Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: APC_B_6(2PZ8) / Model_31(2PZ8/B) = [7.1]	Download	1010.95	27.97	MSLQTEIINELGVKPTIDPKEEIRKSIDFMKAYLKKYPFLKTFVLGISGGQDSTLAGRLAQLTMEEMREETKDENYQFIAVRLPYGEQADEEDAKAALDFIQPDVSLRVNIKPAVDAQVQVLSEAGVGISDFNKGNIKARQRMITQYAVAGERAGAVLGTDHAAENITGFFTKFGDGGADILPLFRLDKRQGKQLLQALNAPEKLYTKIPTADLEDGKPMIADEVALGVTYNEIDDYLEGKEVPAQAQEKIEAWWNKTQHKRHLPISVLDDFWK
Complex: ADJ_A_18(1KQP) / Model_15(1KQP/A) = [6.7]	Download	2522.73	23.38	MSLQTEIINELGVKPTIDPKEEIRKSIDFMKAYLKKYPFLKTFVLGISGGQDSTLAGRLAQLTMEEMREETKDENYQFIAVRLPYGEQADEEDAKAALDFIQPDVSLRVNIKPAVDAQVQVLSEAGVGISDFNKGNIKARQRMITQYAVAGERAGAVLGTDHAAENITGFFTKFGDGGADILPLFRLDKRQGKQLLQALNAPEKLYTKIPTADLEDGKPMIADEVALGVTYNEIDDYLEGKEVPAQAQEKIEAWWNKTQHKRHLPISVLDDFWK
Complex: NAD_B_10(2NSY) / Model_23(2NSY/B) = [6.2]	Download	2280.95	12.30	MSLQTEIINELGVKPTIDPKEEIRKSIDFMKAYLKKYPFLKTFVLGISGGQDSTLAGRLAQLTMEEMREETKDENYQFIAVRLPYGEQADEEDAKAALDFIQPDVSLRVNIKPAVDAQVQVLSEAGVGISDFNKGNIKARQRMITQYAVAGERAGAVLGTDHAAENITGFFTKFGDGGADILPLFRLDKRQGKQLLQALNAPEKLYTKIPTADLEDGKPMIADEVALGVTYNEIDDYLEGKEVPAQAQEKIEAWWNKTQHKRHLPISVLDDFWK
Complex: AMP_A_4(1FYD) / Model_12(1FYD/A) = [4.3]	Download	869.84	30.79	MSLQTEIINELGVKPTIDPKEEIRKSIDFMKAYLKKYPFLKTFVLGISGGQDSTLAGRLAQLTMEEMREETKDENYQFIAVRLPYGEQADEEDAKAALDFIQPDVSLRVNIKPAVDAQVQVLSEAGVGISDFNKGNIKARQRMITQYAVAGERAGAVLGTDHAAENITGFFTKFGDGGADILPLFRLDKRQGKQLLQALNAPEKLYTKIPTADLEDGKPMIADEVALGVTYNEIDDYLEGKEVPAQAQEKIEAWWNKTQHKRHLPISVLDDFWK
Consensus [pKd Mean = 6.08]	-	1671 (s=737)	23 (s=7)	MSLQTEIINELGVKPTIDPKEEIRKSIDFMKAYLKKYPFLKTFVLGISGGQDSTLAGRLAQLTMEEMREETKDENYQFIAVRLPYGEQADEEDAKAALDFIQPDVSLRVNIKPAVDAQVQVLSEAGVGISDFNKGNIKARQRMITQYAVAGERAGAVLGTDHAAENITGFFTKFGDGGADILPLFRLDKRQGKQLLQALNAPEKLYTKIPTADLEDGKPMIADEVALGVTYNEIDDYLEGKEVPAQAQEKIEAWWNKTQHKRHLPISVLDDFWK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	45	CD2	21	4	12[C], 7[O], 2[N],
LEU	45	CD1	37	4	6[N], 21[C], 10[O],
LEU	45	CG	34	4	6[N], 18[C], 10[O],
ILE	47	CD1	25	4	14[C], 7[O], 4[N],
ILE	47	CG2	25	4	14[C], 5[O], 6[N],
ILE	47	CG1	21	4	5[O], 10[C], 6[N],
SER	48	OG	77	4	5[P], 15[N], 26[O], 31[C],
GLN	51	OE1	5	4	4[O], 1[P],
GLN	51	CG	8	4	2[P], 5[O], 1[C],
GLN	51	NE2	4	4	3[O], 1[P],
GLN	51	CD	7	4	2[P], 5[O],
ASP	52	OD2	43	4	24[O], 14[C], 5[P],
ASP	52	CG	39	4	22[O], 12[C], 5[P],
ASP	52	OD1	27	4	5[P], 18[O], 4[C],
SER	53	OG	75	4	14[N], 5[P], 25[O], 31[C],
THR	54	OG1	8	4	2[P], 6[O],
VAL	81	CG1	15	4	2[O], 7[C], 6[N],
