Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: MUC_A_3(3FJ4) / Model_7(3FJ4/A) = [4.1]	Download	188.37	19.06	MYRTIETILVDIPTIRPHQLSVTTMRTQTLVLVKITTTDGIVGWGEATTIGGLNYGEESPESVKANIDTYFAPLLTSVKDLNVAQTLKLIRKNINGNRFAKCAIQTALLDIQAKRLGVPLSEVLGGRLRNSLPVLWTLASGDTEKDIAEARKMIELKRHNTFKLKIGARPLQQDVDHVIAIKKALGADVSVRVDVNRAWSELECIHGIQQLQDGGIDLIEQPCAIQNTEALARLTHRFDVAIMADEALTGPDSAYRIAKNHGADVFAVKIEQSGGLIEACEVGKIAGLAGIDLYGGTMLEGPVGSIASAHVFTTFETLAFGTELFGPLLLTEEILKGPLRYENFELHLPTAPGLGIEIDEDKIEKLRR
Consensus [pKd Mean = 4.10]	-	188 (s=0)	19 (s=0)	MYRTIETILVDIPTIRPHQLSVTTMRTQTLVLVKITTTDGIVGWGEATTIGGLNYGEESPESVKANIDTYFAPLLTSVKDLNVAQTLKLIRKNINGNRFAKCAIQTALLDIQAKRLGVPLSEVLGGRLRNSLPVLWTLASGDTEKDIAEARKMIELKRHNTFKLKIGARPLQQDVDHVIAIKKALGADVSVRVDVNRAWSELECIHGIQQLQDGGIDLIEQPCAIQNTEALARLTHRFDVAIMADEALTGPDSAYRIAKNHGADVFAVKIEQSGGLIEACEVGKIAGLAGIDLYGGTMLEGPVGSIASAHVFTTFETLAFGTELFGPLLLTEEILKGPLRYENFELHLPTAPGLGIEIDEDKIEKLRR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	18	NE2	9	1	3[O], 6[C],
HIS	18	O	2	1	2[O],
HIS	18	ND1	5	1	2[O], 3[C],
HIS	18	CB	3	1	1[C], 2[O],
HIS	18	CA	1	1	1[O],
HIS	18	C	1	1	1[O],
HIS	18	CG	6	1	2[O], 4[C],
HIS	18	CE1	7	1	4[C], 3[O],
HIS	18	CD2	9	1	6[C], 3[O],
GLN	19	O	1	1	1[O],
GLN	19	C	1	1	1[O],
GLN	19	N	1	1	1[O],
LEU	20	N	2	1	2[O],
LEU	20	CD2	10	1	4[O], 6[C],
LEU	20	CG	10	1	4[O], 6[C],
LEU	20	CA	5	1	3[O], 2[C],
LEU	20	CB	8	1	4[O], 4[C],
LEU	20	CD1	10	1	6[C], 4[O],
MET	25	CE	4	1	2[O], 2[C],
MET	25	CG	2	1	2[O],
MET	25	SD	6	1	2[O], 4[C],
THR	49	C	1	1	1[C],
ILE	50	CG1	10	1	6[C], 4[O],
ILE	50	CG2	8	1	4[C], 4[O],
ILE	50	N	2	1	2[C],
ILE	50	CA	3	1	1[O], 2[C],
ILE	50	CD1	10	1	4[O], 6[C],
ILE	50	CB	8	1	5[C], 3[O],
TYR	55	CE2	7	1	4[C], 3[O],
TYR	55	CZ	9	1	6[C], 3[O],
TYR	55	CD1	8	1	5[C], 3[O],
TYR	55	CB	3	1	1[O], 2[C],
TYR	55	CG	6	1	3[C], 3[O],
TYR	55	CE1	10	1	4[O], 6[C],
TYR	55	CA	1	1	1[O],
TYR	55	CD2	5	1	3[C], 2[O],
LEU	135	O	1	1	1[C],
TRP	136	O	2	1	1[C], 1[O],
TRP	136	C	3	1	1[O], 2[C],
TRP	136	CA	2	1	1[O], 1[C],
THR	137	CA	5	1	3[C], 2[O],
THR	137	C	3	1	1[O], 2[C],
THR	137	N	5	1	2[O], 3[C],
THR	137	CG2	9	1	6[C], 3[O],
THR	137	O	3	1	2[C], 1[O],
THR	137	CB	9	1	6[C], 3[O],
THR	137	OG1	9	1	6[C], 3[O],
LEU	138	N	2	1	1[C], 1[O],
LEU	138	C	1	1	1[O],
LEU	138	O	1	1	1[O],
LEU	138	CA	1	1	1[O],
ALA	139	CB	3	1	1[C], 2[O],
ALA	139	CA	1	1	1[O],
ALA	139	N	1	1	1[O],
LYS	163	CD	10	1	4[O], 6[C],
LYS	163	CG	10	1	4[O], 6[C],
LYS	163	CE	10	1	6[C], 4[O],
LYS	163	CB	6	1	3[C], 3[O],
LYS	163	CA	3	1	1[O], 2[C],
LYS	163	O	3	1	2[C], 1[O],
LYS	163	NZ	10	1	6[C], 4[O],
LYS	163	C	3	1	2[C], 1[O],
LEU	164	N	1	1	1[O],
LEU	164	C	1	1	1[O],
LYS	165	CG	10	1	6[C], 4[O],
LYS	165	CE	10	1	6[C], 4[O],
LYS	165	CB	6	1	3[C], 3[O],
LYS	165	N	3	1	1[C], 2[O],
LYS	165	NZ	10	1	6[C], 4[O],
LYS	165	CD	10	1	4[O], 6[C],
LYS	165	CA	3	1	2[O], 1[C],
ASP	194	CG	10	1	6[C], 4[O],
