Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C7_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 C7_S1
Complex: 78X_A_2(5TA2) / Model_145(5TA2/A) = [7.4]	Download	1451.17	20.25	MKKNKVILSISLAAALLFAAGCSANNTTSSSSSTESSKSTSTAESTTASSVDLNALELPQLTKDVAENEDLVEMVTNKGTIKIKLFPEYAPKAVENFMTHAKDGYYNGLTFHRVIKDFMIQGGDPKGDGTGGESIWGEGFETEINNHLYNIRGALSMARSQDPNSNGSQFFIVQNTDDMHDGLLKDDYPQAIIDAYKNGGYPSLDGHYTVFGQVIEGMDVVDAIANIETDSSDKPKEEVKIDKINILQEAKQK
Complex: 7I6_X_2(4J5C) / Model_113(4J5C/X) = [7.4]	Download	1121.27	10.70	MKKNKVILSISLAAALLFAAGCSANNTTSSSSSTESSKSTSTAESTTASSVDLNALELPQLTKDVAENEDLVEMVTNKGTIKIKLFPEYAPKAVENFMTHAKDGYYNGLTFHRVIKDFMIQGGDPKGDGTGGESIWGEGFETEINNHLYNIRGALSMARSQDPNSNGSQFFIVQNTDDMHDGLLKDDYPQAIIDAYKNGGYPSLDGHYTVFGQVIEGMDVVDAIANIETDSSDKPKEEVKIDKINILQEAKQK
Complex: 78R_A_2(5T9Z) / Model_146(5T9Z/A) = [7.1]	Download	683.56	20.25	MKKNKVILSISLAAALLFAAGCSANNTTSSSSSTESSKSTSTAESTTASSVDLNALELPQLTKDVAENEDLVEMVTNKGTIKIKLFPEYAPKAVENFMTHAKDGYYNGLTFHRVIKDFMIQGGDPKGDGTGGESIWGEGFETEINNHLYNIRGALSMARSQDPNSNGSQFFIVQNTDDMHDGLLKDDYPQAIIDAYKNGGYPSLDGHYTVFGQVIEGMDVVDAIANIETDSSDKPKEEVKIDKINILQEAKQK
Complex: 67Z_X_2(4J5A) / Model_115(4J5A/X) = [7.0]	Download	1139.45	17.04	MKKNKVILSISLAAALLFAAGCSANNTTSSSSSTESSKSTSTAESTTASSVDLNALELPQLTKDVAENEDLVEMVTNKGTIKIKLFPEYAPKAVENFMTHAKDGYYNGLTFHRVIKDFMIQGGDPKGDGTGGESIWGEGFETEINNHLYNIRGALSMARSQDPNSNGSQFFIVQNTDDMHDGLLKDDYPQAIIDAYKNGGYPSLDGHYTVFGQVIEGMDVVDAIANIETDSSDKPKEEVKIDKINILQEAKQK
Complex: 838_A_2(5TA4) / Model_118(5TA4/A) = [6.9]	Download	1235.87	19.90	MKKNKVILSISLAAALLFAAGCSANNTTSSSSSTESSKSTSTAESTTASSVDLNALELPQLTKDVAENEDLVEMVTNKGTIKIKLFPEYAPKAVENFMTHAKDGYYNGLTFHRVIKDFMIQGGDPKGDGTGGESIWGEGFETEINNHLYNIRGALSMARSQDPNSNGSQFFIVQNTDDMHDGLLKDDYPQAIIDAYKNGGYPSLDGHYTVFGQVIEGMDVVDAIANIETDSSDKPKEEVKIDKINILQEAKQK
Consensus [pKd Mean = 7.16]	-	1126 (s=250)	17 (s=3)	MKKNKVILSISLAAALLFAAGCSANNTTSSSSSTESSKSTSTAESTTASSVDLNALELPQLTKDVAENEDLVEMVTNKGTIKIKLFPEYAPKAVENFMTHAKDGYYNGLTFHRVIKDFMIQGGDPKGDGTGGESIWGEGFETEINNHLYNIRGALSMARSQDPNSNGSQFFIVQNTDDMHDGLLKDDYPQAIIDAYKNGGYPSLDGHYTVFGQVIEGMDVVDAIANIETDSSDKPKEEVKIDKINILQEAKQK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	112	NE2	195	15	130[C], 37[N], 28[O],
HIS	112	CG	21	15	5[C], 1[N], 15[O],
HIS	112	ND1	36	15	20[C], 14[O], 2[N],
HIS	112	CD2	90	15	56[C], 19[O], 15[N],
HIS	112	CE1	141	15	29[N], 20[O], 92[C],
ARG	113	NE	280	15	39[N], 43[O], 3[S], 195[C],
ARG	113	CD	258	15	180[C], 2[S], 41[O], 35[N],
ARG	113	CZ	320	15	40[N], 50[O], 4[S], 226[C],
ARG	113	CG	181	15	131[C], 2[S], 30[O], 18[N],
ILE	115	CG2	38	15	27[C], 2[S], 9[O],
ILE	115	CG1	81	15	2[S], 67[C], 3[N], 9[O],
ILE	115	CD1	121	15	14[O], 12[N], 2[S], 93[C],
PHE	118	CD1	108	15	8[N], 15[O], 83[C], 2[S],
PHE	118	CE2	167	15	13[N], 19[O], 2[S], 133[C],
PHE	118	CE1	129	15	16[O], 13[N], 2[S], 98[C],
PHE	118	CZ	168	15	26[O], 13[N], 127[C], 2[S],
PHE	118	CD2	132	15	101[C], 2[S], 16[O], 13[N],
PHE	118	CG	112	15	9[N], 14[O], 2[S], 87[C],
MET	119	SD	169	15	2[S], 117[C], 37[O], 13[N],
