Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: AGS_B_10(3ZEU) / Model_2(3ZEU/B) = [7.4]	Download	1059.88	12.32	MNEELILAIESSCDETSVAVVRNGTEILSNIVASQINSHKRFGGVVPEVASRHHVEQITLCLEDALVEAGVSAEDLSAVAVTYGPGLVGSLLIGISAAKAFAWAHQLPLIPVNHMAGHIYAARLVKPFQFPLMALLVSGGHTELVYMQEDGSYEIIGETRDDAAGEAYDKVGRVLGLSYPSGKEIDQLAHQGKDNYHFPRAMIHEDNYDFSFSGLKSAFINLVHNAQQRGEDLDKNDLAASFQASVIDVLITKTLRACQNYPVKQLIIAGGVAANQGLREGLQDALAAKLPEVELVIPPLRLCGDNAAMIGAAAHVEMQKRNFASYQLNADPSLVLSE
Complex: ADP_A_5(4YDU) / Model_3(4YDU/A) = [6.5]	Download	1139.22	9.50	MNEELILAIESSCDETSVAVVRNGTEILSNIVASQINSHKRFGGVVPEVASRHHVEQITLCLEDALVEAGVSAEDLSAVAVTYGPGLVGSLLIGISAAKAFAWAHQLPLIPVNHMAGHIYAARLVKPFQFPLMALLVSGGHTELVYMQEDGSYEIIGETRDDAAGEAYDKVGRVLGLSYPSGKEIDQLAHQGKDNYHFPRAMIHEDNYDFSFSGLKSAFINLVHNAQQRGEDLDKNDLAASFQASVIDVLITKTLRACQNYPVKQLIIAGGVAANQGLREGLQDALAAKLPEVELVIPPLRLCGDNAAMIGAAAHVEMQKRNFASYQLNADPSLVLSE
Complex: AMP_B_4(3ZET) / Model_1(3ZET/B) = [5.9]	Download	933.87	5.50	MNEELILAIESSCDETSVAVVRNGTEILSNIVASQINSHKRFGGVVPEVASRHHVEQITLCLEDALVEAGVSAEDLSAVAVTYGPGLVGSLLIGISAAKAFAWAHQLPLIPVNHMAGHIYAARLVKPFQFPLMALLVSGGHTELVYMQEDGSYEIIGETRDDAAGEAYDKVGRVLGLSYPSGKEIDQLAHQGKDNYHFPRAMIHEDNYDFSFSGLKSAFINLVHNAQQRGEDLDKNDLAASFQASVIDVLITKTLRACQNYPVKQLIIAGGVAANQGLREGLQDALAAKLPEVELVIPPLRLCGDNAAMIGAAAHVEMQKRNFASYQLNADPSLVLSE
Complex: ATP_A_6(4WQ4) / Model_4(4WQ4/A) = [5.5]	Download	993.06	12.38	MNEELILAIESSCDETSVAVVRNGTEILSNIVASQINSHKRFGGVVPEVASRHHVEQITLCLEDALVEAGVSAEDLSAVAVTYGPGLVGSLLIGISAAKAFAWAHQLPLIPVNHMAGHIYAARLVKPFQFPLMALLVSGGHTELVYMQEDGSYEIIGETRDDAAGEAYDKVGRVLGLSYPSGKEIDQLAHQGKDNYHFPRAMIHEDNYDFSFSGLKSAFINLVHNAQQRGEDLDKNDLAASFQASVIDVLITKTLRACQNYPVKQLIIAGGVAANQGLREGLQDALAAKLPEVELVIPPLRLCGDNAAMIGAAAHVEMQKRNFASYQLNADPSLVLSE
Consensus [pKd Mean = 6.33]	-	1031 (s=76)	9 (s=2)	MNEELILAIESSCDETSVAVVRNGTEILSNIVASQINSHKRFGGVVPEVASRHHVEQITLCLEDALVEAGVSAEDLSAVAVTYGPGLVGSLLIGISAAKAFAWAHQLPLIPVNHMAGHIYAARLVKPFQFPLMALLVSGGHTELVYMQEDGSYEIIGETRDDAAGEAYDKVGRVLGLSYPSGKEIDQLAHQGKDNYHFPRAMIHEDNYDFSFSGLKSAFINLVHNAQQRGEDLDKNDLAASFQASVIDVLITKTLRACQNYPVKQLIIAGGVAANQGLREGLQDALAAKLPEVELVIPPLRLCGDNAAMIGAAAHVEMQKRNFASYQLNADPSLVLSE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	10	CD	5	4	5[O],
GLU	10	CG	1	4	1[O],
GLU	10	OE2	13	4	2[P], 10[O], 1[S],
GLU	10	OE1	3	4	3[O],
SER	12	OG	27	4	7[P], 1[S], 19[O],
CYS	13	SG	28	4	20[O], 7[P], 1[C],
ASP	14	OD1	31	4	20[O], 7[P], 4[C],
ASP	14	CG	16	4	3[P], 3[C], 10[O],
ASP	14	OD2	13	4	8[O], 1[P], 4[C],
GLU	15	CD	23	4	4[C], 5[P], 14[O],
GLU	15	OE2	17	4	4[C], 3[P], 10[O],
GLU	15	CG	9	4	7[O], 2[P],
GLU	15	OE1	32	4	6[C], 6[P], 20[O],
VAL	45	CG2	3	4	3[O],
PRO	85	CG	10	4	2[P], 7[O], 1[S],
PRO	85	CD	8	4	1[S], 5[O], 2[P],
LEU	87	CD2	1	4	1[O],
HIS	114	CG	33	4	9[P], 23[O], 1[S],
HIS	114	ND1	33	4	23[O], 1[S], 9[P],
HIS	114	CD2	38	4	1[S], 28[O], 9[P],
HIS	114	NE2	42	4	30[O], 1[S], 2[C], 9[P],
