Atome 2 Filter

Binding Site Prediction
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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: NAD_F_6(1KEP) / Model_1(1KEP/A) = [12.6]	Download	1163.93	10.09	MTEYKNIIVTGGAGFIGSNFVHYVYENFPDVHVTVLDKLTYAGNRANIEEILGNRVELVVGDIADAELVDKLAAQADAIVHYAAESHNDNSLNDPSPFIHTNFIGTYTLLEAARKYDIRFHHVSTDEVYGDLPLREDLPGHGEGPGEKFTAETKYNPSSPYSSTKAASDLIVKAWVRSFGVKATISNCSNNYGPYQHIEKFIPRQITNILSGIKPKLYGEGKNVRDWIHTNDHSSGVWTILTKGQIGETYLIGADGEKNNKEVLELILKEMGQAADAYDHVTDRAGHDLRYAIDASKLRDELGWKPEFTNFEAGLKATIKWYTDNQEWWKAEKEAVEANYAKTQEIITV
Consensus [pKd Mean = 12.60]	-	1163 (s=0)	10 (s=0)	MTEYKNIIVTGGAGFIGSNFVHYVYENFPDVHVTVLDKLTYAGNRANIEEILGNRVELVVGDIADAELVDKLAAQADAIVHYAAESHNDNSLNDPSPFIHTNFIGTYTLLEAARKYDIRFHHVSTDEVYGDLPLREDLPGHGEGPGEKFTAETKYNPSSPYSSTKAASDLIVKAWVRSFGVKATISNCSNNYGPYQHIEKFIPRQITNILSGIKPKLYGEGKNVRDWIHTNDHSSGVWTILTKGQIGETYLIGADGEKNNKEVLELILKEMGQAADAYDHVTDRAGHDLRYAIDASKLRDELGWKPEFTNFEAGLKATIKWYTDNQEWWKAEKEAVEANYAKTQEIITV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	10	OG1	12	1	2[O], 3[N], 7[C],
THR	10	CG2	3	1	2[N], 1[C],
PHE	15	CE1	7	1	1[P], 4[O], 1[C], 1[N],
PHE	15	CG	15	1	2[P], 8[O], 4[C], 1[N],
PHE	15	CD2	19	1	6[C], 2[N], 2[P], 9[O],
PHE	15	CZ	9	1	2[C], 1[N], 5[O], 1[P],
PHE	15	CE2	15	1	5[C], 2[N], 2[P], 6[O],
PHE	15	CD1	11	1	1[C], 1[N], 7[O], 2[P],
ILE	16	CG1	23	1	2[N], 11[C], 2[P], 8[O],
ILE	16	CG2	22	1	11[C], 2[N], 1[P], 8[O],
ILE	16	CD1	25	1	11[C], 2[N], 10[O], 2[P],
SER	18	OG	3	1	3[O],
VAL	35	CG1	2	1	1[O], 1[N],
LEU	36	CG	6	1	4[C], 2[N],
LEU	36	CD2	4	1	2[C], 2[N],
LEU	36	CD1	5	1	2[N], 3[C],
ASP	37	OD2	20	1	4[N], 10[C], 1[P], 5[O],
ASP	37	CG	18	1	4[O], 4[N], 10[C],
ASP	37	OD1	18	1	4[O], 10[C], 4[N],
LYS	38	CG	14	1	2[O], 5[N], 7[C],
LYS	38	CE	11	1	5[N], 5[C], 1[O],
LYS	38	CD	14	1	7[C], 5[N], 2[O],
LYS	38	NZ	10	1	5[C], 5[N],
LEU	39	CG	6	1	2[O], 3[C], 1[N],
LEU	39	CD2	8	1	2[N], 4[C], 2[O],
LEU	39	CD1	1	1	1[O],
THR	40	CG2	19	1	10[C], 5[N], 4[O],
THR	40	OG1	22	1	6[O], 1[P], 5[N], 10[C],
TYR	41	CD2	6	1	2[O], 4[C],
TYR	41	CE1	7	1	3[C], 1[P], 3[O],
TYR	41	CD1	4	1	1[C], 2[O], 1[P],
TYR	41	CZ	10	1	4[O], 1[P], 5[C],
TYR	41	CG	4	1	2[C], 2[O],
TYR	41	CE2	11	1	1[N], 5[C], 1[P], 4[O],
ASN	47	ND2	6	1	1[C], 4[O], 1[P],
ASN	47	CG	2	1	2[O],
ASP	62	CG	10	1	5[C], 5[N],
ASP	62	OD2	9	1	5[C], 4[N],
ASP	62	OD1	10	1	5[N], 5[C],
ILE	63	CG1	11	1	6[C], 5[N],
ILE	63	CG2	12	1	1[O], 5[N], 6[C],
ILE	63	CD1	12	1	6[C], 5[N], 1[O],
VAL	69	CG2	1	1	1[N],
HIS	81	CE1	10	1	1[O], 6[C], 3[N],
HIS	81	NE2	2	1	1[O], 1[C],
HIS	81	CD2	2	1	1[O], 1[C],
HIS	81	CG	2	1	1[C], 1[O],
HIS	81	ND1	6	1	2[N], 3[C], 1[O],
TYR	82	CE2	14	1	1[N], 8[C], 1[P], 4[O],
TYR	82	CZ	8	1	4[C], 4[O],
TYR	82	CD2	18	1	9[C], 1[N], 1[P], 7[O],
TYR	82	CD1	8	1	4[O], 4[C],