MET	119	CE	170	15	14[N], 36[O], 118[C], 2[S],
MET	119	CG	140	15	102[C], 2[S], 13[N], 23[O],
GLN	121	OE1	323	15	2[S], 237[C], 40[N], 44[O],
GLN	121	CG	239	15	36[N], 42[O], 159[C], 2[S],
GLN	121	CD	317	15	40[N], 45[O], 230[C], 2[S],
GLN	121	NE2	349	15	251[C], 2[S], 47[N], 49[O],
ASP	124	OD1	21	15	21[C],
ASP	124	OD2	77	15	3[O], 2[N], 72[C],
ASP	124	CG	63	15	2[N], 61[C],
LYS	126	NZ	2	15	2[C],
LYS	126	CE	1	15	1[C],
LYS	126	CG	4	15	3[C], 1[O],
ASP	128	OD2	4	15	3[C], 1[O],
ASP	128	CG	5	15	3[C], 2[O],
ASP	128	OD1	19	15	13[C], 4[O], 2[N],
THR	130	OG1	71	15	4[O], 6[N], 60[C],
THR	130	CG2	111	15	12[N], 11[O], 87[C],
GLU	138	CG	12	15	8[C], 3[N], 1[O],
GLU	138	OE1	14	15	10[C], 3[N], 1[O],
GLU	138	OE2	3	15	1[N], 2[C],
GLU	138	CD	9	15	6[C], 1[O], 2[N],
PHE	140	CE1	7	15	7[N],
PHE	140	CD1	8	15	1[O], 7[N],
TYR	149	CD2	4	15	4[C],
TYR	149	CE1	5	15	1[O], 4[C],
TYR	149	CZ	11	15	10[C], 1[O],
TYR	149	CE2	11	15	11[C],
ASN	150	ND2	1	15	1[C],
ASN	150	OD1	1	15	1[C],
SER	156	OG	36	15	9[O], 27[C],
MET	157	CG	1	15	1[N],
MET	157	SD	2	15	1[N], 1[C],
MET	157	CE	33	15	24[C], 9[N],
ARG	159	NE	98	15	67[C], 18[O], 13[N],
ARG	159	CD	168	15	29[N], 25[O], 1[S], 113[C],
ARG	159	CZ	66	15	17[O], 12[N], 37[C],
ARG	159	CG	261	15	43[N], 37[O], 2[S], 179[C],
SER	160	OG	210	15	1[S], 147[C], 40[N], 21[O],
ASP	162	CG	21	15	3[N], 5[O], 13[C],
ASP	162	OD1	66	15	12[N], 5[O], 49[C],
ASP	162	OD2	13	15	6[C], 3[N], 4[O],
PRO	163	CD	1	15	1[C],
SER	165	OG	163	15	109[C], 36[N], 18[O],
ASN	166	ND2	7	15	7[N],
ASN	166	CG	37	15	26[C], 1[O], 10[N],
ASN	166	OD1	38	15	28[C], 10[N],
SER	168	OG	48	15	10[N], 38[C],
GLN	169	CG	182	15	117[C], 28[O], 37[N],
GLN	169	OE1	273	15	182[C], 50[N], 41[O],
GLN	169	CD	234	15	36[O], 43[N], 155[C],
GLN	169	NE2	231	15	36[O], 39[N], 155[C],
PHE	171	CE2	115	15	79[C], 23[O], 13[N],
PHE	171	CD1	170	15	109[C], 27[N], 34[O],
PHE	171	CZ	131	15	97[C], 21[O], 13[N],
PHE	171	CE1	155	15	102[C], 27[N], 26[O],
PHE	171	CG	126	15	87[C], 13[N], 26[O],
PHE	171	CD2	110	15	13[N], 24[O], 73[C],
VAL	173	CG1	9	15	9[C],
VAL	173	CG2	10	15	10[C],
ASP	177	OD2	8	15	8[C],
ASP	177	OD1	3	15	3[C],
ASP	177	CG	7	15	7[C],
ASP	186	OD2	29	15	1[O], 28[C],
ASP	186	OD1	10	15	10[C],
ASP	186	CG	14	15	14[C],
TYR	188	CD2	1	15	1[C],
TYR	188	CG	1	15	1[C],
TYR	188	CD1	1	15	1[C],
LEU	204	CD2	165	15	13[N], 28[O], 4[S], 120[C],
LEU	204	CD1	147	15	29[O], 13[N], 2[S], 103[C],
LEU	204	CG	125	15	24[O], 12[N], 89[C],
HIS	207	NE2	3	15	2[O], 1[C],
HIS	207	CE1	3	15	1[C], 2[O],
HIS	207	CD2	5	15	3[C], 2[O],
HIS	207	CG	9	15	2[O], 7[C],
HIS	207	ND1	6	15	4[C], 2[O],
TYR	208	CE1	193	15	27[N], 28[O], 135[C], 3[S],
TYR	208	CG	155	15	106[C], 1[S], 21[O], 27[N],
TYR	208	CE2	278	15	192[C], 4[S], 36[N], 46[O],
TYR	208	CD2	222	15	2[S], 155[C], 30[O], 35[N],
TYR	208	CD1	167	15	21[O], 27[N], 2[S], 117[C],
TYR	208	CZ	247	15	36[N], 48[O], 4[S], 159[C],
SER	232	OG	6	15	2[S], 3[C], 1[O],
Total = 102


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