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: FUC_A_3(1MMX) / Model_4(1MMX/A) = [3.6]	Download	358.22	28.17	MYTGISANERKEGARNMEINEQNFGENYHLITITNQNGTSLSVSDLGARVVHFQTIIDNEKRELILGFDEAKEYLEKDPYIGASIGRMAGRITNGTFKLDDETFEVKTDPDTGHCLHGGAPSFEAKQWHYTVINGENEASVIFYQTSPDMENGFPGTLDVEVRYTLTNDDTWRVTVQGISDRKTVFNPTNHVYFNLTGDPAQSIDEHILWLNSRLFATLNKDTTPTGEVVSVSGTAFDFQRPKKLGEVFASDFRQSMIVGGIDHPFLLKKQSGLLNAAELTSPDEKVSIQVKTDASGIVIFTANFGEDGPEMRGNKLVNHGGITFETQELPGAERLESFGDVTLEPNQVREFVTEYKINIKK
Complex: GLC_B_4(1NSZ) / Model_35(1NSZ/B) = [3.6]	Download	502.55	32.06	MYTGISANERKEGARNMEINEQNFGENYHLITITNQNGTSLSVSDLGARVVHFQTIIDNEKRELILGFDEAKEYLEKDPYIGASIGRMAGRITNGTFKLDDETFEVKTDPDTGHCLHGGAPSFEAKQWHYTVINGENEASVIFYQTSPDMENGFPGTLDVEVRYTLTNDDTWRVTVQGISDRKTVFNPTNHVYFNLTGDPAQSIDEHILWLNSRLFATLNKDTTPTGEVVSVSGTAFDFQRPKKLGEVFASDFRQSMIVGGIDHPFLLKKQSGLLNAAELTSPDEKVSIQVKTDASGIVIFTANFGEDGPEMRGNKLVNHGGITFETQELPGAERLESFGDVTLEPNQVREFVTEYKINIKK
Complex: ARB_A_3(1MMZ) / Model_6(1MMZ/A) = [3.6]	Download	373.28	29.00	MYTGISANERKEGARNMEINEQNFGENYHLITITNQNGTSLSVSDLGARVVHFQTIIDNEKRELILGFDEAKEYLEKDPYIGASIGRMAGRITNGTFKLDDETFEVKTDPDTGHCLHGGAPSFEAKQWHYTVINGENEASVIFYQTSPDMENGFPGTLDVEVRYTLTNDDTWRVTVQGISDRKTVFNPTNHVYFNLTGDPAQSIDEHILWLNSRLFATLNKDTTPTGEVVSVSGTAFDFQRPKKLGEVFASDFRQSMIVGGIDHPFLLKKQSGLLNAAELTSPDEKVSIQVKTDASGIVIFTANFGEDGPEMRGNKLVNHGGITFETQELPGAERLESFGDVTLEPNQVREFVTEYKINIKK
Complex: BGC_A_3(1NS4) / Model_9(1NS4/A) = [3.6]	Download	675.62	25.22	MYTGISANERKEGARNMEINEQNFGENYHLITITNQNGTSLSVSDLGARVVHFQTIIDNEKRELILGFDEAKEYLEKDPYIGASIGRMAGRITNGTFKLDDETFEVKTDPDTGHCLHGGAPSFEAKQWHYTVINGENEASVIFYQTSPDMENGFPGTLDVEVRYTLTNDDTWRVTVQGISDRKTVFNPTNHVYFNLTGDPAQSIDEHILWLNSRLFATLNKDTTPTGEVVSVSGTAFDFQRPKKLGEVFASDFRQSMIVGGIDHPFLLKKQSGLLNAAELTSPDEKVSIQVKTDASGIVIFTANFGEDGPEMRGNKLVNHGGITFETQELPGAERLESFGDVTLEPNQVREFVTEYKINIKK
Complex: GAL_B_4(1NS2) / Model_32(1NS2/B) = [3.5]	Download	526.82	28.06	MYTGISANERKEGARNMEINEQNFGENYHLITITNQNGTSLSVSDLGARVVHFQTIIDNEKRELILGFDEAKEYLEKDPYIGASIGRMAGRITNGTFKLDDETFEVKTDPDTGHCLHGGAPSFEAKQWHYTVINGENEASVIFYQTSPDMENGFPGTLDVEVRYTLTNDDTWRVTVQGISDRKTVFNPTNHVYFNLTGDPAQSIDEHILWLNSRLFATLNKDTTPTGEVVSVSGTAFDFQRPKKLGEVFASDFRQSMIVGGIDHPFLLKKQSGLLNAAELTSPDEKVSIQVKTDASGIVIFTANFGEDGPEMRGNKLVNHGGITFETQELPGAERLESFGDVTLEPNQVREFVTEYKINIKK
Consensus [pKd Mean = 3.58]	-	487 (s=115)	28 (s=2)	MYTGISANERKEGARNMEINEQNFGENYHLITITNQNGTSLSVSDLGARVVHFQTIIDNEKRELILGFDEAKEYLEKDPYIGASIGRMAGRITNGTFKLDDETFEVKTDPDTGHCLHGGAPSFEAKQWHYTVINGENEASVIFYQTSPDMENGFPGTLDVEVRYTLTNDDTWRVTVQGISDRKTVFNPTNHVYFNLTGDPAQSIDEHILWLNSRLFATLNKDTTPTGEVVSVSGTAFDFQRPKKLGEVFASDFRQSMIVGGIDHPFLLKKQSGLLNAAELTSPDEKVSIQVKTDASGIVIFTANFGEDGPEMRGNKLVNHGGITFETQELPGAERLESFGDVTLEPNQVREFVTEYKINIKK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	78	CG	18	7	11[C], 7[O],
