Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: DG2_A_3(3FDZ) / Model_33(3FDZ/A) = [3.9]	Download	895.20	5.76	MILEYSDQLWVPQIKSWRLNERHYGKLQGLNKKETAEKYGDEQVHIWRRSYDTLPPLMEETDEGSAANDRRYAMLDKRDIPGGENLKVTLERALPFWQDEIAPALLDNKTVLVAAHGNSLRALAKHIEGISDEDIMDLEIPTGQPLVYELNDDLTVAKKYYL
Complex: 3PG_B_9(3GP5) / Model_29(3GP5/B) = [3.7]	Download	839.77	-2.14	MILEYSDQLWVPQIKSWRLNERHYGKLQGLNKKETAEKYGDEQVHIWRRSYDTLPPLMEETDEGSAANDRRYAMLDKRDIPGGENLKVTLERALPFWQDEIAPALLDNKTVLVAAHGNSLRALAKHIEGISDEDIMDLEIPTGQPLVYELNDDLTVAKKYYL
Complex: VO3_A_2(1E59) / Model_12(1E59/A) = [3.4]	Download	1006.64	7.00	MILEYSDQLWVPQIKSWRLNERHYGKLQGLNKKETAEKYGDEQVHIWRRSYDTLPPLMEETDEGSAANDRRYAMLDKRDIPGGENLKVTLERALPFWQDEIAPALLDNKTVLVAAHGNSLRALAKHIEGISDEDIMDLEIPTGQPLVYELNDDLTVAKKYYL
Complex: TLA_C_7(5UM0) / Model_86(5UM0/C) = [3.3]	Download	1073.62	7.69	MILEYSDQLWVPQIKSWRLNERHYGKLQGLNKKETAEKYGDEQVHIWRRSYDTLPPLMEETDEGSAANDRRYAMLDKRDIPGGENLKVTLERALPFWQDEIAPALLDNKTVLVAAHGNSLRALAKHIEGISDEDIMDLEIPTGQPLVYELNDDLTVAKKYYL
Complex: CIT_A_4(1YFK) / Model_19(1YFK/A) = [3.2]	Download	834.90	7.43	MILEYSDQLWVPQIKSWRLNERHYGKLQGLNKKETAEKYGDEQVHIWRRSYDTLPPLMEETDEGSAANDRRYAMLDKRDIPGGENLKVTLERALPFWQDEIAPALLDNKTVLVAAHGNSLRALAKHIEGISDEDIMDLEIPTGQPLVYELNDDLTVAKKYYL
Consensus [pKd Mean = 3.50]	-	930 (s=94)	5 (s=3)	MILEYSDQLWVPQIKSWRLNERHYGKLQGLNKKETAEKYGDEQVHIWRRSYDTLPPLMEETDEGSAANDRRYAMLDKRDIPGGENLKVTLERALPFWQDEIAPALLDNKTVLVAAHGNSLRALAKHIEGISDEDIMDLEIPTGQPLVYELNDDLTVAKKYYL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	21	CG	58	5	16[C], 36[O], 3[V], 3[P],
GLU	21	CD	64	5	41[O], 4[V], 16[C], 3[P],
GLU	21	OE2	64	5	3[P], 16[C], 4[V], 41[O],
GLU	21	OE1	60	5	3[P], 37[O], 4[V], 16[C],
ARG	22	CG	21	5	6[C], 2[V], 13[O],
ARG	22	CZ	43	5	26[O], 2[V], 13[C], 2[P],
ARG	22	NE	45	5	11[C], 2[V], 30[O], 2[P],
ARG	22	CD	33	5	10[C], 2[V], 19[O], 2[P],
TYR	24	CE1	51	5	16[C], 2[V], 31[O], 2[P],
TYR	24	CD1	48	5	2[P], 16[C], 28[O], 2[V],
TYR	24	CD2	55	5	34[O], 3[V], 15[C], 3[P],
TYR	24	CG	50	5	2[P], 16[C], 30[O], 2[V],
TYR	24	CE2	61	5	16[C], 4[V], 38[O], 3[P],
TYR	24	CZ	56	5	2[P], 16[C], 3[V], 35[O],
GLN	28	CD	4	5	4[O],
GLN	28	CG	11	5	9[O], 2[C],
GLN	28	NE2	2	5	2[O],
GLN	28	OE1	3	5	2[O], 1[C],
LYS	32	NZ	65	5	3[P], 42[O], 4[V], 16[C],
LYS	32	CE	63	5	4[V], 41[O], 16[C], 2[P],
LYS	32	CG	42	5	2[P], 2[V], 24[O], 14[C],
LYS	32	CD	57	5	4[V], 35[O], 16[C], 2[P],
VAL	44	CG1	5	5	5[O],
ARG	48	CZ	37	5	3[V], 23[O], 9[C], 2[P],
ARG	48	CG	35	5	2[P], 22[O], 2[V], 9[C],
ARG	48	CD	36	5	2[V], 24[O], 8[C], 2[P],
ARG	48	NE	48	5	2[P], 15[C], 3[V], 28[O],
ARG	49	CZ	24	5	3[V], 15[O], 4[C], 2[P],
ARG	49	NE	22	5	2[C], 2[V], 16[O], 2[P],
ARG	49	CG	15	5	2[V], 11[O], 2[P],
ARG	49	CD	17	5	2[V], 13[O], 2[P],
LEU	86	CD1	1	5	1[O],
HIS	116	CG	20	5	1[P], 6[C], 13[O],
HIS	116	CE1	13	5	3[C], 9[O], 1[P],
HIS	116	ND1	28	5	2[V], 17[O], 8[C], 1[P],
HIS	116	NE2	6	5	1[P], 5[O],
HIS	116	CD2	6	5	5[O], 1[P],
ASN	118	OD1	53	5	15[C], 32[O], 3[V], 3[P],
ASN	118	ND2	64	5	41[O], 4[V], 16[C], 3[P],
ASN	118	CG	59	5	3[V], 37[O], 16[C], 3[P],
SER	119	OG	5	5	4[O], 1[P],
LEU	120	CD1	1	5	1[O],
LEU	120	CG	1	5	1[O],
ARG	121	CD	14	5	1[C], 9[O], 2[V], 2[P],
ARG	121	NE	11	5	2[P], 8[O], 1[V],
ARG	121	CG	5	5	5[O],
ARG	121	CZ	13	5	1[V], 10[O], 2[P],
GLU	139	CG	10	5	1[V], 7[O], 2[P],
GLU	139	CD	13	5	2[P], 2[V], 9[O],
GLU	139	OE2	17	5	12[O], 3[V], 2[P],
GLU	139	OE1	7	5	6[O], 1[V],
ILE	140	CG2	1	5	1[O],
THR	142	OG1	6	5	1[P], 5[O],
THR	142	CG2	11	5	1[P], 8[O], 2[V],
Total = 54


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