ASP	194	OD1	9	1	6[C], 3[O],
ASP	194	N	1	1	1[O],
ASP	194	C	3	1	1[C], 2[O],
ASP	194	OD2	10	1	4[O], 6[C],
ASP	194	CB	10	1	6[C], 4[O],
ASP	194	CA	3	1	1[C], 2[O],
ASP	194	O	3	1	1[C], 2[O],
VAL	195	C	2	1	2[O],
VAL	195	N	2	1	2[O],
ASN	196	O	1	1	1[O],
ASN	196	OD1	10	1	6[C], 4[O],
ASN	196	CA	3	1	1[C], 2[O],
ASN	196	N	3	1	1[C], 2[O],
ASN	196	CG	9	1	4[O], 5[C],
ASN	196	C	1	1	1[O],
ASN	196	ND2	10	1	6[C], 4[O],
ASN	196	CB	4	1	2[C], 2[O],
GLU	220	OE2	10	1	4[O], 6[C],
GLU	220	CG	3	1	2[O], 1[C],
GLU	220	CB	3	1	2[O], 1[C],
GLU	220	OE1	10	1	6[C], 4[O],
GLU	220	CD	9	1	6[C], 3[O],
GLN	221	CG	1	1	1[O],
GLN	221	CB	1	1	1[O],
ASP	245	O	1	1	1[O],
ASP	245	OD2	9	1	6[C], 3[O],
ASP	245	CG	6	1	4[C], 2[O],
ASP	245	CA	2	1	1[C], 1[O],
ASP	245	C	2	1	1[C], 1[O],
ASP	245	OD1	6	1	2[O], 4[C],
ASP	245	CB	4	1	2[O], 2[C],
ASP	245	N	1	1	1[O],
GLU	246	OE1	4	1	2[C], 2[O],
GLU	246	CG	4	1	2[C], 2[O],
GLU	246	CD	4	1	2[C], 2[O],
GLU	246	CA	1	1	1[O],
GLU	246	CB	1	1	1[O],
GLU	246	OE2	5	1	2[O], 3[C],
GLU	246	N	2	1	1[C], 1[O],
ALA	267	CB	2	1	1[O], 1[C],
LYS	269	CG	5	1	4[C], 1[O],
LYS	269	CE	9	1	3[O], 6[C],
LYS	269	CD	8	1	5[C], 3[O],
LYS	269	NZ	10	1	4[O], 6[C],
LYS	269	CB	1	1	1[C],
GLN	272	NE2	5	1	2[O], 3[C],
GLN	272	OE1	1	1	1[O],
GLN	272	CD	3	1	1[O], 2[C],
GLN	272	CG	1	1	1[O],
TYR	294	CZ	3	1	1[O], 2[C],
TYR	294	CD2	1	1	1[C],
TYR	294	CE2	6	1	2[O], 4[C],
GLY	295	O	1	1	1[C],
GLY	296	O	3	1	3[C],
GLY	296	C	5	1	5[C],
GLY	296	N	1	1	1[C],
GLY	296	CA	5	1	5[C],
THR	297	O	10	1	6[C], 4[O],
THR	297	N	9	1	3[O], 6[C],
THR	297	CG2	10	1	6[C], 4[O],
THR	297	CB	9	1	6[C], 3[O],
THR	297	C	10	1	4[O], 6[C],
THR	297	CA	10	1	4[O], 6[C],
THR	297	OG1	7	1	2[O], 5[C],
MET	298	O	9	1	6[C], 3[O],
MET	298	CB	8	1	6[C], 2[O],
MET	298	CA	10	1	4[O], 6[C],
MET	298	SD	9	1	3[O], 6[C],
MET	298	C	10	1	6[C], 4[O],
MET	298	N	10	1	4[O], 6[C],
MET	298	CE	7	1	4[C], 3[O],
MET	298	CG	7	1	4[C], 3[O],
LEU	299	O	1	1	1[C],
LEU	299	CG	10	1	4[O], 6[C],
LEU	299	C	6	1	1[O], 5[C],
LEU	299	CB	9	1	3[O], 6[C],
LEU	299	CD1	10	1	6[C], 4[O],
LEU	299	CA	8	1	2[O], 6[C],
LEU	299	CD2	9	1	3[O], 6[C],
LEU	299	N	10	1	6[C], 4[O],
GLU	300	N	2	1	2[C],
GLU	300	OE1	3	1	3[C],
GLU	323	CA	5	1	4[C], 1[O],
GLU	323	CD	10	1	4[O], 6[C],
GLU	323	CG	10	1	4[O], 6[C],
GLU	323	OE1	10	1	6[C], 4[O],
GLU	323	O	7	1	5[C], 2[O],
GLU	323	C	5	1	4[C], 1[O],
GLU	323	OE2	10	1	6[C], 4[O],
GLU	323	N	2	1	2[C],
GLU	323	CB	9	1	3[O], 6[C],
LEU	324	N	2	1	2[C],
PHE	325	CE2	8	1	5[C], 3[O],
PHE	325	CD2	6	1	4[C], 2[O],
PHE	325	CG	6	1	2[O], 4[C],
PHE	325	CD1	6	1	2[O], 4[C],
PHE	325	CZ	9	1	3[O], 6[C],
PHE	325	CA	1	1	1[C],
PHE	325	C	1	1	1[C],
PHE	325	CE1	6	1	4[C], 2[O],
PHE	325	N	2	1	2[C],
PHE	325	CB	1	1	1[C],
GLY	326	CA	1	1	1[C],
GLY	326	N	3	1	3[C],
LEU	329	CD2	5	1	3[C], 2[O],
LEU	329	CD1	1	1	1[O],
LEU	329	CG	2	1	1[C], 1[O],
Total = 179


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