ASP	78	OD2	32	7	13[O], 19[C],
ASP	78	OD1	28	7	15[C], 13[O],
PRO	79	CG	3	7	3[O],
PRO	79	CD	5	7	3[O], 2[C],
TYR	80	CD1	64	7	24[O], 40[C],
TYR	80	CG	60	7	35[C], 25[O],
TYR	80	CD2	49	7	27[C], 22[O],
TYR	80	CZ	51	7	31[C], 20[O],
TYR	80	CE2	46	7	26[C], 20[O],
TYR	80	CE1	62	7	39[C], 23[O],
ILE	81	CG1	6	7	4[O], 2[C],
ILE	85	CG1	16	7	7[C], 9[O],
ILE	85	CG2	19	7	9[O], 10[C],
ILE	85	CD1	41	7	22[C], 19[O],
ARG	91	CD	51	7	28[C], 23[O],
ARG	91	CG	58	7	29[O], 29[C],
ARG	91	CZ	78	7	40[C], 38[O],
ARG	91	NE	72	7	33[O], 39[C],
ASP	111	CG	6	7	1[C], 5[O],
ASP	111	OD2	25	7	15[C], 10[O],
ASP	111	OD1	4	7	4[O],
LEU	116	CD1	79	7	40[C], 39[O],
LEU	116	CG	76	7	36[O], 40[C],
LEU	116	CD2	78	7	40[C], 38[O],
HIS	117	ND1	76	7	36[O], 40[C],
HIS	117	CG	73	7	40[C], 33[O],
HIS	117	NE2	79	7	40[C], 39[O],
HIS	117	CD2	79	7	40[C], 39[O],
HIS	117	CE1	79	7	39[O], 40[C],
THR	189	CG2	14	7	9[O], 5[C],
HIS	191	ND1	64	7	27[O], 37[C],
HIS	191	CG	62	7	36[C], 26[O],
HIS	191	CE1	73	7	37[C], 36[O],
HIS	191	CD2	74	7	34[O], 40[C],
HIS	191	NE2	78	7	40[C], 38[O],
TYR	193	CG	11	7	4[C], 7[O],
TYR	193	CD1	24	7	13[O], 11[C],
TYR	193	CD2	26	7	13[O], 13[C],
TYR	193	CZ	65	7	40[C], 25[O],
TYR	193	CE1	43	7	18[O], 25[C],
TYR	193	CE2	59	7	20[O], 39[C],
LEU	219	CD2	6	7	6[O],
LEU	219	CG	4	7	4[O],
LEU	219	CD1	19	7	5[C], 14[O],
PRO	225	CG	38	7	17[C], 21[O],
PRO	225	CD	7	7	7[O],
VAL	259	CG1	7	7	7[O],
VAL	259	CG2	6	7	6[O],
ASP	263	OD1	79	7	40[C], 39[O],
ASP	263	CG	78	7	38[O], 40[C],
ASP	263	OD2	79	7	40[C], 39[O],
PRO	265	CG	3	7	3[O],
PRO	265	CD	6	7	6[O],
VAL	299	CG1	58	7	27[O], 31[C],
VAL	299	CG2	24	7	13[O], 11[C],
PHE	301	CE2	79	7	40[C], 39[O],
PHE	301	CZ	79	7	39[O], 40[C],
PHE	301	CE1	79	7	39[O], 40[C],
PHE	301	CD2	79	7	40[C], 39[O],
PHE	301	CG	79	7	40[C], 39[O],
PHE	301	CD1	79	7	40[C], 39[O],
ASN	304	CG	15	7	7[C], 8[O],
ASN	304	ND2	29	7	14[C], 15[O],
PHE	305	CD1	13	7	6[O], 7[C],
PHE	305	CE2	62	7	28[O], 34[C],
PHE	305	CG	14	7	8[C], 6[O],
PHE	305	CZ	69	7	31[O], 38[C],
PHE	305	CE1	38	7	11[O], 27[C],
PHE	305	CD2	42	7	24[C], 18[O],
THR	324	OG1	53	7	21[O], 32[C],
THR	324	CG2	62	7	25[O], 37[C],
GLU	326	CD	72	7	33[O], 39[C],
GLU	326	OE1	70	7	32[O], 38[C],
GLU	326	OE2	77	7	37[O], 40[C],
GLU	326	CG	46	7	25[C], 21[O],
GLN	328	CD	2	7	2[O],
GLN	328	OE1	21	7	14[O], 7[C],
PRO	331	CG	16	7	8[O], 8[C],
PRO	331	CD	4	7	4[O],
Total = 80


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