Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: NACID_F_4(5A0T) / Model_27(5A0T/B) = [13.4]	Download	-	-	MKLSIKNNETGVFAIGGLGEIGKNTYGVQFQDEIILIDAGIKFPEDDLLGIDYVIPDYSYIIQNLHKVKALVITHGHEDHIGGIPYLLKQANIPIYAGPLALALITNKLDEHGLLRDAELHEINEDTIIRFRKTSVSFFRTTHSIPDALGIVVKTPSGNIVATGDFKFDFTPVGEPANLHKMARIGEEGVLCLLSDSTNAEIPTFTKSEKTIGHSILKIFSKIEGRIIFASFASNIFRLQQAADAAVATGRKIAVFGRSMENAIVNGQRLGYIKVPDGTFVDAHEINRLPANETMILCTGSQGEAMAALSRIANGTHRQIQIQPDDTVIFSSSPIPGNTTSVNHLINLLSEAGAEVIHGKINNIHTSGHGGQEEQKLMLRLMKPKYFIPVHGEFRMLKVHASLAQDVGVPAENCFIMENGDVLALTSDSARPAGHFVAGDVYIDGSGIGDIGNVVLRDRHLLSEEGLVLAVATVDIKKKEILAGPDILSRGFVYMRESGEMINEAQRILFHALRECLNGPDCSEYKLKEAMTGALQPFLFERTERHPMILPMVMTPDEE
Complex: U5P_A_5(3BK2) / Model_5(3BK2/A) = [4.8]	Download	600.69	0.71	MKLSIKNNETGVFAIGGLGEIGKNTYGVQFQDEIILIDAGIKFPEDDLLGIDYVIPDYSYIIQNLHKVKALVITHGHEDHIGGIPYLLKQANIPIYAGPLALALITNKLDEHGLLRDAELHEINEDTIIRFRKTSVSFFRTTHSIPDALGIVVKTPSGNIVATGDFKFDFTPVGEPANLHKMARIGEEGVLCLLSDSTNAEIPTFTKSEKTIGHSILKIFSKIEGRIIFASFASNIFRLQQAADAAVATGRKIAVFGRSMENAIVNGQRLGYIKVPDGTFVDAHEINRLPANETMILCTGSQGEAMAALSRIANGTHRQIQIQPDDTVIFSSSPIPGNTTSVNHLINLLSEAGAEVIHGKINNIHTSGHGGQEEQKLMLRLMKPKYFIPVHGEFRMLKVHASLAQDVGVPAENCFIMENGDVLALTSDSARPAGHFVAGDVYIDGSGIGDIGNVVLRDRHLLSEEGLVLAVATVDIKKKEILAGPDILSRGFVYMRESGEMINEAQRILFHALRECLNGPDCSEYKLKEAMTGALQPFLFERTERHPMILPMVMTPDEE
Consensus [pKd Mean = 9.10]	-	600 (s=0)	0 (s=0)	MKLSIKNNETGVFAIGGLGEIGKNTYGVQFQDEIILIDAGIKFPEDDLLGIDYVIPDYSYIIQNLHKVKALVITHGHEDHIGGIPYLLKQANIPIYAGPLALALITNKLDEHGLLRDAELHEINEDTIIRFRKTSVSFFRTTHSIPDALGIVVKTPSGNIVATGDFKFDFTPVGEPANLHKMARIGEEGVLCLLSDSTNAEIPTFTKSEKTIGHSILKIFSKIEGRIIFASFASNIFRLQQAADAAVATGRKIAVFGRSMENAIVNGQRLGYIKVPDGTFVDAHEINRLPANETMILCTGSQGEAMAALSRIANGTHRQIQIQPDDTVIFSSSPIPGNTTSVNHLINLLSEAGAEVIHGKINNIHTSGHGGQEEQKLMLRLMKPKYFIPVHGEFRMLKVHASLAQDVGVPAENCFIMENGDVLALTSDSARPAGHFVAGDVYIDGSGIGDIGNVVLRDRHLLSEEGLVLAVATVDIKKKEILAGPDILSRGFVYMRESGEMINEAQRILFHALRECLNGPDCSEYKLKEAMTGALQPFLFERTERHPMILPMVMTPDEE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	21	CD1	31	2	14[C], 1[P], 11[O], 5[N],
ILE	21	CG1	30	2	5[N], 15[C], 10[O],
