Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: EDO_A_9(4BLV) / Model_14(4BLV/A) = [3.4]	Download	212.01	14.29	MNYRHHFHAGNFADVMKHVLLLQLLNRLNAKDKPYRYIDTHGGAGKYDLSQAPAQKSGEFLTGIHRLVQLSGMEKRQAPEAIQQYLKLVEELRAQEGKGSYPGSPWFALQGMREIDKATIFEMQRDVFQQLRHNIHDKRAGLHERDAYEGLLAVIPPKEKRGLVMIDPPYELERKDFPQLVELLQSAYKKWPTGVFAVWYPIKDRAMIERFEKKMFKTGIRRQLICEICVWPDDTPVGLNGCGLLVINPPWQFSEQADQALQWLFPHLRMQETGGHAAVRWLVGE
Consensus [pKd Mean = 3.40]	-	212 (s=0)	14 (s=0)	MNYRHHFHAGNFADVMKHVLLLQLLNRLNAKDKPYRYIDTHGGAGKYDLSQAPAQKSGEFLTGIHRLVQLSGMEKRQAPEAIQQYLKLVEELRAQEGKGSYPGSPWFALQGMREIDKATIFEMQRDVFQQLRHNIHDKRAGLHERDAYEGLLAVIPPKEKRGLVMIDPPYELERKDFPQLVELLQSAYKKWPTGVFAVWYPIKDRAMIERFEKKMFKTGIRRQLICEICVWPDDTPVGLNGCGLLVINPPWQFSEQADQALQWLFPHLRMQETGGHAAVRWLVGE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	3	CD2	1	1	1[O],
TYR	3	CE1	4	1	2[C], 2[O],
TYR	3	CE2	4	1	2[O], 2[C],
TYR	3	CD1	1	1	1[O],
TYR	3	CG	1	1	1[O],
TYR	3	CZ	4	1	2[O], 2[C],
ARG	4	O	1	1	1[O],
HIS	5	NE2	4	1	2[O], 2[C],
HIS	5	CA	4	1	2[O], 2[C],
HIS	5	CG	4	1	2[C], 2[O],
HIS	5	O	4	1	2[C], 2[O],
HIS	5	ND1	4	1	2[C], 2[O],
HIS	5	CD2	4	1	2[C], 2[O],
HIS	5	CB	4	1	2[C], 2[O],
HIS	5	CE1	4	1	2[C], 2[O],
HIS	5	C	3	1	1[C], 2[O],
PHE	7	CA	1	1	1[O],
PHE	7	O	3	1	1[C], 2[O],
PHE	7	C	4	1	2[O], 2[C],
PHE	7	CB	1	1	1[O],
HIS	8	CB	4	1	2[O], 2[C],
HIS	8	CA	4	1	2[O], 2[C],
HIS	8	ND1	4	1	2[C], 2[O],
HIS	8	N	4	1	2[O], 2[C],
HIS	8	NE2	4	1	2[O], 2[C],
HIS	8	CG	4	1	2[C], 2[O],
HIS	8	O	4	1	2[C], 2[O],
HIS	8	C	4	1	2[C], 2[O],
HIS	8	CE1	4	1	2[C], 2[O],
HIS	8	CD2	4	1	2[O], 2[C],
ALA	9	O	3	1	2[C], 1[O],
ALA	9	N	4	1	2[C], 2[O],
ALA	9	C	4	1	2[O], 2[C],
ALA	9	CB	2	1	1[O], 1[C],
ALA	9	CA	4	1	2[O], 2[C],
GLY	10	CA	3	1	2[C], 1[O],
GLY	10	C	3	1	2[C], 1[O],
GLY	10	O	2	1	1[O], 1[C],
GLY	10	N	4	1	2[C], 2[O],
ASN	11	N	4	1	2[C], 2[O],
ASN	11	C	4	1	2[C], 2[O],
ASN	11	O	4	1	2[C], 2[O],
ASN	11	CG	4	1	2[O], 2[C],
ASN	11	CB	4	1	2[O], 2[C],
ASN	11	ND2	4	1	2[O], 2[C],
ASN	11	OD1	4	1	2[O], 2[C],
ASN	11	CA	4	1	2[O], 2[C],
PHE	12	CE1	4	1	2[C], 2[O],
PHE	12	CG	4	1	2[O], 2[C],
