Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: BG6_A_3(4F66) / Model_4(4F66/A) = [5.6]	Download	495.12	36.71	MTIFPDDFLWGGAVAANQVEGAYNEDGKGLSVQDVLPKGGLGEATENPTEDNLKLIGIDFYHKYKEDISLFSEMGFNVFRTSIAWSRIFPKGDEEEPNEAGLKYYDELFDELHAHGIEPLVTLSHYETPLYLARKYHGWIDRRMIHFYEKFARTVLERYKDKVKYWLTFNEVNSVLELPFTSGGIDIPKENLSKQELYQAIHHELVASSLVTKIAREINSEFKVGCMVLAMPAYPMTPNPKDVWATHEYENLNYLFSDVHVRGYYPNYAKRYFKEHDINIEFAAEDAELLKNYTVDFLSFSYYMSVTQSALPTQYNSGEGNIIGGLVNPYLESSEWGWQIDPIGLRIILNRYYDRYQIPLFIVENGLGAKDQLIKDEFNNLTVQDDYRIQYMKEHLLQVAEALQDGVEIMGYTSWGCIDCVSMSTAQLSKRYGLIYVDRNDDGNGTFNRYKKMSFTWYKGVIESNGESLFK
Complex: 6GB_A_3(4GPN) / Model_6(4GPN/A) = [4.9]	Download	859.36	29.11	MTIFPDDFLWGGAVAANQVEGAYNEDGKGLSVQDVLPKGGLGEATENPTEDNLKLIGIDFYHKYKEDISLFSEMGFNVFRTSIAWSRIFPKGDEEEPNEAGLKYYDELFDELHAHGIEPLVTLSHYETPLYLARKYHGWIDRRMIHFYEKFARTVLERYKDKVKYWLTFNEVNSVLELPFTSGGIDIPKENLSKQELYQAIHHELVASSLVTKIAREINSEFKVGCMVLAMPAYPMTPNPKDVWATHEYENLNYLFSDVHVRGYYPNYAKRYFKEHDINIEFAAEDAELLKNYTVDFLSFSYYMSVTQSALPTQYNSGEGNIIGGLVNPYLESSEWGWQIDPIGLRIILNRYYDRYQIPLFIVENGLGAKDQLIKDEFNNLTVQDDYRIQYMKEHLLQVAEALQDGVEIMGYTSWGCIDCVSMSTAQLSKRYGLIYVDRNDDGNGTFNRYKKMSFTWYKGVIESNGESLFK
Complex: P53_A_2(4F79) / Model_5(4F79/A) = [4.8]	Download	657.17	35.58	MTIFPDDFLWGGAVAANQVEGAYNEDGKGLSVQDVLPKGGLGEATENPTEDNLKLIGIDFYHKYKEDISLFSEMGFNVFRTSIAWSRIFPKGDEEEPNEAGLKYYDELFDELHAHGIEPLVTLSHYETPLYLARKYHGWIDRRMIHFYEKFARTVLERYKDKVKYWLTFNEVNSVLELPFTSGGIDIPKENLSKQELYQAIHHELVASSLVTKIAREINSEFKVGCMVLAMPAYPMTPNPKDVWATHEYENLNYLFSDVHVRGYYPNYAKRYFKEHDINIEFAAEDAELLKNYTVDFLSFSYYMSVTQSALPTQYNSGEGNIIGGLVNPYLESSEWGWQIDPIGLRIILNRYYDRYQIPLFIVENGLGAKDQLIKDEFNNLTVQDDYRIQYMKEHLLQVAEALQDGVEIMGYTSWGCIDCVSMSTAQLSKRYGLIYVDRNDDGNGTFNRYKKMSFTWYKGVIESNGESLFK
Complex: 1FT_B_3(4IPN) / Model_2(4IPN/B) = [4.8]	Download	1184.18	29.44	MTIFPDDFLWGGAVAANQVEGAYNEDGKGLSVQDVLPKGGLGEATENPTEDNLKLIGIDFYHKYKEDISLFSEMGFNVFRTSIAWSRIFPKGDEEEPNEAGLKYYDELFDELHAHGIEPLVTLSHYETPLYLARKYHGWIDRRMIHFYEKFARTVLERYKDKVKYWLTFNEVNSVLELPFTSGGIDIPKENLSKQELYQAIHHELVASSLVTKIAREINSEFKVGCMVLAMPAYPMTPNPKDVWATHEYENLNYLFSDVHVRGYYPNYAKRYFKEHDINIEFAAEDAELLKNYTVDFLSFSYYMSVTQSALPTQYNSGEGNIIGGLVNPYLESSEWGWQIDPIGLRIILNRYYDRYQIPLFIVENGLGAKDQLIKDEFNNLTVQDDYRIQYMKEHLLQVAEALQDGVEIMGYTSWGCIDCVSMSTAQLSKRYGLIYVDRNDDGNGTFNRYKKMSFTWYKGVIESNGESLFK