ILE	21	CG2	46	2	15[O], 22[C], 2[P], 7[N],
ASN	24	ND2	9	2	1[N], 5[O], 1[P], 2[C],
ASN	24	OD1	2	2	2[O],
ASN	24	CG	2	2	2[O],
ILE	41	CG1	15	2	4[N], 4[O], 7[C],
ILE	41	CG2	4	2	3[C], 1[N],
ILE	41	CD1	20	2	5[N], 10[C], 5[O],
LYS	42	CD	1	2	1[O],
LYS	42	CG	7	2	2[N], 3[C], 2[O],
LYS	42	CE	2	2	2[O],
PHE	43	CG	40	2	9[O], 21[C], 10[N],
PHE	43	CE1	49	2	24[C], 1[P], 12[O], 12[N],
PHE	43	CD1	41	2	9[O], 21[C], 11[N],
PHE	43	CE2	54	2	10[N], 1[P], 27[C], 16[O],
PHE	43	CZ	56	2	13[N], 15[O], 1[P], 27[C],
PHE	43	CD2	48	2	24[C], 1[P], 13[O], 10[N],
PRO	44	CD	8	2	3[C], 2[O], 3[N],
GLU	45	CG	1	2	1[O],
ASP	52	OD1	4	2	2[N], 1[O], 1[C],
ASP	52	CG	2	2	1[C], 1[N],
ASP	52	OD2	1	2	1[N],
TYR	53	CG	10	2	5[C], 5[N],
TYR	53	CZ	24	2	7[N], 12[C], 5[O],
TYR	53	CE2	18	2	6[N], 9[C], 3[O],
TYR	53	CD1	11	2	1[O], 6[C], 4[N],
TYR	53	CD2	15	2	2[O], 8[C], 5[N],
TYR	53	CE1	16	2	7[N], 2[O], 7[C],
HIS	75	CG	5	2	4[O], 1[P],
HIS	75	CD2	11	2	5[C], 1[P], 5[O],
HIS	75	CE1	5	2	1[C], 1[P], 3[O],
HIS	75	NE2	13	2	6[O], 1[P], 6[C],
HIS	75	ND1	4	2	1[P], 3[O],
HIS	77	ND1	37	2	17[O], 15[C], 2[P], 3[N],
HIS	77	CE1	37	2	3[N], 3[P], 15[C], 16[O],
HIS	77	CD2	30	2	3[N], 2[P], 13[C], 12[O],
HIS	77	CG	31	2	14[C], 2[P], 12[O], 3[N],
HIS	77	NE2	32	2	3[N], 14[O], 2[P], 13[C],
GLU	78	CG	47	2	9[N], 2[P], 22[C], 14[O],
GLU	78	OE2	43	2	12[O], 21[C], 2[P], 8[N],
GLU	78	CD	42	2	12[O], 20[C], 2[P], 8[N],
GLU	78	OE1	36	2	10[O], 18[C], 1[P], 7[N],
ASP	79	CG	42	2	5[N], 2[P], 20[C], 15[O],
ASP	79	OD1	46	2	17[O], 22[C], 2[P], 5[N],
ASP	79	OD2	42	2	15[O], 21[C], 1[P], 5[N],
HIS	80	ND1	2	2	1[O], 1[P],
HIS	80	CD2	19	2	9[O], 8[C], 1[P], 1[N],
HIS	80	CE1	4	2	1[P], 3[O],
HIS	80	NE2	14	2	1[N], 1[P], 6[C], 6[O],
HIS	80	CG	6	2	1[P], 1[C], 4[O],
ILE	81	CG1	3	2	2[O], 1[P],
ILE	81	CG2	1	2	1[O],
ILE	81	CD1	3	2	1[P], 2[O],
LEU	104	CD1	3	2	2[O], 1[P],
LYS	108	CG	3	2	1[N], 1[O], 1[C],
LYS	108	NZ	17	2	5[N], 10[C], 2[O],
LYS	108	CE	7	2	4[C], 2[O], 1[N],
LYS	108	CD	2	2	1[O], 1[N],
GLU	111	OE1	12	2	6[C], 2[O], 4[N],
GLU	111	CG	6	2	2[N], 3[C], 1[O],
GLU	111	OE2	13	2	4[N], 7[C], 2[O],
GLU	111	CD	12	2	4[N], 6[C], 2[O],
