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: LP5_B_5(5B4B) / Model_18(5B4B/B) = [9.3]	Download	2402.76	7.55	MTYLFISDLHLSPEHPRLVRGFLDLLVHYQNKQTRLYILGDWFNAWIGDDYSAPWLDEIIEALKVFNQKGNRVYFQVGNRDFALNQVFLDKFNGVLLPDIYYLNIAGHQYRLEHGDALCTDDISYQRFKKIIRNPFLVAFLRRTPLSFRTKLVNGFRKRSHSDKQQKSYEIMDVNEQAVVSALTDVDILIHGHTHRPAIHQLQHKQRIVLGDWREDHAQILEIDPSSHLQQIKLTDWYY
Consensus [pKd Mean = 9.30]	-	2402 (s=0)	7 (s=0)	MTYLFISDLHLSPEHPRLVRGFLDLLVHYQNKQTRLYILGDWFNAWIGDDYSAPWLDEIIEALKVFNQKGNRVYFQVGNRDFALNQVFLDKFNGVLLPDIYYLNIAGHQYRLEHGDALCTDDISYQRFKKIIRNPFLVAFLRRTPLSFRTKLVNGFRKRSHSDKQQKSYEIMDVNEQAVVSALTDVDILIHGHTHRPAIHQLQHKQRIVLGDWREDHAQILEIDPSSHLQQIKLTDWYY

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	10	CE1	3	1	2[O], 1[P],
HIS	10	NE2	1	1	1[O],
ASP	41	OD2	1	1	1[O],
ASN	44	CG	1	1	1[C],
ASN	44	C	4	1	4[C],
ASN	44	O	6	1	5[C], 1[O],
ASN	44	ND2	1	1	1[C],
ALA	45	C	4	1	4[C],
ALA	45	CA	6	1	6[C],
ALA	45	N	4	1	4[C],
ALA	45	CB	6	1	6[C],
TRP	46	CA	4	1	4[C],
TRP	46	C	6	1	6[C],
TRP	46	O	7	1	7[C],
TRP	46	N	5	1	5[C],
ILE	47	N	4	1	4[C],
ILE	47	CA	6	1	6[C],
ILE	47	CB	3	1	3[C],
ILE	47	O	3	1	3[C],
ILE	47	C	2	1	2[C],
ILE	47	CG2	6	1	6[C],
ASN	79	CA	4	1	2[C], 2[O],
ASN	79	N	1	1	1[O],
ASN	79	CG	13	1	5[C], 1[N], 6[O], 1[P],
ASN	79	OD1	7	1	3[C], 4[O],
ASN	79	ND2	18	1	1[P], 6[O], 1[N], 10[C],
ASN	79	O	10	1	2[O], 8[C],
ASN	79	CB	9	1	5[C], 1[N], 3[O],
ASN	79	C	8	1	2[O], 6[C],
ARG	80	N	6	1	4[C], 2[O],
ARG	80	CZ	11	1	1[P], 5[O], 5[C],
ARG	80	CG	12	1	4[O], 8[C],
ARG	80	CB	7	1	6[C], 1[O],
ARG	80	NE	11	1	5[C], 5[O], 1[P],
ARG	80	O	7	1	7[C],
ARG	80	CA	9	1	8[C], 1[O],
ARG	80	CD	8	1	3[O], 1[P], 4[C],
ARG	80	C	6	1	6[C],
ASP	81	N	2	1	2[C],
PHE	82	CD1	2	1	2[C],
PHE	82	CE1	4	1	4[C],
PHE	82	CD2	2	1	2[C],
PHE	82	CE2	6	1	6[C],
PHE	82	CZ	6	1	6[C],
PHE	82	CG	1	1	1[C],
ALA	83	CB	1	1	1[C],
ASP	116	CB	1	1	1[O],
ASP	116	CA	1	1	1[O],
CYS	119	CB	1	1	1[O],
CYS	119	SG	2	1	1[C], 1[O],
ASP	122	OD2	11	1	5[C], 6[O],
ASP	122	CB	4	1	2[C], 2[O],
ASP	122	OD1	7	1	4[O], 3[C],
ASP	122	CG	9	1	4[O], 5[C],
SER	124	C	6	1	5[C], 1[O],
SER	124	CA	4	1	1[O], 3[C],
SER	124	OG	3	1	2[C], 1[O],
SER	124	O	7	1	6[C], 1[O],
SER	124	CB	5	1	1[O], 4[C],
SER	124	N	1	1	1[O],
TYR	125	CB	14	1	9[C], 5[O],
TYR	125	N	8	1	4[O], 4[C],
TYR	125	C	3	1	1[C], 2[O],
TYR	125	CD1	18	1	7[O], 1[N], 10[C],
TYR	125	CZ	11	1	6[C], 1[N], 4[O],
TYR	125	CE1	15	1	1[N], 9[C], 5[O],
TYR	125	CE2	8	1	4[O], 4[C],
TYR	125	O	1	1	1[C],
TYR	125	CG	17	1	9[C], 1[N], 7[O],
TYR	125	CD2	9	1	4[O], 5[C],
TYR	125	CA	10	1	4[O], 6[C],
PHE	128	CA	1	1	1[C],
PHE	128	CG	7	1	1[O], 6[C],
PHE	128	CE1	10	1	10[C],
PHE	128	CD1	12	1	12[C],
PHE	128	CD2	6	1	2[O], 4[C],
PHE	128	CB	7	1	1[O], 6[C],
PHE	128	CZ	8	1	7[C], 1[O],
PHE	128	CE2	5	1	1[O], 4[C],
ILE	132	CG1	1	1	1[C],