Consensus [pKd Mean = 5.03]	-	798 (s=257)	32 (s=3)	MTIFPDDFLWGGAVAANQVEGAYNEDGKGLSVQDVLPKGGLGEATENPTEDNLKLIGIDFYHKYKEDISLFSEMGFNVFRTSIAWSRIFPKGDEEEPNEAGLKYYDELFDELHAHGIEPLVTLSHYETPLYLARKYHGWIDRRMIHFYEKFARTVLERYKDKVKYWLTFNEVNSVLELPFTSGGIDIPKENLSKQELYQAIHHELVASSLVTKIAREINSEFKVGCMVLAMPAYPMTPNPKDVWATHEYENLNYLFSDVHVRGYYPNYAKRYFKEHDINIEFAAEDAELLKNYTVDFLSFSYYMSVTQSALPTQYNSGEGNIIGGLVNPYLESSEWGWQIDPIGLRIILNRYYDRYQIPLFIVENGLGAKDQLIKDEFNNLTVQDDYRIQYMKEHLLQVAEALQDGVEIMGYTSWGCIDCVSMSTAQLSKRYGLIYVDRNDDGNGTFNRYKKMSFTWYKGVIESNGESLFK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	17	OD1	10	4	3[C], 7[O],
ASN	17	CG	4	4	4[O],
ASN	17	ND2	4	4	4[O],
GLN	18	CD	63	4	26[C], 33[O], 4[P],
GLN	18	NE2	66	4	28[C], 34[O], 4[P],
GLN	18	CG	37	4	4[P], 18[C], 15[O],
GLN	18	OE1	62	4	27[C], 30[O], 4[P], 1[S],
GLN	33	OE1	3	4	3[O],
GLN	33	NE2	2	4	2[O],
LEU	41	CG	1	4	1[O],
LEU	41	CD2	4	4	2[O], 2[C],
ARG	80	NE	3	4	3[O],
ARG	80	CZ	13	4	6[C], 7[O],
THR	122	CG2	1	4	1[O],
HIS	125	CG	28	4	12[O], 16[C],
HIS	125	ND1	33	4	15[O], 18[C],
HIS	125	NE2	51	4	1[S], 22[O], 28[C],
HIS	125	CD2	43	4	20[O], 22[C], 1[S],
HIS	125	CE1	46	4	26[C], 19[O], 1[S],
TYR	126	CD2	60	4	34[C], 25[O], 1[S],
TYR	126	CD1	32	4	13[O], 18[C], 1[S],
TYR	126	CE1	42	4	1[S], 25[C], 16[O],
TYR	126	CZ	67	4	1[S], 40[C], 26[O],
TYR	126	CG	41	4	1[S], 17[O], 23[C],
TYR	126	CE2	78	4	1[S], 1[P], 33[O], 43[C],
ASN	170	ND2	57	4	23[O], 33[C], 1[S],
ASN	170	CG	39	4	1[S], 21[C], 17[O],
ASN	170	OD1	39	4	21[C], 17[O], 1[S],
GLU	171	OE2	74	4	30[O], 43[C], 1[S],
GLU	171	CD	73	4	30[O], 42[C], 1[S],
GLU	171	CG	55	4	21[O], 33[C], 1[S],
GLU	171	OE1	74	4	32[O], 40[C], 1[S], 1[P],
ASN	173	ND2	3	4	2[O], 1[C],
ASN	173	OD1	5	4	2[C], 3[O],
ASN	173	CG	1	4	1[O],
SER	174	OG	45	4	18[O], 26[C], 1[S],
GLU	177	CG	8	4	3[C], 5[O],
GLU	177	OE2	8	4	3[C], 5[O],
GLU	177	OE1	11	4	6[O], 5[C],
GLU	177	CD	9	4	4[C], 5[O],
LEU	178	CD1	25	4	10[O], 14[C], 1[S],
LEU	178	CD2	30	4	17[C], 13[O],
LEU	178	CG	24	4	9[O], 15[C],
THR	181	OG1	6	4	3[C], 3[O],
THR	181	CG2	4	4	2[C], 2[O],
SER	182	OG	3	4	2[O], 1[C],
MET	227	SD	18	4	1[S], 9[C], 8[O],
MET	227	CE	34	4	1[S], 17[O], 16[C],
MET	227	CG	4	4	4[O],
LEU	229	CD2	49	4	27[C], 21[O], 1[S],
LEU	229	CG	46	4	1[S], 26[C], 19[O],
LEU	229	CD1	62	4	23[O], 38[C], 1[S],
MET	231	SD	17	4	7[O], 10[C],
MET	231	CE	19	4	11[C], 8[O],
MET	231	CG	11	4	4[O], 7[C],
SER	301	OG	57	4	18[O], 38[C], 1[S],