TYR	82	CE1	3	1	1[O], 2[C],
TYR	82	CG	18	1	9[C], 1[N], 7[O], 1[P],
GLU	85	OE2	16	1	3[O], 9[C], 4[N],
GLU	85	CD	15	1	3[O], 9[C], 3[N],
GLU	85	CG	12	1	2[O], 3[N], 7[C],
GLU	85	OE1	9	1	2[N], 5[C], 2[O],
SER	86	OG	28	1	2[N], 12[C], 2[P], 12[O],
HIS	87	CG	1	1	1[O],
ASN	90	ND2	1	1	1[O],
HIS	100	CE1	3	1	1[C], 2[N],
HIS	100	CD2	6	1	3[C], 3[N],
HIS	100	CG	5	1	3[N], 2[C],
HIS	100	NE2	6	1	3[C], 3[N],
HIS	100	ND1	2	1	1[N], 1[C],
THR	101	CG2	16	1	9[C], 5[N], 2[O],
THR	101	OG1	13	1	7[C], 5[N], 1[O],
ASN	102	CG	6	1	2[O], 1[N], 3[C],
ASN	102	ND2	4	1	2[C], 2[O],
ASN	102	OD1	12	1	6[C], 3[N], 3[O],
THR	106	OG1	1	1	1[O],
LEU	109	CD1	2	1	1[N], 1[C],
HIS	122	NE2	2	1	2[O],
HIS	122	CE1	2	1	2[O],
HIS	122	CG	1	1	1[O],
HIS	122	CD2	1	1	1[O],
HIS	122	ND1	1	1	1[O],
VAL	123	CG2	10	1	2[O], 7[C], 1[N],
VAL	123	CG1	18	1	11[C], 1[N], 1[P], 5[O],
SER	124	OG	9	1	3[O], 5[C], 1[N],
THR	125	CG2	13	1	1[N], 9[C], 3[O],
THR	125	OG1	14	1	9[C], 2[N], 3[O],
ASP	126	OD1	8	1	6[C], 1[N], 1[O],
ASP	126	OD2	2	1	2[C],
ASP	126	CG	5	1	4[C], 1[O],
GLU	127	CG	5	1	1[O], 4[C],
GLU	127	OE1	5	1	1[O], 4[C],
GLU	127	CD	3	1	2[C], 1[O],
TYR	161	CE1	20	1	11[C], 2[N], 1[P], 6[O],
TYR	161	CZ	21	1	11[C], 2[N], 1[P], 7[O],
TYR	161	CD2	4	1	1[O], 1[N], 2[C],
TYR	161	CD1	7	1	1[N], 4[C], 2[O],
TYR	161	CE2	14	1	3[O], 2[N], 9[C],
TYR	161	CG	2	1	1[O], 1[C],
LYS	165	NZ	14	1	1[N], 9[C], 4[O],
LYS	165	CE	15	1	10[C], 1[N], 4[O],
LYS	165	CD	12	1	7[C], 1[N], 4[O],
LYS	165	CG	10	1	6[C], 1[N], 3[O],
SER	168	OG	2	1	2[O],
SER	186	OG	2	1	2[C],
ASN	187	ND2	2	1	2[C],
CYS	188	SG	8	1	1[O], 1[N], 6[C],
SER	189	OG	3	1	2[C], 1[O],
ASN	190	ND2	5	1	3[C], 1[N], 1[O],
ASN	190	OD1	6	1	4[C], 1[N], 1[O],
ASN	190	CG	7	1	1[N], 5[C], 1[O],
ASN	191	CG	15	1	2[N], 7[C], 1[P], 5[O],
ASN	191	OD1	16	1	5[O], 1[P], 2[N], 8[C],
ASN	191	ND2	13	1	4[O], 2[N], 7[C],
GLN	196	CD	8	1	1[P], 4[O], 2[C], 1[N],
GLN	196	CG	10	1	1[N], 1[C], 6[O], 2[P],
GLN	196	NE2	4	1	2[O], 1[N], 1[C],
GLN	196	OE1	14	1	7[O], 2[P], 4[C], 1[N],
HIS	197	CE1	1	1	1[O],
HIS	197	ND1	3	1	2[O], 1[P],
HIS	197	CG	4	1	3[O], 1[P],
HIS	197	CD2	4	1	3[O], 1[P],
HIS	197	NE2	2	1	2[O],
GLU	199	OE2	7	1	1[C], 1[P], 5[O],
GLU	199	CD	3	1	2[O], 1[P],
GLU	199	OE1	1	1	1[O],
GLU	199	CG	2	1	2[O],
LYS	200	CD	9	1	1[C], 1[N], 5[O], 2[P],
LYS	200	CG	9	1	1[N], 1[C], 2[P], 5[O],
LYS	200	NZ	22	1	9[O], 2[P], 2[N], 9[C],
LYS	200	CE	14	1	2[P], 8[O], 1[N], 3[C],
TRP	227	CE3	1	1	1[O],
TRP	227	CZ3	3	1	1[O], 1[N], 1[C],
TRP	227	CD2	1	1	1[O],
ILE	228	CG2	5	1	4[C], 1[O],
THR	230	OG1	2	1	1[N], 1[O],
HIS	233	CD2	8	1	1[O], 6[C], 1[N],
HIS	233	NE2	13	1	2[O], 10[C], 1[N],
HIS	233	CE1	21	1	7[O], 1[P], 2[N], 11[C],
HIS	233	CG	10	1	1[N], 7[C], 2[O],
HIS	233	ND1	17	1	2[N], 10[C], 5[O],
Total = 137


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