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: ATP_J_5(4YMV) / Model_9(4YMV/J) = [4.8]	Download	886.87	3.69	MLRTEQLGFWYQDPQDALYKDVELNFEAGKMYAILGASGSGKTTFLSLISGLDAPKEGKVYYQDRSLNKIGLRSYRKNDVSIIFQAYNLLPYLSALDNVIAAMEITKTKQENYRQVALDRLARVGIDEILAKKQVTKLSGGQQQRVAIVRAICCEHQLIVADEPTGNLDETTSQDIVKLFQEIAHEQNRCIIIVTHEIEVAKSCDEVFELKNKKFQKIEV
Consensus [pKd Mean = 4.80]	-	886 (s=0)	3 (s=0)	MLRTEQLGFWYQDPQDALYKDVELNFEAGKMYAILGASGSGKTTFLSLISGLDAPKEGKVYYQDRSLNKIGLRSYRKNDVSIIFQAYNLLPYLSALDNVIAAMEITKTKQENYRQVALDRLARVGIDEILAKKQVTKLSGGQQQRVAIVRAICCEHQLIVADEPTGNLDETTSQDIVKLFQEIAHEQNRCIIIVTHEIEVAKSCDEVFELKNKKFQKIEV

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	18	CD1	19	1	10[C], 4[O], 5[N],
LEU	18	CG	20	1	5[N], 5[O], 10[C],
LEU	18	CD2	22	1	1[P], 5[N], 6[O], 10[C],
ILE	34	CG2	2	1	2[O],
SER	38	OG	22	1	5[C], 13[O], 1[N], 3[P],
SER	40	OG	17	1	3[C], 3[P], 11[O],
LYS	42	NZ	17	1	11[O], 3[P], 3[C],
LYS	42	CG	17	1	3[C], 11[O], 3[P],
LYS	42	CE	17	1	11[O], 3[P], 3[C],
LYS	42	CD	16	1	3[P], 10[O], 3[C],
THR	43	OG1	23	1	3[P], 2[N], 13[O], 5[C],
THR	43	CG2	23	1	7[C], 3[P], 2[N], 11[O],
THR	44	OG1	24	1	10[C], 8[O], 5[N], 1[P],
THR	44	CG2	17	1	10[C], 4[N], 3[O],
SER	47	OG	4	1	1[N], 3[C],
ASP	53	OD1	4	1	2[C], 2[N],
ASP	53	OD2	8	1	4[C], 3[N], 1[O],
ASP	53	CG	4	1	2[C], 2[N],
GLN	85	CD	6	1	1[P], 5[O],
GLN	85	NE2	5	1	1[P], 4[O],
GLN	85	OE1	10	1	2[P], 7[O], 1[C],
GLN	85	CG	4	1	3[O], 1[P],
ASP	162	CG	9	1	1[C], 7[O], 1[P],
ASP	162	OD2	15	1	2[P], 9[O], 4[C],
ASP	162	OD1	11	1	7[O], 1[P], 3[C],
GLU	163	OE2	15	1	11[O], 3[P], 1[C],
GLU	163	OE1	19	1	4[C], 12[O], 3[P],
GLU	163	CD	16	1	3[P], 12[O], 1[C],
GLU	163	CG	12	1	9[O], 3[P],
ASN	167	OD1	1	1	1[O],
ASN	167	CG	1	1	1[O],
ASN	167	ND2	1	1	1[O],
VAL	194	CG1	15	1	10[O], 3[P], 2[C],
VAL	194	CG2	8	1	2[P], 5[O], 1[C],
HIS	196	ND1	8	1	6[O], 2[P],
HIS	196	CD2	11	1	8[O], 3[P],
HIS	196	NE2	14	1	3[P], 11[O],
HIS	196	CG	8	1	6[O], 2[P],
HIS	196	CE1	11	1	3[P], 8[O],
Total = 39

Download csv file of statistical distribution of contacts