Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: NAD_A_3(3KEO) / Model_1(3KEO/A) = [9.8]	Download	1510.42	34.38	MKDKQFAIPKATAKRLSLYYRIFKRFHAEKIERANSKQIAEAIGIDSATVRRDFSYFGELGRRGFGYDVKKLMTFFADLLNDNSITNVMLVGIGNMGHALLHYRFHERNKMKIIMAFDLDDHPEVGTQTPDGIPIYGISQIKDKIKDTDVKTAILTVPSVKSQEVANLLVDAGVKGILSFSPVHLHLPKDVVVQYVDLTSELQTLLYFMRKED
Consensus [pKd Mean = 9.80]	-	1510 (s=0)	34 (s=0)	MKDKQFAIPKATAKRLSLYYRIFKRFHAEKIERANSKQIAEAIGIDSATVRRDFSYFGELGRRGFGYDVKKLMTFFADLLNDNSITNVMLVGIGNMGHALLHYRFHERNKMKIIMAFDLDDHPEVGTQTPDGIPIYGISQIKDKIKDTDVKTAILTVPSVKSQEVANLLVDAGVKGILSFSPVHLHLPKDVVVQYVDLTSELQTLLYFMRKED

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	90	CD2	2	1	1[O], 1[C],
VAL	91	CG1	13	1	5[N], 7[C], 1[O],
VAL	91	CG2	3	1	2[N], 1[C],
ILE	93	CG1	10	1	1[N], 6[C], 3[O],
ILE	93	CD1	6	1	1[N], 1[O], 4[C],
ILE	93	CG2	8	1	4[O], 4[C],
ASN	95	OD1	13	1	2[P], 8[O], 2[C], 1[N],
ASN	95	ND2	23	1	10[O], 10[C], 1[N], 2[P],
ASN	95	CG	19	1	7[C], 9[O], 1[N], 2[P],
MET	96	SD	17	1	2[N], 5[O], 9[C], 1[P],
MET	96	CE	18	1	5[O], 10[C], 2[N], 1[P],
MET	96	CG	20	1	2[N], 11[C], 6[O], 1[P],
LEU	100	CD1	1	1	1[O],
PHE	117	CD1	3	1	2[N], 1[C],
PHE	117	CD2	1	1	1[C],
PHE	117	CG	3	1	1[C], 2[N],
ASP	118	CG	19	1	5[N], 4[O], 10[C],
ASP	118	OD2	19	1	4[O], 10[C], 5[N],
ASP	118	OD1	21	1	1[P], 6[O], 10[C], 4[N],
LEU	119	CG	18	1	5[N], 10[C], 3[O],
LEU	119	CD1	18	1	5[N], 3[O], 10[C],
LEU	119	CD2	17	1	5[N], 9[C], 3[O],
ASP	120	OD1	4	1	2[C], 2[N],
HIS	122	CD2	13	1	2[N], 7[C], 4[O],
HIS	122	CE1	6	1	2[O], 4[C],
HIS	122	NE2	10	1	4[O], 5[C], 1[N],
HIS	122	CG	10	1	2[N], 5[C], 3[O],
HIS	122	ND1	6	1	4[C], 2[O],
PRO	123	CD	2	1	2[O],
GLU	124	CG	1	1	1[O],
VAL	125	CG2	2	1	1[N], 1[C],
ILE	138	CD1	7	1	4[C], 3[N],
ILE	138	CG2	11	1	6[C], 5[N],
ILE	138	CG1	9	1	5[N], 4[C],
LEU	155	CD1	8	1	3[N], 1[O], 4[C],
LEU	155	CG	2	1	1[C], 1[O],
THR	156	CG2	20	1	1[P], 1[N], 6[O], 12[C],
THR	156	OG1	18	1	1[N], 8[C], 7[O], 2[P],
VAL	157	CG1	22	1	5[N], 5[O], 12[C],
VAL	157	CG2	21	1	4[O], 12[C], 5[N],
PRO	158	CD	33	1	5[N], 14[C], 12[O], 2[P],
PRO	158	CG	32	1	4[N], 14[C], 12[O], 2[P],
SER	159	OG	15	1	1[P], 7[C], 6[O], 1[N],
VAL	160	CG2	3	1	1[O], 1[C], 1[N],
LYS	161	NZ	5	1	3[C], 2[N],
LYS	161	CE	7	1	3[N], 4[C],
LYS	161	CD	9	1	4[N], 5[C],
LYS	161	CG	15	1	9[C], 1[O], 5[N],
SER	162	OG	3	1	2[C], 1[O],
GLU	164	CG	2	1	1[N], 1[C],
GLU	164	OE1	1	1	1[N],
GLU	164	OE2	5	1	3[N], 2[C],
GLU	164	CD	3	1	1[C], 2[N],
VAL	165	CG1	11	1	5[N], 1[O], 5[C],
VAL	165	CG2	12	1	6[C], 1[O], 5[N],
LEU	168	CD2	1	1	1[N],
LEU	168	CD1	5	1	2[N], 3[C],
LEU	168	CG	3	1	1[C], 2[N],
LEU	169	CD2	2	1	1[N], 1[C],
SER	179	OG	5	1	2[O], 3[C],
PHE	180	CD2	18	1	2[N], 11[C], 5[O],
PHE	180	CG	17	1	1[N], 5[O], 11[C],
PHE	180	CE2	11	1	2[O], 8[C], 1[N],
PHE	180	CD1	10	1	1[O], 8[C], 1[N],
PHE	180	CE1	7	1	1[N], 5[C], 1[O],
PHE	180	CZ	8	1	6[C], 1[O], 1[N],
SER	181	OG	14	1	1[P], 7[C], 5[O], 1[N],
PRO	182	CD	15	1	1[N], 4[O], 10[C],
PRO	182	CG	12	1	1[N], 3[O], 8[C],
VAL	183	CG1	1	1	1[O],
VAL	183	CG2	4	1	2[O], 2[C],
VAL	196	CG2	1	1	1[C],
VAL	196	CG1	5	1	4[C], 1[N],
ASP	197	OD1	2	1	2[C],
LEU	198	CG	9	1	1[O], 7[C], 1[N],
LEU	198	CD2	6	1	1[N], 4[C], 1[O],
LEU	198	CD1	10	1	2[N], 1[O], 7[C],
THR	199	OG1	2	1	2[C],
Total = 78


Binding Site Information :		Doc...
Information extracted from the bests complexes created by comparative docking.