Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: YT5_B_5(5KDR) / Model_3(5KDR/B) = [6.8]	Download	1490.66	35.72	MNQEVKSGKVLSPSTPWTQRPVPGIEVADEQQTLKATFTEPTIECPECHALVTRTAISFNAYVCPQCDEHLRMKARDRLNWFFDNVVAELGQEFSAKDPLKFVDSKPYPDRMREAQTKTGETEALIAMQGNLNGVDMIACAFEFDFMAGSMGTVVGDRFVKAAELAIEKRQPLICFAASGGARMQEGMLSLMQMARTSAAIQKLKDTGLPYIVVLTHPVYGGVTASLAMLGDIHIAEPKAMIGFAGKRVIEQTVRETLEEPFQRAEYLLDHGVVDQIVHRHALRDTVSRLVSKLMNLP
Consensus [pKd Mean = 6.80]	-	1490 (s=0)	35 (s=0)	MNQEVKSGKVLSPSTPWTQRPVPGIEVADEQQTLKATFTEPTIECPECHALVTRTAISFNAYVCPQCDEHLRMKARDRLNWFFDNVVAELGQEFSAKDPLKFVDSKPYPDRMREAQTKTGETEALIAMQGNLNGVDMIACAFEFDFMAGSMGTVVGDRFVKAAELAIEKRQPLICFAASGGARMQEGMLSLMQMARTSAAIQKLKDTGLPYIVVLTHPVYGGVTASLAMLGDIHIAEPKAMIGFAGKRVIEQTVRETLEEPFQRAEYLLDHGVVDQIVHRHALRDTVSRLVSKLMNLP

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	111	CZ	1	1	1[C],
MET	147	CE	1	1	1[C],
MET	147	C	1	1	1[C],
MET	147	O	3	1	3[C],
ALA	148	N	1	1	1[C],
ALA	148	CA	2	1	2[C],
ALA	148	C	1	1	1[C],
ALA	148	O	4	1	3[C], 1[N],
ALA	148	CB	9	1	1[N], 8[C],
SER	150	OG	13	1	2[N], 1[O], 10[C],
SER	150	CB	6	1	1[O], 5[C],
SER	150	CA	1	1	1[O],
MET	151	O	1	1	1[O],
MET	151	CB	1	1	1[O],
MET	151	N	1	1	1[O],
SER	179	OG	2	1	1[O], 1[N],
SER	179	CB	2	1	1[C], 1[O],
SER	179	N	2	1	2[C],
SER	179	C	12	1	9[C], 1[O], 2[N],
SER	179	O	14	1	11[C], 1[O], 2[N],
SER	179	CA	2	1	2[C],
GLY	180	C	27	1	2[N], 3[O], 22[C],
GLY	180	N	20	1	1[O], 17[C], 2[N],
GLY	180	CA	22	1	2[N], 18[C], 2[O],
GLY	180	O	29	1	24[C], 3[O], 2[N],
GLY	181	C	22	1	3[N], 3[O], 16[C],
GLY	181	CA	25	1	19[C], 3[O], 3[N],
GLY	181	O	14	1	2[O], 10[C], 2[N],
GLY	181	N	25	1	20[C], 3[O], 2[N],
ALA	182	CB	16	1	11[C], 3[O], 2[N],
ALA	182	N	21	1	3[N], 3[O], 15[C],
ALA	182	O	21	1	3[O], 15[C], 3[N],
ALA	182	C	14	1	10[C], 2[O], 2[N],
ALA	182	CA	14	1	2[O], 10[C], 2[N],
ARG	183	O	2	1	2[C],
ARG	183	N	8	1	2[O], 5[C], 1[N],
ARG	183	C	4	1	3[C], 1[O],
ARG	183	CB	1	1	1[C],
ARG	183	CA	6	1	5[C], 1[O],
MET	184	SD	16	1	12[C], 2[O], 2[N],