ILE	132	CD1	2	1	2[C],
LEU	141	CD1	4	1	4[C],
LEU	141	CG	2	1	2[C],
LEU	141	CD2	5	1	5[C],
LEU	141	CB	2	1	2[C],
THR	144	OG1	1	1	1[C],
PHE	148	O	1	1	1[C],
ARG	149	CB	2	1	2[C],
ARG	149	CD	2	1	2[C],
ARG	149	CG	2	1	2[C],
ARG	149	O	4	1	4[C],
ARG	149	C	3	1	3[C],
ARG	149	CA	2	1	2[C],
ARG	149	N	1	1	1[C],
ARG	149	NE	1	1	1[C],
THR	150	N	1	1	1[C],
LEU	152	C	7	1	7[C],
LEU	152	CA	6	1	6[C],
LEU	152	N	1	1	1[C],
LEU	152	CD2	3	1	3[C],
LEU	152	CB	6	1	6[C],
LEU	152	O	8	1	8[C],
LEU	152	CD1	5	1	5[C],
LEU	152	CG	5	1	5[C],
VAL	153	N	9	1	9[C],
VAL	153	C	5	1	5[C],
VAL	153	CB	9	1	9[C],
VAL	153	CA	9	1	9[C],
VAL	153	O	8	1	8[C],
VAL	153	CG2	8	1	8[C],
VAL	153	CG1	8	1	8[C],
ASN	154	N	1	1	1[C],
GLY	155	CA	3	1	3[C],
GLY	155	O	6	1	6[C],
GLY	155	N	1	1	1[C],
GLY	155	C	6	1	6[C],
PHE	156	CB	16	1	16[C],
PHE	156	O	9	1	9[C],
PHE	156	CD1	17	1	15[C], 1[N], 1[O],
PHE	156	CD2	14	1	11[C], 1[N], 2[O],
PHE	156	CE2	15	1	3[O], 11[C], 1[N],
PHE	156	C	8	1	8[C],
PHE	156	CZ	16	1	3[O], 12[C], 1[N],
PHE	156	CE1	18	1	3[O], 1[N], 14[C],
PHE	156	CG	19	1	17[C], 2[O],
PHE	156	N	8	1	8[C],
PHE	156	CA	10	1	10[C],
ARG	157	N	6	1	6[C],
ARG	157	CA	6	1	6[C],
ARG	157	NE	4	1	4[C],
ARG	157	CD	4	1	4[C],
ARG	157	C	1	1	1[C],
ARG	157	CG	5	1	5[C],
ARG	157	CZ	5	1	5[C],
ARG	157	CB	4	1	4[C],
ARG	157	O	1	1	1[C],
ARG	159	NE	1	1	1[C],
ARG	159	C	9	1	1[O], 8[C],
ARG	159	N	1	1	1[C],
ARG	159	CG	6	1	6[C],
ARG	159	CD	5	1	5[C],
ARG	159	CA	4	1	4[C],
ARG	159	O	9	1	2[O], 7[C],
ARG	159	CB	7	1	7[C],
SER	160	CB	21	1	1[N], 12[C], 7[O], 1[P],
SER	160	C	8	1	4[C], 1[N], 3[O],
SER	160	OG	25	1	13[C], 1[N], 10[O], 1[P],
SER	160	O	10	1	1[N], 4[C], 5[O],
SER	160	N	9	1	1[O], 8[C],
SER	160	CA	15	1	3[O], 1[N], 11[C],
HIS	161	N	1	1	1[O],
ASP	163	OD1	4	1	3[C], 1[O],
ASP	163	C	4	1	2[O], 2[C],
ASP	163	OD2	9	1	7[C], 2[O],
ASP	163	CG	8	1	2[O], 6[C],
ASP	163	CA	3	1	2[O], 1[C],
ASP	163	CB	7	1	2[O], 5[C],
ASP	163	O	1	1	1[O],
ASP	163	N	2	1	1[C], 1[O],
LYS	164	NZ	5	1	1[P], 4[O],
LYS	164	CB	9	1	4[O], 1[P], 4[C],
LYS	164	CA	4	1	2[C], 2[O],
LYS	164	N	5	1	3[O], 2[C],
LYS	164	CE	4	1	3[O], 1[P],
LYS	164	CG	4	1	3[O], 1[P],
LYS	164	CD	6	1	1[P], 5[O],
LYS	167	NZ	13	1	9[C], 4[O],
LYS	167	CE	10	1	4[O], 6[C],
LYS	167	CD	8	1	4[O], 4[C],
LYS	167	CG	2	1	2[O],
LYS	167	CB	1	1	1[O],
MET	172	O	3	1	2[C], 1[O],
MET	172	CG	5	1	2[O], 3[C],
MET	172	CA	3	1	2[O], 1[C],
MET	172	SD	5	1	2[O], 3[C],
MET	172	CB	4	1	2[C], 2[O],
MET	172	C	2	1	1[C], 1[O],
MET	172	CE	12	1	5[C], 1[P], 6[O],
HIS	193	NE2	11	1	5[O], 6[C],
HIS	193	O	4	1	1[C], 3[O],
HIS	193	CD2	5	1	3[C], 2[O],
HIS	193	CG	3	1	1[C], 2[O],
HIS	193	ND1	6	1	3[C], 3[O],
HIS	193	CE1	11	1	5[O], 6[C],
HIS	195	ND1	1	1	1[O],
HIS	195	NE2	1	1	1[O],
HIS	195	CE1	2	1	1[P], 1[O],
Total = 187


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