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 :C3_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 C3_S1
Complex: HPD_B_6(1UB3) / Model_29(1UB3/B) = [3.3]	Download	364.82	13.05	MKLNKYIDHTLLKQDAKKKQIDSLLSEAREYGFASVCVNPTWVEHAKKGLEGTDVKVCTVVGFPLGATTSAVKAFETKEAIQNGADEIDMVINVGALKSGNLALVESDIRAVVEASGDKLVKVIIEACLLTDQEKIVVCQLAQKAGADFVKTSTGFSTGGATIADVTLMRETVGSDMGVKAAGGARSYADALAFVEAGATRIGTSAGVAILKGELADGDY
Consensus [pKd Mean = 3.30]	-	364 (s=0)	13 (s=0)	MKLNKYIDHTLLKQDAKKKQIDSLLSEAREYGFASVCVNPTWVEHAKKGLEGTDVKVCTVVGFPLGATTSAVKAFETKEAIQNGADEIDMVINVGALKSGNLALVESDIRAVVEASGDKLVKVIIEACLLTDQEKIVVCQLAQKAGADFVKTSTGFSTGGATIADVTLMRETVGSDMGVKAAGGARSYADALAFVEAGATRIGTSAGVAILKGELADGDY

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]
ASP	8	OD2	5	1	2[O], 3[C],
ASP	8	CG	4	1	2[O], 2[C],
THR	10	OG1	13	1	5[C], 7[O], 1[P],
THR	10	CG2	13	1	5[C], 7[O], 1[P],
LEU	12	CD1	11	1	5[C], 5[O], 1[P],
LEU	12	CD2	8	1	5[C], 3[O],
LEU	12	CG	11	1	5[O], 1[P], 5[C],
CYS	37	SG	8	1	5[C], 3[O],
CYS	58	SG	1	1	1[O],
THR	59	OG1	1	1	1[O],
VAL	60	CG1	7	1	4[C], 3[O],
VAL	60	CG2	5	1	2[O], 3[C],
PHE	63	CD2	6	1	2[O], 4[C],
PHE	63	CG	6	1	4[C], 2[O],
PHE	63	CE1	9	1	5[C], 4[O],
PHE	63	CE2	8	1	5[C], 3[O],
PHE	63	CD1	7	1	4[C], 3[O],
PHE	63	CZ	9	1	4[O], 5[C],
ASP	89	OD1	4	1	2[O], 2[C],
ASP	89	OD2	7	1	3[O], 4[C],
ASP	89	CG	5	1	3[C], 2[O],
VAL	91	CG2	3	1	1[O], 2[C],
LYS	122	CE	2	1	1[O], 1[C],
LYS	122	CD	2	1	1[C], 1[O],
LYS	122	CG	1	1	1[C],
LYS	122	NZ	2	1	1[C], 1[O],
ILE	124	CD1	7	1	4[C], 3[O],
ILE	124	CG2	5	1	3[C], 2[O],
ILE	124	CG1	6	1	2[O], 4[C],
LYS	151	NZ	9	1	4[O], 5[C],
LYS	151	CD	8	1	3[O], 5[C],
LYS	151	CG	7	1	3[O], 4[C],
LYS	151	CE	9	1	5[C], 4[O],
THR	152	OG1	1	1	1[O],
SER	153	OG	4	1	2[C], 2[O],
THR	154	CG2	6	1	4[C], 2[O],
THR	154	OG1	7	1	2[O], 5[C],
PHE	156	CE1	12	1	5[C], 6[O], 1[P],
PHE	156	CD1	11	1	5[O], 1[P], 5[C],
PHE	156	CZ	8	1	4[C], 3[O], 1[P],
PHE	156	CD2	1	1	1[O],
PHE	156	CG	6	1	3[O], 3[C],
PHE	156	CE2	2	1	2[O],
LYS	180	CD	6	1	4[C], 2[O],
LYS	180	NZ	8	1	5[C], 3[O],
LYS	180	CG	5	1	2[O], 3[C],
LYS	180	CE	8	1	3[O], 5[C],
ARG	186	CZ	7	1	4[O], 1[P], 2[C],
ARG	186	CG	4	1	1[P], 3[O],
ARG	186	NE	6	1	1[P], 4[O], 1[C],
ARG	186	CD	5	1	1[P], 4[O],
ILE	202	CG2	2	1	2[O],
THR	204	OG1	9	1	3[C], 5[O], 1[P],
THR	204	CG2	9	1	1[P], 5[O], 3[C],
SER	205	OG	11	1	6[O], 1[P], 4[C],
ILE	210	CD1	1	1	1[O],
Total = 56

Download csv file of statistical distribution of contacts