MET	184	N	8	1	1[O], 7[C],
MET	184	CA	3	1	3[C],
MET	184	O	1	1	1[C],
MET	184	CG	17	1	2[N], 1[O], 14[C],
MET	184	CE	18	1	14[C], 2[O], 2[N],
MET	184	CB	9	1	9[C],
MET	184	C	1	1	1[C],
GLN	185	CD	2	1	2[C],
GLN	185	NE2	3	1	3[C],
GLN	185	OE1	2	1	2[C],
GLY	187	O	1	1	1[C],
SER	190	OG	1	1	1[C],
SER	190	C	2	1	2[O],
SER	190	O	2	1	2[O],
SER	190	CB	2	1	1[C], 1[O],
LEU	191	N	4	1	2[C], 2[O],
LEU	191	CA	4	1	1[N], 1[C], 2[O],
LEU	191	CB	3	1	1[N], 1[O], 1[C],
LEU	191	CD2	3	1	1[C], 1[O], 1[N],
LEU	191	CD1	10	1	3[O], 6[C], 1[N],
LEU	191	CG	4	1	1[O], 2[C], 1[N],
LEU	191	C	1	1	1[O],
LEU	191	O	1	1	1[O],
MET	194	CE	7	1	2[O], 4[C], 1[N],
MET	194	CB	1	1	1[O],
MET	194	SD	9	1	3[O], 5[C], 1[N],
MET	194	CG	5	1	1[N], 2[C], 2[O],
HIS	217	NE2	2	1	2[C],
HIS	217	CE1	2	1	2[C],
PRO	218	CB	6	1	6[C],
PRO	218	N	1	1	1[C],
PRO	218	CG	5	1	5[C],
PRO	218	C	3	1	3[C],
PRO	218	CD	3	1	3[C],
PRO	218	CA	3	1	3[C],
PRO	218	O	3	1	3[C],
VAL	219	O	5	1	5[C],
VAL	219	CA	2	1	2[C],
VAL	219	C	5	1	5[C],
VAL	219	N	3	1	3[C],
TYR	220	CD1	13	1	2[N], 1[O], 10[C],
TYR	220	O	20	1	3[N], 14[C], 3[O],
TYR	220	CB	20	1	2[N], 16[C], 2[O],
TYR	220	CD2	12	1	1[O], 9[C], 2[N],
TYR	220	C	21	1	3[O], 15[C], 3[N],
TYR	220	CA	16	1	12[C], 2[O], 2[N],
TYR	220	N	11	1	2[N], 1[O], 8[C],
TYR	220	CZ	9	1	1[N], 8[C],
TYR	220	CE1	9	1	8[C], 1[N],
TYR	220	CE2	10	1	9[C], 1[N],
TYR	220	CG	13	1	10[C], 1[O], 2[N],
GLY	221	O	17	1	2[N], 4[O], 11[C],
GLY	221	N	27	1	4[O], 20[C], 3[N],
GLY	221	C	20	1	13[C], 4[O], 3[N],
GLY	221	CA	25	1	3[N], 4[O], 18[C],
GLY	222	O	6	1	2[O], 3[C], 1[N],
GLY	222	CA	17	1	2[N], 11[C], 4[O],
GLY	222	C	10	1	2[N], 2[O], 6[C],
GLY	222	N	19	1	2[N], 4[O], 13[C],
VAL	223	N	9	1	2[N], 5[C], 2[O],
VAL	223	CA	5	1	3[C], 2[O],
VAL	223	CG2	3	1	1[C], 2[O],
VAL	223	CB	3	1	2[O], 1[C],
VAL	223	C	2	1	2[O],
THR	224	N	5	1	2[O], 3[C],
THR	224	C	1	1	1[O],
ALA	225	N	6	1	3[C], 2[O], 1[N],
ALA	225	C	2	1	1[O], 1[C],
ALA	225	CB	10	1	6[C], 3[O], 1[N],
ALA	225	O	1	1	1[O],
ALA	225	CA	4	1	1[N], 1[O], 2[C],
SER	226	CB	1	1	1[O],