TYR	303	CZ	82	4	1[S], 4[P], 39[O], 38[C],
TYR	303	CE2	79	4	37[C], 37[O], 4[P], 1[S],
TYR	303	CE1	80	4	40[C], 35[O], 4[P], 1[S],
TYR	303	CD1	75	4	40[C], 30[O], 4[P], 1[S],
TYR	303	CD2	66	4	4[P], 26[O], 36[C],
TYR	303	CG	60	4	1[S], 3[P], 20[O], 36[C],
MET	304	CG	11	4	6[C], 5[O],
MET	304	SD	13	4	8[C], 5[O],
MET	304	CE	40	4	21[C], 19[O],
VAL	306	CG1	1	4	1[O],
GLU	319	OE1	7	4	3[O], 4[C],
GLU	319	CG	1	4	1[O],
GLU	319	OE2	1	4	1[O],
GLU	319	CD	2	4	2[O],
TRP	336	CG	9	4	3[P], 6[O],
TRP	336	NE1	9	4	6[O], 3[P],
TRP	336	CZ3	1	4	1[O],
TRP	336	CE2	5	4	5[O],
TRP	336	CD2	5	4	5[O],
TRP	336	CZ2	4	4	4[O],
TRP	336	CD1	10	4	7[O], 3[P],
TRP	336	CE3	3	4	3[O],
TRP	338	CZ2	66	4	4[P], 31[O], 31[C],
TRP	338	NE1	36	4	3[P], 15[C], 18[O],
TRP	338	CD1	24	4	3[P], 12[O], 9[C],
TRP	338	CZ3	70	4	4[P], 34[C], 32[O],
TRP	338	CE3	55	4	25[C], 27[O], 3[P],
TRP	338	CE2	52	4	4[P], 27[O], 21[C],
TRP	338	CD2	49	4	20[C], 26[O], 3[P],
TRP	338	CG	28	4	3[P], 13[O], 12[C],
VAL	363	CG2	2	4	2[O],
GLU	364	OE2	78	4	39[C], 35[O], 3[P], 1[S],
GLU	364	OE1	79	4	35[O], 39[C], 1[S], 4[P],
GLU	364	CD	76	4	34[O], 38[C], 1[S], 3[P],
GLU	364	CG	62	4	34[C], 26[O], 1[P], 1[S],
TRP	415	CZ3	53	4	1[S], 27[O], 25[C],
TRP	415	CZ2	66	4	34[O], 27[C], 1[S], 4[P],
TRP	415	NE1	69	4	35[O], 29[C], 1[S], 4[P],
TRP	415	CE2	66	4	1[S], 4[P], 34[O], 27[C],
TRP	415	CD2	61	4	27[C], 29[O], 4[P], 1[S],
TRP	415	CD1	65	4	4[P], 27[C], 34[O],
TRP	415	CE3	54	4	1[S], 1[P], 27[O], 25[C],
TRP	415	CG	61	4	31[O], 26[C], 4[P],
CYS	420	SG	32	4	4[P], 15[C], 13[O],
VAL	421	CG1	4	4	4[O],
SER	422	OG	35	4	19[O], 12[C], 4[P],
MET	423	CE	78	4	38[C], 36[O], 3[P], 1[S],
MET	423	SD	82	4	38[O], 39[C], 1[S], 4[P],
MET	423	CG	87	4	40[O], 42[C], 1[S], 4[P],
SER	424	OG	74	4	33[O], 36[C], 1[S], 4[P],
THR	425	CG2	13	4	4[P], 9[O],
THR	425	OG1	18	4	4[P], 14[O],
GLN	427	CG	1	4	1[O],
GLN	427	OE1	4	4	1[P], 3[O],
GLN	427	CD	1	4	1[O],
LYS	430	CE	35	4	19[O], 12[C], 4[P],
LYS	430	NZ	50	4	4[P], 22[C], 24[O],
LYS	430	CD	30	4	4[P], 8[C], 18[O],
LYS	430	CG	22	4	3[C], 15[O], 4[P],
TYR	432	CD1	38	4	4[P], 22[O], 12[C],
TYR	432	CE1	46	4	4[P], 25[O], 17[C],
TYR	432	CD2	41	4	15[C], 22[O], 4[P],
TYR	432	CE2	48	4	25[O], 19[C], 4[P],
TYR	432	CG	37	4	11[C], 22[O], 4[P],
TYR	432	CZ	57	4	27[O], 26[C], 4[P],
Total = 121


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