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 :C2_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 C2_S1
Complex: CIT_A_4(3OBH) / Model_37(3OBH/A) = [3.2]	Download	734.08	8.50	MAQEFSYEIVEEIAILSENNKGWRKELNLVSWNGRPPKFDLRDWAPDHEKMGKGLTLTNEEFEQLQKAIENM
Consensus [pKd Mean = 3.20]	-	734 (s=0)	8 (s=0)	MAQEFSYEIVEEIAILSENNKGWRKELNLVSWNGRPPKFDLRDWAPDHEKMGKGLTLTNEEFEQLQKAIENM

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]
SER	17	OG	1	1	1[O],
ASN	19	OD1	9	1	4[C], 5[O],
ASN	19	ND2	12	1	6[O], 6[C],
ASN	19	CG	10	1	5[C], 5[O],
LYS	21	CE	3	1	1[C], 2[O],
LYS	21	CD	5	1	3[O], 2[C],
LYS	21	NZ	5	1	2[C], 3[O],
LYS	21	CG	6	1	3[C], 3[O],
TRP	23	CG	13	1	6[C], 7[O],
TRP	23	CE3	13	1	7[O], 6[C],
TRP	23	CZ3	13	1	6[C], 7[O],
TRP	23	NE1	11	1	5[O], 6[C],
TRP	23	CD2	13	1	7[O], 6[C],
TRP	23	CE2	13	1	6[C], 7[O],
TRP	23	CD1	11	1	6[C], 5[O],
TRP	23	CZ2	13	1	6[C], 7[O],
LYS	25	CE	8	1	4[O], 4[C],
LYS	25	NZ	7	1	4[C], 3[O],
LYS	25	CD	4	1	1[C], 3[O],
LYS	25	CG	4	1	1[C], 3[O],
ARG	42	CG	1	1	1[O],
ASP	43	OD1	12	1	6[O], 6[C],
ASP	43	OD2	13	1	6[C], 7[O],
ASP	43	CG	13	1	7[O], 6[C],
PRO	46	CD	2	1	2[O],
LYS	50	CG	4	1	2[O], 2[C],
LYS	50	CD	1	1	1[O],
LYS	50	CE	2	1	1[C], 1[O],
LYS	50	NZ	4	1	2[O], 2[C],
MET	51	CG	1	1	1[O],
LYS	53	CE	10	1	5[C], 5[O],
LYS	53	CD	8	1	4[O], 4[C],
LYS	53	NZ	10	1	5[O], 5[C],
LYS	53	CG	8	1	4[O], 4[C],
Total = 34

Download csv file of statistical distribution of contacts