SER	226	N	1	1	1[O],
MET	241	CA	2	1	2[C],
MET	241	CE	3	1	3[C],
MET	241	CG	2	1	2[C],
MET	241	CB	4	1	4[C],
MET	241	C	2	1	2[C],
MET	241	O	3	1	3[C],
GLY	243	N	4	1	4[C],
GLY	243	C	9	1	1[N], 7[C], 1[O],
GLY	243	CA	3	1	3[C],
GLY	243	O	5	1	3[C], 1[O], 1[N],
PHE	244	CE2	13	1	4[O], 8[C], 1[N],
PHE	244	CB	13	1	8[C], 3[O], 2[N],
PHE	244	CZ	14	1	2[N], 4[O], 8[C],
PHE	244	C	23	1	4[O], 16[C], 3[N],
PHE	244	N	11	1	1[O], 9[C], 1[N],
PHE	244	O	27	1	4[O], 20[C], 3[N],
PHE	244	CG	15	1	4[O], 9[C], 2[N],
PHE	244	CE1	14	1	2[N], 8[C], 4[O],
PHE	244	CA	18	1	12[C], 4[O], 2[N],
PHE	244	CD2	13	1	2[N], 8[C], 3[O],
PHE	244	CD1	15	1	2[N], 9[C], 4[O],
ALA	245	O	17	1	14[C], 1[O], 2[N],
ALA	245	CB	20	1	4[O], 14[C], 2[N],
ALA	245	N	22	1	4[O], 15[C], 3[N],
ALA	245	CA	24	1	3[N], 4[O], 17[C],
ALA	245	C	25	1	19[C], 3[O], 3[N],
GLY	246	N	25	1	2[N], 3[O], 20[C],
GLY	246	CA	22	1	1[O], 19[C], 2[N],
GLY	246	O	16	1	13[C], 1[O], 2[N],
GLY	246	C	17	1	2[N], 14[C], 1[O],
LYS	247	CG	2	1	2[C],
LYS	247	CA	5	1	4[C], 1[O],
LYS	247	CD	2	1	2[C],
LYS	247	CB	2	1	2[C],
LYS	247	C	5	1	4[C], 1[O],
LYS	247	N	13	1	1[N], 1[O], 11[C],
ARG	248	CZ	8	1	8[C],
ARG	248	CD	11	1	10[C], 1[N],
ARG	248	N	9	1	7[C], 1[O], 1[N],
ARG	248	O	1	1	1[O],
ARG	248	CG	10	1	1[N], 9[C],
ARG	248	C	8	1	1[O], 6[C], 1[N],
ARG	248	CA	8	1	6[C], 1[O], 1[N],
ARG	248	NE	8	1	8[C],
ARG	248	CB	13	1	1[N], 1[O], 11[C],
VAL	249	CG1	21	1	3[N], 4[O], 14[C],
VAL	249	N	17	1	2[N], 1[O], 14[C],
VAL	249	CA	18	1	2[O], 14[C], 2[N],
VAL	249	C	8	1	6[C], 2[O],
VAL	249	O	5	1	3[C], 2[O],
VAL	249	CB	24	1	3[N], 3[O], 18[C],
VAL	249	CG2	28	1	22[C], 3[O], 3[N],
ILE	250	CD1	3	1	1[O], 2[C],
ILE	250	CA	3	1	1[C], 2[O],
ILE	250	N	6	1	4[C], 2[O],
ILE	250	CG1	6	1	2[O], 4[C],
ILE	250	CB	2	1	1[C], 1[O],
THR	253	OG1	5	1	2[O], 3[C],
THR	253	CG2	4	1	1[O], 3[C],
THR	253	CB	4	1	1[O], 3[C],
GLN	263	CD	6	1	6[C],
GLN	263	CG	2	1	2[C],
GLN	263	NE2	6	1	6[C],
GLN	263	OE1	8	1	8[C],
Total = 177


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