Atome 2 Filter


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

Prediction Binding Site :

Binding Site Prediction
[Download fasta file] - [Download text file]
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: URA_A_5(3LOC) / Model_3(3LOC/A) = [3.1]	Download	192.42	68.64	MEQKKSTQKRNQLLAAALDVFSLYGFSGASLDEIAQLADMHKSNIFYYYENKESLYVEVLTTVLQKWLAPLQTLEAELEPAEALSHYLIQKIELSRSQPKASRLFALEIIQGAPHILPILKGPLKKLFKRKAKVIQTWQEQGKISPDIDPELLILNIWGLTQNYADFATQMEMVTGKTLRNRSMFQRSIEHTVHMMLYGVLPR
Consensus [pKd Mean = 3.10]	-	192 (s=0)	68 (s=0)	MEQKKSTQKRNQLLAAALDVFSLYGFSGASLDEIAQLADMHKSNIFYYYENKESLYVEVLTTVLQKWLAPLQTLEAELEPAEALSHYLIQKIELSRSQPKASRLFALEIIQGAPHILPILKGPLKKLFKRKAKVIQTWQEQGKISPDIDPELLILNIWGLTQNYADFATQMEMVTGKTLRNRSMFQRSIEHTVHMMLYGVLPR

Statistical distribution of contacts between receptors and ligands in all complexes :
(only contacts < 8A are taken into consideration)

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	64	CG	3	1	1[N], 2[C],
LEU	64	CD1	7	1	1[O], 4[C], 2[N],
LEU	64	CA	2	1	2[C],
LEU	64	O	2	1	2[C],
TRP	67	NE1	4	1	1[N], 1[O], 2[C],
TRP	67	CZ3	8	1	2[N], 2[O], 4[C],
TRP	67	CB	7	1	1[O], 4[C], 2[N],
TRP	67	CZ2	7	1	2[N], 3[C], 2[O],
TRP	67	CD1	4	1	1[N], 2[C], 1[O],
TRP	67	N	1	1	1[O],
TRP	67	CD2	8	1	2[O], 4[C], 2[N],
TRP	67	CE2	8	1	2[N], 2[O], 4[C],
TRP	67	O	3	1	2[C], 1[O],
TRP	67	CA	3	1	2[C], 1[O],
TRP	67	CE3	8	1	4[C], 2[O], 2[N],
TRP	67	C	4	1	3[C], 1[O],
TRP	67	CG	7	1	4[C], 1[O], 2[N],
LEU	68	CA	2	1	1[O], 1[C],
LEU	68	CD2	5	1	1[N], 3[C], 1[O],
LEU	68	CB	2	1	2[C],
LEU	68	CG	5	1	1[O], 3[C], 1[N],
LEU	68	CD1	2	1	2[C],
LEU	68	N	4	1	3[C], 1[O],
TYR	87	CE2	1	1	1[O],
TYR	87	CZ	1	1	1[O],
LYS	91	NZ	8	1	2[N], 2[O], 4[C],
LYS	91	CG	2	1	1[C], 1[O],
LYS	91	CD	4	1	1[N], 2[C], 1[O],
LYS	91	CB	1	1	1[O],
LYS	91	CE	5	1	3[C], 1[O], 1[N],
PHE	105	CD1	4	1	2[N], 1[O], 1[C],
PHE	105	CD2	3	1	1[N], 1[O], 1[C],
PHE	105	CG	3	1	1[N], 1[C], 1[O],
PHE	105	CE1	5	1	1[O], 2[C], 2[N],
PHE	105	CZ	5	1	2[C], 1[O], 2[N],
PHE	105	CE2	4	1	1[N], 1[O], 2[C],
ILE	109	CD1	1	1	1[O],
LEU	124	CG	2	1	1[N], 1[C],
LEU	124	CD1	3	1	1[N], 2[C],
LEU	124	CD2	2	1	1[N], 1[C],
TRP	158	CB	8	1	2[O], 4[C], 2[N],
TRP	158	CD1	8	1	2[N], 4[C], 2[O],
TRP	158	CD2	8	1	2[N], 4[C], 2[O],
TRP	158	CE2	8	1	2[N], 2[O], 4[C],
TRP	158	N	2	1	1[N], 1[O],
TRP	158	NE1	8	1	2[N], 4[C], 2[O],
TRP	158	CZ2	8	1	2[N], 2[O], 4[C],
TRP	158	C	2	1	1[N], 1[O],
TRP	158	CG	8	1	4[C], 2[O], 2[N],
TRP	158	CZ3	8	1	4[C], 2[O], 2[N],
TRP	158	CE3	8	1	2[N], 2[O], 4[C],
TRP	158	O	2	1	1[N], 1[O],
TRP	158	CA	5	1	1[N], 2[C], 2[O],
THR	161	OG1	1	1	1[O],
GLN	162	CD	8	1	2[O], 4[C], 2[N],
GLN	162	NE2	7	1	2[N], 2[O], 3[C],
GLN	162	OE1	8	1	2[N], 2[O], 4[C],
GLN	162	CG	5	1	1[N], 2[C], 2[O],
GLN	162	CB	1	1	1[N],
Total = 59

Download csv file of statistical distribution of contacts