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 :C6_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 C6_S1
Complex: TAR_A_3(5COM) / Model_2(5COM/A) = [3.3]	Download	571.68	58.00	MINQKEGDFLRTYENKEELKAEIEKTFEKYILEFDNIPENLKDKRADEVDRTPAENLAYQVGWTNLVLKWEEDERKGLQVKTPSDKFKWNQLGELYQWFTDTYAHLSLQELKAKLNENINSISAMIDSLSEEELFEPHMRKWADEATKTATWEVYKFIHVNTVAPFGTFRTKIRKWKKIVL
Consensus [pKd Mean = 3.30]	-	571 (s=0)	58 (s=0)	MINQKEGDFLRTYENKEELKAEIEKTFEKYILEFDNIPENLKDKRADEVDRTPAENLAYQVGWTNLVLKWEEDERKGLQVKTPSDKFKWNQLGELYQWFTDTYAHLSLQELKAKLNENINSISAMIDSLSEEELFEPHMRKWADEATKTATWEVYKFIHVNTVAPFGTFRTKIRKWKKIVL

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]
TYR	59	CD1	4	1	1[C], 3[O],
TYR	59	CZ	5	1	2[C], 3[O],
TYR	59	CE1	5	1	3[O], 2[C],
TYR	59	CD2	3	1	2[O], 1[C],
TYR	59	CE2	5	1	3[O], 2[C],
TRP	63	CD2	10	1	4[C], 6[O],
TRP	63	NE1	10	1	6[O], 4[C],
TRP	63	CZ2	10	1	4[C], 6[O],
TRP	63	CE3	10	1	6[O], 4[C],
TRP	63	CZ3	10	1	4[C], 6[O],
TRP	63	CG	10	1	4[C], 6[O],
TRP	63	CD1	9	1	4[C], 5[O],
TRP	63	CE2	10	1	6[O], 4[C],
LEU	66	CD1	2	1	2[O],
VAL	67	CG2	6	1	3[C], 3[O],
VAL	67	CG1	1	1	1[O],
TRP	70	NE1	1	1	1[O],
TRP	70	CE3	4	1	1[C], 3[O],
TRP	70	CZ2	6	1	3[C], 3[O],
TRP	70	CZ3	7	1	4[O], 3[C],
TRP	70	CD2	3	1	2[O], 1[C],
TRP	70	CE2	4	1	3[O], 1[C],
THR	82	OG1	2	1	2[O],
THR	82	CG2	1	1	1[O],
TRP	89	CZ3	10	1	6[O], 4[C],
TRP	89	CE3	9	1	4[C], 5[O],
TRP	89	CG	3	1	1[C], 2[O],
TRP	89	CD1	1	1	1[O],
TRP	89	CD2	8	1	3[C], 5[O],
TRP	89	NE1	3	1	2[O], 1[C],
TRP	89	CE2	7	1	3[C], 4[O],
TRP	89	CZ2	9	1	5[O], 4[C],
LEU	92	CD2	9	1	4[C], 5[O],
LEU	92	CD1	10	1	6[O], 4[C],
LEU	92	CG	9	1	5[O], 4[C],
LEU	95	CD2	3	1	3[O],
TYR	96	CG	1	1	1[O],
TYR	96	CE1	5	1	3[O], 2[C],
TYR	96	CZ	6	1	2[C], 4[O],
TYR	96	CD2	1	1	1[O],
TYR	96	CD1	3	1	2[O], 1[C],
TYR	96	CE2	4	1	3[O], 1[C],
PHE	99	CE2	2	1	2[O],
PHE	99	CZ	1	1	1[O],
TRP	142	CZ3	3	1	2[O], 1[C],
TRP	142	CE3	2	1	2[O],
THR	147	OG1	3	1	1[C], 2[O],
THR	147	CG2	7	1	3[C], 4[O],
TRP	152	CD1	1	1	1[O],
TRP	152	CE2	5	1	2[C], 3[O],
TRP	152	CG	4	1	2[C], 2[O],
TRP	152	NE1	3	1	2[O], 1[C],
TRP	152	CD2	6	1	3[O], 3[C],
TRP	152	CZ2	9	1	5[O], 4[C],
TRP	152	CE3	9	1	4[C], 5[O],
TRP	152	CZ3	10	1	4[C], 6[O],
PHE	157	CE1	8	1	4[O], 4[C],
PHE	157	CE2	5	1	3[O], 2[C],
PHE	157	CZ	7	1	4[O], 3[C],
PHE	157	CG	7	1	4[O], 3[C],
PHE	157	CD2	5	1	3[O], 2[C],
PHE	157	CD1	10	1	4[C], 6[O],
VAL	160	CG2	10	1	4[C], 6[O],
VAL	160	CG1	10	1	6[O], 4[C],
ASN	161	ND2	10	1	4[C], 6[O],
ASN	161	CG	10	1	6[O], 4[C],
ASN	161	OD1	10	1	4[C], 6[O],
PRO	165	CG	5	1	3[O], 2[C],
PRO	165	CD	3	1	1[O], 2[C],
PHE	169	CE1	1	1	1[O],
Total = 70

Download csv file of statistical distribution of contacts