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: ACP_A_4(5X40) / Model_16(5X40/A) = [5.6]	Download	534.46	11.29	MRYIEISDLTFYYDDEPVLEDVSYHVDAGEFVILTGENGAAKSTLVKASLGLLKPSKGMIKIAEKNQEGKKLSIGYIPQQVASFNAGFPSTVIELVRSGRYPRGRWFKRLSEKDHQHVQRALEAVGMWDMRNRRIGELSGGQKQRISLARIFATDPDLFVLDEPTTGMDEESRNEFYRLLRHSAHVHGKSVLMITHDHEDIKQYADRQIRLVRKEDSQWRCFHMNS
Consensus [pKd Mean = 5.60]	-	534 (s=0)	11 (s=0)	MRYIEISDLTFYYDDEPVLEDVSYHVDAGEFVILTGENGAAKSTLVKASLGLLKPSKGMIKIAEKNQEGKKLSIGYIPQQVASFNAGFPSTVIELVRSGRYPRGRWFKRLSEKDHQHVQRALEAVGMWDMRNRRIGELSGGQKQRISLARIFATDPDLFVLDEPTTGMDEESRNEFYRLLRHSAHVHGKSVLMITHDHEDIKQYADRQIRLVRKEDSQWRCFHMNS

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	19	CD1	1	1	1[O],
LEU	19	CG	4	1	2[C], 2[O],
LEU	19	CD2	8	1	5[O], 1[P], 2[C],
LEU	34	CG	2	1	2[O],
LEU	34	CD2	3	1	2[O], 1[P],
LEU	34	CD1	1	1	1[O],
ASN	38	CG	9	1	1[C], 2[P], 6[O],
ASN	38	OD1	6	1	1[C], 2[P], 3[O],
ASN	38	ND2	9	1	1[C], 2[P], 6[O],
LYS	42	CG	13	1	3[P], 1[C], 9[O],
LYS	42	CD	11	1	7[O], 3[P], 1[C],
LYS	42	NZ	13	1	9[O], 3[P], 1[C],
LYS	42	CE	12	1	8[O], 3[P], 1[C],
SER	43	OG	16	1	1[N], 3[C], 3[P], 9[O],
THR	44	CG2	16	1	2[N], 7[C], 1[P], 6[O],
THR	44	OG1	27	1	5[N], 2[P], 11[C], 9[O],
VAL	46	CG2	1	1	1[O],
LYS	47	CD	6	1	2[N], 1[P], 1[C], 2[O],
LYS	47	CG	2	1	2[O],
LYS	47	CE	8	1	2[N], 2[O], 3[C], 1[P],
LYS	47	NZ	11	1	4[N], 4[C], 1[P], 2[O],
LEU	53	CD1	5	1	2[N], 2[C], 1[O],
LEU	53	CD2	1	1	1[N],
GLN	79	OE1	13	1	9[O], 3[P], 1[C],
GLN	79	NE2	11	1	3[P], 1[C], 7[O],
GLN	79	CD	12	1	8[O], 3[P], 1[C],
GLN	79	CG	8	1	1[C], 2[P], 5[O],
GLN	80	NE2	1	1	1[O],
ASP	162	OD2	11	1	1[C], 3[P], 7[O],
ASP	162	OD1	11	1	3[P], 1[C], 7[O],
ASP	162	CG	9	1	6[O], 2[P], 1[C],
GLU	163	OE1	7	1	4[O], 1[C], 2[P],
GLU	163	CD	8	1	5[O], 1[C], 2[P],
GLU	163	CG	8	1	1[C], 2[P], 5[O],
GLU	163	OE2	11	1	1[C], 3[P], 7[O],
ILE	194	CG2	9	1	6[O], 2[P], 1[C],
ILE	194	CG1	5	1	4[O], 1[P],
ILE	194	CD1	11	1	1[C], 3[P], 7[O],
HIS	196	CG	6	1	4[O], 1[C], 1[P],
HIS	196	CD2	8	1	5[O], 2[P], 1[C],
HIS	196	ND1	7	1	1[C], 2[P], 4[O],
HIS	196	CE1	9	1	2[P], 1[C], 6[O],
HIS	196	NE2	9	1	1[C], 2[P], 6[O],
Total = 43

Download csv file of statistical distribution of contacts