HIS	143	NE2	26	2	1[N], 11[O], 3[P], 11[C],
HIS	143	CE1	26	2	12[O], 11[C], 3[P],
HIS	143	CG	7	2	5[O], 1[C], 1[P],
HIS	143	CD2	11	2	1[P], 4[C], 6[O],
HIS	143	ND1	13	2	8[O], 2[C], 3[P],
SER	144	OG	32	2	1[N], 3[P], 12[C], 16[O],
ILE	145	CG1	3	2	2[O], 1[P],
ILE	145	CG2	6	2	3[O], 1[P], 2[C],
ILE	145	CD1	5	2	3[O], 1[C], 1[P],
ASP	165	OD1	8	2	1[P], 2[C], 5[O],
ASP	165	CG	9	2	5[O], 1[P], 3[C],
ASP	165	OD2	27	2	2[N], 11[O], 1[P], 13[C],
LYS	167	NZ	2	2	2[O],
LYS	167	CE	2	2	2[O],
LYS	167	CD	2	2	2[O],
ASP	196	OD2	6	2	1[P], 2[C], 3[O],
ASP	196	OD1	6	2	3[O], 1[P], 2[C],
ASP	196	CG	4	2	1[C], 3[O],
THR	198	OG1	33	2	3[N], 13[C], 3[P], 14[O],
THR	198	CG2	36	2	3[N], 3[P], 14[C], 16[O],
ASN	199	ND2	14	2	4[C], 2[P], 8[O],
ASN	199	CG	15	2	5[C], 2[P], 8[O],
ASN	199	OD1	19	2	2[N], 9[O], 6[C], 2[P],
GLU	201	OE1	1	2	1[N],
ILE	202	CD1	1	2	1[O],
ILE	202	CG1	1	2	1[O],
THR	206	OG1	2	2	2[O],
THR	206	CG2	3	2	2[O], 1[P],
SER	231	OG	1	2	1[O],
PHE	232	CD1	64	2	29[C], 3[P], 24[O], 8[N],
PHE	232	CG	50	2	24[C], 2[P], 19[O], 5[N],
PHE	232	CZ	72	2	30[C], 5[P], 29[O], 8[N],
PHE	232	CE2	62	2	7[N], 23[O], 4[P], 28[C],
PHE	232	CD2	55	2	22[O], 24[C], 4[P], 5[N],
PHE	232	CE1	69	2	8[N], 4[P], 31[C], 26[O],
SER	234	OG	29	2	2[N], 13[O], 2[P], 12[C],
ASN	235	OD1	27	2	2[N], 11[O], 3[P], 11[C],
ASN	235	ND2	25	2	2[N], 11[O], 2[P], 10[C],
ASN	235	CG	19	2	2[N], 2[P], 6[C], 9[O],
ARG	238	CZ	3	2	3[O],
ARG	258	CZ	23	2	9[O], 9[C], 1[P], 4[N],
ARG	258	CD	34	2	12[O], 15[C], 2[P], 5[N],
ARG	258	NE	27	2	10[O], 11[C], 2[P], 4[N],
ARG	258	CG	32	2	4[N], 12[O], 2[P], 14[C],
SER	259	OG	55	2	27[C], 2[P], 19[O], 7[N],
MET	260	SD	3	2	1[P], 2[O],
MET	260	CG	4	2	3[O], 1[P],
MET	260	CE	7	2	1[P], 1[C], 5[O],
GLU	261	OE2	1	2	1[O],
GLU	261	CG	2	2	2[O],
GLU	261	CD	1	2	1[O],
GLU	261	OE1	3	2	2[O], 1[P],
ASN	262	ND2	8	2	2[O], 4[C], 2[N],
ASN	262	OD1	1	2	1[O],
ASN	262	CG	4	2	2[O], 2[C],
CYS	298	SG	1	2	1[O],
THR	299	CG2	28	2	13[C], 2[P], 12[O], 1[N],
THR	299	OG1	26	2	1[N], 2[P], 10[C], 13[O],
SER	301	OG	10	2	4[O], 3[C], 1[P], 2[N],
GLN	302	CG	31	2	6[N], 10[O], 1[P], 14[C],
