], 9[O],
PRO	311	CD	2	7	2[O],
Total = 80


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