PHE	12	CD2	4	1	2[O], 2[C],
PHE	12	C	4	1	2[O], 2[C],
PHE	12	N	4	1	2[C], 2[O],
PHE	12	CB	3	1	2[C], 1[O],
PHE	12	CA	3	1	2[C], 1[O],
PHE	12	CD1	4	1	2[O], 2[C],
PHE	12	CE2	4	1	2[C], 2[O],
PHE	12	O	3	1	1[O], 2[C],
PHE	12	CZ	4	1	2[O], 2[C],
ALA	13	CA	4	1	2[O], 2[C],
ALA	13	C	4	1	2[C], 2[O],
ALA	13	N	4	1	2[C], 2[O],
ALA	13	O	4	1	2[C], 2[O],
ALA	13	CB	4	1	2[O], 2[C],
ASP	14	OD1	4	1	2[C], 2[O],
ASP	14	C	3	1	2[C], 1[O],
ASP	14	CG	4	1	2[C], 2[O],
ASP	14	OD2	4	1	2[C], 2[O],
ASP	14	O	2	1	1[O], 1[C],
ASP	14	CA	4	1	2[C], 2[O],
ASP	14	N	4	1	2[O], 2[C],
ASP	14	CB	4	1	2[C], 2[O],
VAL	15	CA	1	1	1[O],
VAL	15	N	3	1	2[C], 1[O],
LYS	17	CD	3	1	1[O], 2[C],
LYS	17	CE	4	1	2[C], 2[O],
LYS	17	CB	3	1	2[C], 1[O],
LYS	17	N	2	1	1[O], 1[C],
LYS	17	CG	2	1	1[C], 1[O],
LYS	17	NZ	4	1	2[O], 2[C],
LYS	17	CA	1	1	1[C],
HIS	18	ND1	1	1	1[O],
HIS	18	CE1	2	1	1[O], 1[C],
HIS	18	NE2	1	1	1[O],
GLU	59	CG	3	1	1[C], 2[O],
GLU	59	CB	3	1	1[C], 2[O],
GLU	59	OE2	4	1	2[C], 2[O],
GLU	59	CD	4	1	2[C], 2[O],
GLU	59	OE1	4	1	2[C], 2[O],
TYR	101	CE2	1	1	1[O],
TYR	101	CZ	1	1	1[O],
TYR	101	CD2	1	1	1[O],
ASP	167	OD1	4	1	2[C], 2[O],
ASP	167	OD2	3	1	1[O], 2[C],
ASP	167	CG	2	1	1[C], 1[O],
PRO	168	O	2	1	1[C], 1[O],
PRO	169	CB	1	1	1[O],
PRO	169	O	2	1	1[O], 1[C],
PRO	169	CA	1	1	1[O],
PRO	169	C	1	1	1[O],
TRP	199	CG	4	1	2[O], 2[C],
TRP	199	CE2	4	1	2[C], 2[O],
TRP	199	NE1	4	1	2[O], 2[C],
TRP	199	CZ2	4	1	2[C], 2[O],
TRP	199	CB	1	1	1[C],
TRP	199	CE3	4	1	2[C], 2[O],
TRP	199	CD1	4	1	2[C], 2[O],
TRP	199	CD2	4	1	2[O], 2[C],
TRP	199	CZ3	4	1	2[O], 2[C],
TYR	200	O	2	1	2[C],
TYR	200	C	2	1	2[C],
PRO	201	CG	2	1	1[O], 1[C],
PRO	201	CB	3	1	2[C], 1[O],
PRO	201	CA	3	1	1[O], 2[C],
PRO	201	N	3	1	2[C], 1[O],
PRO	201	CD	2	1	1[O], 1[C],
LEU	239	CD2	2	1	1[C], 1[O],
LEU	239	CB	3	1	2[C], 1[O],
LEU	239	CD1	4	1	2[C], 2[O],
LEU	239	CA	2	1	1[O], 1[C],
LEU	239	CG	3	1	2[C], 1[O],
GLY	241	C	1	1	1[C],
GLY	241	O	2	1	1[O], 1[C],
CYS	242	CA	2	1	2[C],
CYS	242	SG	4	1	2[C], 2[O],
CYS	242	N	1	1	1[C],
CYS	242	CB	4	1	2[C], 2[O],
Total = 126


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