GLN	302	OE1	18	2	5[N], 5[O], 8[C],
GLN	302	NE2	19	2	6[O], 9[C], 4[N],
GLN	302	CD	22	2	5[N], 11[C], 6[O],
GLU	304	CG	37	2	11[O], 18[C], 2[P], 6[N],
GLU	304	OE1	35	2	7[N], 2[P], 14[C], 12[O],
GLU	304	OE2	47	2	7[N], 2[P], 22[C], 16[O],
GLU	304	CD	37	2	6[N], 13[O], 2[P], 16[C],
MET	306	SD	11	2	6[O], 5[C],
MET	306	CG	17	2	8[O], 8[C], 1[N],
MET	306	CE	3	2	2[C], 1[O],
ARG	311	NE	9	2	1[P], 3[C], 5[O],
ARG	311	CZ	7	2	1[P], 2[C], 4[O],
ARG	311	CD	10	2	6[O], 1[P], 3[C],
HIS	317	NE2	2	2	2[O],
HIS	317	CD2	1	2	1[O],
SER	332	OG	6	2	2[O], 4[C],
SER	333	OG	45	2	4[N], 3[P], 21[C], 17[O],
PRO	334	CG	5	2	2[C], 3[O],
PRO	334	CD	13	2	7[O], 1[P], 5[C],
ILE	335	CD1	65	2	9[N], 2[P], 31[C], 23[O],
ILE	335	CG2	45	2	10[N], 1[P], 22[C], 12[O],
ILE	335	CG1	58	2	19[O], 27[C], 2[P], 10[N],
PRO	336	CD	37	2	18[C], 1[P], 12[O], 6[N],
PRO	336	CG	25	2	8[O], 13[C], 4[N],
ASN	338	CG	10	2	4[N], 2[O], 4[C],
ASN	338	ND2	20	2	8[C], 7[O], 5[N],
ASN	338	OD1	9	2	4[N], 4[C], 1[O],
THR	339	OG1	1	2	1[O],
HIS	365	CE1	21	2	10[O], 2[P], 9[C],
HIS	365	ND1	11	2	8[O], 2[P], 1[C],
HIS	365	CD2	15	2	9[O], 4[C], 2[P],
HIS	365	NE2	23	2	2[P], 9[C], 12[O],
HIS	365	CG	11	2	2[P], 1[C], 8[O],
THR	366	CG2	2	2	2[O],
THR	366	OG1	5	2	5[O],
SER	367	OG	25	2	2[P], 10[C], 12[O], 1[N],
HIS	369	CG	31	2	15[O], 12[C], 3[P], 1[N],
HIS	369	CD2	41	2	2[N], 3[P], 19[C], 17[O],
HIS	369	ND1	28	2	1[N], 3[P], 10[C], 14[O],
HIS	369	NE2	48	2	4[N], 19[O], 22[C], 3[P],
HIS	369	CE1	37	2	2[N], 3[P], 17[C], 15[O],
HIS	391	CE1	40	2	5[N], 2[P], 20[C], 13[O],
HIS	391	ND1	25	2	11[C], 1[P], 10[O], 3[N],
HIS	391	CD2	10	2	6[O], 3[C], 1[P],
HIS	391	NE2	30	2	4[N], 10[O], 1[P], 15[C],
HIS	391	CG	9	2	5[O], 3[C], 1[P],
GLU	393	CD	8	2	3[N], 4[C], 1[O],
GLU	393	OE1	6	2	2[N], 3[C], 1[O],
GLU	393	OE2	9	2	2[O], 4[C], 3[N],
GLU	393	CG	6	2	2[N], 3[C], 1[O],
ARG	395	NE	4	2	2[N], 2[C],
ARG	395	CZ	4	2	2[C], 2[N],
ARG	395	CG	1	2	1[N],
ARG	395	CD	1	2	1[N],
MET	396	CE	17	2	9[C], 5[O], 3[N],
MET	396	SD	13	2	3[N], 2[O], 8[C],
MET	396	CG	7	2	3[N], 4[C],
ASP	444	OD2	1	2	1[N],
Total = 181


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