VAL	81	CG2	8	4	5[N], 3[C],
ARG	82	CZ	25	4	13[N], 12[C],
ARG	82	NE	21	4	12[C], 9[N],
ARG	82	CD	21	4	12[C], 9[N],
ARG	82	CG	15	4	6[C], 9[N],
LEU	83	CD2	28	4	15[C], 13[N],
LEU	83	CG	42	4	21[C], 6[O], 15[N],
LEU	83	CD1	48	4	27[C], 6[O], 15[N],
PRO	84	CG	12	4	6[C], 6[N],
PRO	84	CD	21	4	9[N], 12[C],
GLN	88	OE1	30	4	15[C], 15[N],
GLN	88	CG	19	4	9[N], 10[C],
GLN	88	CD	30	4	15[N], 15[C],
GLN	88	NE2	31	4	15[C], 1[O], 15[N],
ASP	90	OD2	10	4	3[C], 3[O], 4[N],
ASP	90	CG	5	4	2[C], 3[N],
ASP	90	OD1	13	4	6[C], 7[N],
GLU	91	CD	2	4	2[N],
GLU	91	OE2	6	4	4[N], 2[C],
GLU	91	OE1	8	4	6[N], 2[C],
ILE	111	CG2	10	4	5[N], 5[C],
ILE	111	CD1	16	4	7[C], 9[N],
ILE	111	CG1	10	4	4[C], 6[N],
PHE	132	CD2	20	4	11[O], 6[C], 3[P],
PHE	132	CZ	21	4	7[C], 11[O], 1[N], 2[P],
PHE	132	CE1	19	4	9[O], 7[C], 2[P], 1[N],
PHE	132	CD1	19	4	9[O], 8[C], 1[N], 1[P],
PHE	132	CE2	24	4	2[P], 13[O], 9[C],
PHE	132	CG	17	4	1[P], 6[C], 10[O],
ASN	133	ND2	1	4	1[O],
ASN	133	CG	5	4	5[O],
ASN	133	OD1	18	4	10[O], 4[C], 4[P],
ASN	136	OD1	49	4	20[O], 23[C], 4[P], 2[N],
ASN	136	ND2	49	4	20[C], 23[O], 4[P], 2[N],
ASN	136	CG	50	4	22[O], 22[C], 4[P], 2[N],
ARG	140	CD	6	4	4[O], 2[P],
ARG	140	NE	19	4	2[P], 4[C], 13[O],
ARG	140	CG	6	4	2[P], 4[O],
ARG	140	CZ	34	4	12[C], 18[O], 4[P],
ARG	142	CD	57	4	15[N], 10[O], 32[C],
ARG	142	NE	52	4	29[C], 8[O], 15[N],
ARG	142	CG	45	4	15[N], 6[O], 24[C],
ARG	142	CZ	44	4	15[N], 24[C], 5[O],
GLN	146	CD	38	4	6[O], 24[C], 8[N],
GLN	146	NE2	45	4	10[N], 26[C], 9[O],
GLN	146	OE1	42	4	9[O], 25[C], 8[N],
GLN	146	CG	24	4	6[N], 12[C], 6[O],
VAL	157	CG1	2	4	2[O],
THR	160	OG1	54	4	5[P], 3[N], 22[C], 24[O],
THR	160	CG2	45	4	17[C], 20[O], 4[N], 4[P],
ASP	161	OD1	1	4	1[O],
HIS	162	CD2	5	4	1[P], 4[O],
HIS	162	CG	3	4	3[O],
HIS	162	CE1	14	4	3[P], 9[O], 2[C],
HIS	162	NE2	13	4	9[O], 1[C], 3[P],
HIS	162	ND1	10	4	1[C], 6[O], 3[P],
GLU	165	CD	39	4	3[P], 2[N], 17[O], 17[C],
GLU	165	OE2	39	4	2[N], 3[P], 16[O], 18[C],
GLU	165	OE1	50	4	19[C], 24[O], 5[P], 2[N],
GLU	165	CG	26	4	2[N], 3[P], 11[C], 10[O],
THR	168	OG1	2	4	2[O],
PHE	170	CE2	47	4	3[P], 2[N], 23[C], 19[O],
PHE	170	CE1	40	4	1[P], 2[N], 22[C], 15[O],
PHE	170	CD2	47	4	23[C], 19[O], 3[P], 2[N],
PHE	170	CG	44	4	2[P], 2[N], 22[C], 18[O],
PHE	170	CD1	41	4	22[C], 15[O], 2[N], 2[P],
PHE	170	CZ	42	4	2[P], 2[N], 22[C], 16[O],
PHE	171	CD1	26	4	6[O], 17[C], 2[N], 1[P],
PHE	171	CG	35	4	11[O], 20[C], 2[N], 2[P],
PHE	171	CE1	6	4	1[P], 5[O],
PHE	171	CD2	27	4	17[C], 7[O], 1[P], 2[N],
