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 :C4_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 C4_S1
Complex: COA_A_3(4EAB) / Model_135(4EAB/A) = [3.7]	Download	1491.82	18.42	MDSKTNSLLKYTSDPYIIIGAGGHAKVIIETLRLENKLIYGFFDDKQNKMQDLKYLGKINELNSWADSKKKIYKFIVAIGDCVVRKKIIKKLNMPSEQYGIAVHPSAIVAKEISIGYGTVIFANAVINPDAVIGEHAIINTGSIVEHDCRINNYVHLSPGVCLAGGVHVGVGTQIGIGSQCIQMKKIGSWCMIGAGSTIVKDIPSHSLAYGNPAKIKKEGINFEF
Consensus [pKd Mean = 3.70]	-	1491 (s=0)	18 (s=0)	MDSKTNSLLKYTSDPYIIIGAGGHAKVIIETLRLENKLIYGFFDDKQNKMQDLKYLGKINELNSWADSKKKIYKFIVAIGDCVVRKKIIKKLNMPSEQYGIAVHPSAIVAKEISIGYGTVIFANAVINPDAVIGEHAIINTGSIVEHDCRINNYVHLSPGVCLAGGVHVGVGTQIGIGSQCIQMKKIGSWCMIGAGSTIVKDIPSHSLAYGNPAKIKKEGINFEF

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]
HIS	24	ND1	2	1	1[C], 1[S],
HIS	24	CG	1	1	1[S],
HIS	24	CE1	1	1	1[S],
PHE	122	CZ	1	1	1[S],
PHE	122	CE1	1	1	1[S],
PHE	122	CE2	1	1	1[S],
PHE	122	CD1	1	1	1[S],
ILE	138	CG2	1	1	1[S],
ILE	138	CD1	1	1	1[S],
ASN	140	ND2	3	1	2[C], 1[S],
ASN	140	OD1	4	1	1[S], 1[N], 2[C],
ASN	140	CG	3	1	2[C], 1[S],
THR	141	OG1	1	1	1[S],
HIS	156	ND1	6	1	1[N], 3[C], 1[O], 1[S],
HIS	156	CD2	4	1	1[N], 2[C], 1[S],
HIS	156	CE1	7	1	1[N], 4[C], 1[O], 1[S],
HIS	156	NE2	6	1	1[S], 3[C], 1[N], 1[O],
HIS	156	CG	4	1	2[C], 1[N], 1[S],
SER	158	OG	9	1	1[S], 1[O], 5[C], 2[N],
PRO	159	CD	7	1	1[S], 1[O], 1[N], 4[C],
PRO	159	CG	6	1	1[N], 3[C], 1[O], 1[S],
VAL	161	CG1	2	1	1[C], 1[O],
GLN	174	CD	11	1	2[N], 7[C], 1[O], 1[S],
GLN	174	NE2	11	1	2[N], 7[C], 1[O], 1[S],
GLN	174	OE1	9	1	2[N], 6[C], 1[O],
GLN	174	CG	10	1	1[S], 2[N], 6[C], 1[O],
ILE	175	CG2	1	1	1[O],
ILE	177	CG1	10	1	2[O], 5[C], 2[N], 1[S],
ILE	177	CD1	9	1	2[N], 5[C], 1[O], 1[S],
ILE	177	CG2	8	1	1[O], 1[N], 5[C], 1[S],
SER	179	OG	5	1	2[O], 1[N], 2[C],
MET	192	SD	16	1	1[P], 5[O], 9[C], 1[N],
MET	192	CE	15	1	3[O], 1[P], 2[N], 9[C],
MET	192	CG	13	1	3[O], 1[N], 9[C],
ILE	193	CG2	1	1	1[N],
SER	197	OG	12	1	1[O], 4[N], 7[C],
LEU	208	CD1	19	1	10[C], 3[N], 1[P], 5[O],
LEU	208	CG	15	1	6[O], 1[P], 1[N], 7[C],
LEU	208	CD2	23	1	8[O], 2[P], 2[N], 11[C],
TYR	210	CE1	20	1	4[O], 5[N], 11[C],
TYR	210	CD1	19	1	3[O], 5[N], 11[C],
TYR	210	CD2	20	1	2[O], 5[N], 13[C],
TYR	210	CG	21	1	14[C], 5[N], 2[O],
TYR	210	CE2	16	1	2[O], 4[N], 10[C],
TYR	210	CZ	18	1	11[C], 4[N], 3[O],
LYS	217	CE	22	1	9[O], 3[P], 9[C], 1[N],
LYS	217	NZ	29	1	11[C], 3[N], 3[P], 12[O],
LYS	217	CG	9	1	1[N], 5[C], 3[O],
LYS	217	CD	8	1	3[C], 1[P], 4[O],
Total = 49

Download csv file of statistical distribution of contacts