HIS	114	CE1	36	4	26[O], 1[S], 9[P],
MET	115	CE	34	4	9[P], 1[S], 24[O],
MET	115	CG	15	4	11[O], 1[S], 3[P],
MET	115	SD	33	4	1[S], 23[O], 9[P],
HIS	118	ND1	40	4	9[P], 4[C], 26[O], 1[S],
HIS	118	CE1	52	4	1[S], 34[O], 9[P], 8[C],
HIS	118	NE2	50	4	32[O], 1[S], 8[C], 9[P],
HIS	118	CD2	42	4	3[C], 9[P], 29[O], 1[S],
HIS	118	CG	37	4	9[P], 1[S], 27[O],
LEU	136	CG	6	4	1[P], 5[O],
LEU	136	CD1	11	4	1[S], 7[O], 3[P],
LEU	136	CD2	6	4	5[O], 1[P],
VAL	137	CG1	2	4	1[N], 1[O],
VAL	137	CG2	6	4	5[O], 1[N],
SER	138	OG	62	4	1[S], 38[O], 9[P], 14[C],
HIS	141	CE1	16	4	4[P], 11[O], 1[S],
HIS	141	CD2	17	4	1[S], 13[O], 3[P],
HIS	141	ND1	22	4	1[S], 17[O], 4[P],
HIS	141	NE2	14	4	3[P], 10[O], 1[S],
HIS	141	CG	18	4	5[P], 12[O], 1[S],
THR	142	OG1	1	4	1[O],
GLU	166	OE2	2	4	2[O],
GLU	166	CD	6	4	6[O],
GLU	166	OE1	3	4	3[O],
GLU	166	CG	7	4	6[O], 1[C],
TYR	168	CE1	64	4	12[O], 33[C], 19[N],
TYR	168	CD1	68	4	20[N], 36[C], 12[O],
TYR	168	CE2	42	4	17[N], 21[C], 4[O],
TYR	168	CG	68	4	12[O], 36[C], 20[N],
TYR	168	CZ	45	4	6[O], 17[N], 22[C],
TYR	168	CD2	59	4	19[N], 29[C], 11[O],
ASP	169	CG	57	4	34[C], 8[N], 15[O],
ASP	169	OD1	71	4	16[O], 39[C], 16[N],
ASP	169	OD2	64	4	23[O], 2[P], 31[C], 8[N],
TYR	179	CD2	8	4	6[O], 2[C],
TYR	179	CZ	17	4	9[O], 8[C],
TYR	179	CD1	2	4	2[O],
TYR	179	CE2	14	4	7[O], 7[C],
TYR	179	CE1	13	4	5[C], 8[O],
TYR	179	CG	1	4	1[O],
PRO	180	CG	48	4	6[N], 26[C], 16[O],
PRO	180	CD	19	4	12[C], 7[O],
SER	181	OG	7	4	4[O], 3[C],
LYS	183	NZ	49	4	9[O], 14[N], 26[C],
LYS	183	CG	66	4	9[O], 20[N], 37[C],
LYS	183	CE	60	4	10[O], 33[C], 17[N],
LYS	183	CD	61	4	35[C], 20[N], 6[O],
ILE	185	CD1	10	4	3[O], 3[C], 4[N],
ILE	185	CG1	11	4	3[O], 4[N], 4[C],
ILE	185	CG2	10	4	6[N], 4[C],
ASP	186	OD2	32	4	16[C], 16[N],
ASP	186	CG	32	4	16[C], 16[N],
ASP	186	OD1	29	4	16[C], 13[N],
GLN	187	NE2	4	4	4[N],
GLN	187	CG	6	4	1[C], 5[N],
GLN	187	CD	1	4	1[N],
HIS	190	CE1	3	4	3[N],
HIS	190	NE2	8	4	6[N], 2[C],
PHE	242	CD2	1	4	1[C],
PHE	242	CE2	8	4	4[N], 4[C],
GLN	243	OE1	13	4	6[N], 7[C],
GLN	243	CD	19	4	9[N], 10[C],
GLN	243	CG	10	4	5[C], 5[N],
GLN	243	NE2	20	4	10[C], 10[N],
VAL	246	CG1	6	4	4[C], 2[N],
ILE	247	CG1	2	4	1[C], 1[N],
ILE	247	CD1	1	4	1[N],
VAL	272	CG2	89	4	4[P], 40[C], 20[N], 25[O],
VAL	272	CG1	70	4	14[O], 20[N], 36[C],
ASN	275	OD1	28	4	12[N], 16[C],
ASN	275	ND2	43	4	23[C], 20[N],
ASN	275	CG	40	4	20[N], 20[C],
GLN	276	CD	2	4	2[N],
GLN	276	OE1	3	4	3[N],
GLN	276	NE2	2	4	2[N],
GLN	276	CG	7	4	5[N], 2[C],
LEU	278	CD2	8	4	4[N], 4[C],
ARG	279	CD	4	4	4[N],
CYS	303	SG	5	4	1[C], 4[N],
ASP	305	CG	47	4	1[S], 29[O], 8[C], 9[P],
ASP	305	OD1	51	4	8[C], 9[P], 33[O], 1[S],
ASP	305	OD2	46	4	1[S], 29[O], 7[C], 9[P],
ASN	306	ND2	4	4	4[O],
MET	309	SD	13	4	2[P], 10[O], 1[S],
MET	309	CE	21	4	5[P], 1[S], 15[O],
Total = 106


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