PHE	171	CE2	7	4	1[P], 5[O], 1[C],
PHE	171	CZ	2	4	2[O],
THR	172	OG1	53	4	4[P], 2[N], 23[C], 24[O],
THR	172	CG2	46	4	16[O], 24[C], 4[P], 2[N],
LYS	173	CE	43	4	9[N], 2[P], 12[O], 20[C],
LYS	173	CD	47	4	8[N], 3[P], 16[O], 20[C],
LYS	173	NZ	44	4	10[N], 2[P], 12[O], 20[C],
LYS	173	CG	40	4	4[N], 3[P], 16[O], 17[C],
PHE	174	CG	4	4	4[O],
PHE	174	CE1	14	4	2[N], 5[C], 7[O],
PHE	174	CD1	16	4	10[O], 4[C], 2[P],
ASP	176	OD1	73	4	24[O], 39[C], 3[P], 7[N],
ASP	176	OD2	70	4	6[N], 4[P], 38[C], 22[O],
ASP	176	CG	73	4	3[P], 8[N], 24[O], 38[C],
LEU	184	CD1	5	4	1[C], 4[O],
LYS	189	CD	6	4	1[P], 4[O], 1[C],
LYS	189	NZ	23	4	1[C], 17[O], 5[P],
LYS	189	CE	14	4	3[P], 1[C], 10[O],
LYS	189	CG	3	4	1[P], 2[O],
LYS	208	CG	5	4	4[O], 1[P],
LYS	208	CE	5	4	4[O], 1[P],
LYS	208	NZ	6	4	2[P], 4[O],
LYS	208	CD	6	4	4[O], 2[P],
ILE	209	CG2	2	4	2[O],
PRO	210	CG	9	4	6[O], 1[C], 2[P],
PRO	210	CD	5	4	4[O], 1[P],
THR	211	CG2	22	4	14[O], 3[C], 5[P],
THR	211	OG1	18	4	3[C], 11[O], 4[P],
ASP	213	OD1	3	4	3[N],
ASP	213	OD2	14	4	7[C], 7[N],
ASP	213	CG	13	4	6[N], 7[C],
LEU	214	CG	54	4	17[O], 28[C], 6[N], 3[P],
LEU	214	CD1	53	4	5[N], 3[P], 17[O], 28[C],
LEU	214	CD2	63	4	3[P], 11[N], 34[C], 15[O],
GLU	215	OE1	2	4	2[O],
GLU	215	OE2	8	4	4[C], 4[O],
GLU	215	CG	5	4	3[C], 2[O],
GLU	215	CD	5	4	2[O], 3[C],
ILE	221	CD1	1	4	1[O],
ILE	221	CG2	3	4	1[C], 2[O],
ASP	223	OD2	37	4	20[O], 10[C], 2[N], 5[P],
ASP	223	CG	34	4	2[N], 5[P], 16[O], 11[C],
ASP	223	OD1	43	4	21[O], 15[C], 2[N], 5[P],
LEU	227	CD2	11	4	6[O], 5[C],
LEU	227	CG	7	4	5[O], 2[C],
LEU	227	CD1	4	4	1[C], 3[O],
TYR	231	CE1	6	4	5[O], 1[P],
TYR	231	CE2	2	4	2[O],
TYR	231	CD2	1	4	1[O],
TYR	231	CD1	3	4	1[P], 2[O],
TYR	231	CG	1	4	1[O],
TYR	231	CZ	8	4	7[O], 1[P],
TRP	254	CE3	2	4	2[O],
TRP	254	CZ3	5	4	5[O],
LYS	257	CG	2	4	2[N],
THR	258	CG2	15	4	2[N], 2[P], 5[C], 6[O],
HIS	260	NE2	52	4	20[C], 18[O], 10[N], 4[P],
HIS	260	CD2	45	4	10[N], 2[P], 20[C], 13[O],
HIS	260	CE1	52	4	4[P], 10[N], 18[O], 20[C],
HIS	260	ND1	45	4	2[P], 10[N], 20[C], 13[O],
HIS	260	CG	38	4	20[C], 6[O], 10[N], 2[P],
LYS	261	CD	46	4	18[O], 20[C], 4[P], 4[N],
LYS	261	CG	47	4	4[P], 9[N], 21[C], 13[O],
LYS	261	CE	60	4	26[C], 22[O], 4[P], 8[N],
LYS	261	NZ	56	4	4[N], 4[P], 22[O], 26[C],
ILE	266	CD1	15	4	7[N], 8[C],
ILE	266	CG2	4	4	2[C], 2[N],
ILE	266	CG1	14	4	8[C], 6[N],
TRP	273	CD2	1	4	1[N],
TRP	273	CG	4	4	4[N],
TRP	273	CD1	1	4	1[N],
Total = 159


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