Atome 2 Filter

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	15	C	3	1	1[C], 2[O],
VAL	15	CB	3	1	1[C], 2[O],
VAL	15	O	3	1	1[C], 2[O],
VAL	15	CG2	2	1	2[O],
VAL	15	CG1	5	1	3[C], 2[O],
VAL	15	CA	1	1	1[O],
ASP	16	C	3	1	1[C], 2[O],
ASP	16	CA	5	1	2[O], 3[C],
ASP	16	OD2	9	1	1[N], 2[O], 6[C],
ASP	16	OD1	6	1	1[N], 2[O], 3[C],
ASP	16	N	3	1	1[C], 2[O],
ASP	16	O	4	1	2[C], 2[O],
ASP	16	CB	7	1	4[C], 2[O], 1[N],
ASP	16	CG	9	1	1[N], 2[O], 6[C],
GLN	18	OE1	5	1	1[N], 1[O], 3[C],
GLN	18	CD	1	1	1[O],
PHE	21	CZ	9	1	1[N], 2[O], 6[C],
PHE	21	CE2	9	1	2[O], 1[N], 6[C],
PHE	21	CD1	9	1	6[C], 1[N], 2[O],
PHE	21	CE1	9	1	6[C], 2[O], 1[N],
PHE	21	CG	9	1	6[C], 2[O], 1[N],
PHE	21	CD2	9	1	6[C], 2[O], 1[N],
PHE	21	CB	7	1	2[O], 5[C],
LEU	27	CG	8	1	6[C], 1[O], 1[N],
LEU	27	CB	6	1	1[N], 5[C],
LEU	27	O	4	1	4[C],
LEU	27	CD1	8	1	6[C], 1[N], 1[O],
LEU	27	CA	3	1	3[C],
LEU	27	C	3	1	3[C],
LEU	27	CD2	9	1	2[O], 1[N], 6[C],
VAL	29	CG2	5	1	1[O], 4[C],
VAL	29	CG1	1	1	1[O],
VAL	29	CB	1	1	1[O],
THR	52	OG1	1	1	1[O],
THR	52	CB	1	1	1[O],
GLN	53	C	2	1	1[C], 1[O],
ASP	54	O	2	1	1[N], 1[C],
ASP	54	CA	6	1	4[C], 1[N], 1[O],
ASP	54	CB	9	1	2[O], 1[N], 6[C],
ASP	54	OD2	9	1	6[C], 1[N], 2[O],
ASP	54	OD1	9	1	1[N], 2[O], 6[C],
ASP	54	C	3	1	1[C], 1[N], 1[O],
ASP	54	N	5	1	1[O], 1[N], 3[C],
ASP	54	CG	9	1	1[N], 2[O], 6[C],
TRP	55	N	2	1	1[N], 1[C],
HIS	56	NE2	8	1	6[C], 1[O], 1[N],
HIS	56	CG	3	1	2[C], 1[N],
HIS	56	ND1	3	1	1[N], 2[C],
HIS	56	CE1	8	1	6[C], 1[O], 1[N],
HIS	56	CD2	6	1	1[N], 5[C],
HIS	56	CB	1	1	1[N],
HIS	60	ND1	2	1	1[N], 1[C],
HIS	60	CE1	2	1	1[N], 1[C],
SER	62	CA	2	1	1[N], 1[C],
SER	62	CB	4	1	3[C], 1[N],
SER	62	C	2	1	1[C], 1[N],
SER	62	OG	6	1	1[N], 5[C],
SER	62	O	3	1	1[N], 2[C],
PHE	63	CE1	2	1	1[N], 1[C],
PHE	63	CD1	2	1	1[C], 1[N],
LYS	70	C	2	1	2[C],
LYS	70	CD	1	1	1[C],
LYS	70	O	2	1	2[C],
LYS	70	CA	1	1	1[C],
LYS	70	CB	2	1	2[C],
TRP	86	N	3	1	2[C], 1[N],
TRP	86	CA	4	1	1[N], 3[C],
TRP	86	CD1	7	1	1[N], 6[C],
TRP	86	CE2	9	1	1[N], 2[O], 6[C],
TRP	86	CB	6	1	5[C], 1[N],
TRP	86	O	1	1	1[C],
TRP	86	CZ3	8	1	6[C], 1[N], 1[O],
TRP	86	CE3	8	1	6[C], 1[O], 1[N],
TRP	86	CZ2	9	1	6[C], 2[O], 1[N],
TRP	86	NE1	9	1	6[C], 2[O], 1[N],
TRP	86	CD2	8	1	1[O], 1[N], 6[C],
TRP	86	C	3	1	1[N], 2[C],
TRP	86	CG	7	1	6[C], 1[N],
PRO	87	O	3	1	1[N], 2[C],
PRO	87	N	2	1	2[C],
PRO	87	CG	2	1	2[C],
PRO	87	CD	2	1	2[C],
PRO	87	C	1	1	1[C],
HIS	89	CG	7	1	1[N], 6[C],
HIS	89	ND1	6	1	5[C], 1[N],
HIS	89	CD2	9	1	1[N], 2[O], 6[C],
HIS	89	N	2	1	1[N], 1[C],
HIS	89	NE2	9	1	2[O], 1[N], 6[C],
HIS	89	O	3	1	2[C], 1[N],
HIS	89	CB	6	1	5[C], 1[N],
HIS	89	CA	3	1	1[N], 2[C],
HIS	89	C	3	1	2[C], 1[N],
HIS	89	CE1	8	1	6[C], 1[N], 1[O],
CYS	90	N	2	1	1[C], 1[N],
CYS	90	SG	8	1	1[N], 1[O], 6[C],
CYS	90	CB	3	1	2[C], 1[N],
CYS	90	CA	1	1	1[N],
LYS	114	CD	6	1	3[C], 1[N], 2[O],
LYS	114	CB	1	1	1[O],
LYS	114	CE	7	1	2[O], 1[N], 4[C],
LYS	114	O	2	1	1[C], 1[N],
LYS	114	NZ	9	1	6[C], 1[N], 2[O],
LYS	114	CG	5	1	3[C], 1[N], 1[O],
ASP	121	CB	3	1	2[C], 1[N],
ASP	121	OD1	8	1	1[O], 1[N], 6[C],
ASP	121	OD2	8	1	6[C], 1[O], 1[N],
ASP	121	CG	7	1	1[O], 1[N], 5[C],
SER	122	C	8	1	5[C], 2[O], 1[N],
SER	122	CA	3	1	1[C], 1[N], 1[O],
SER	122	N	3	1	1[N], 1[O], 1[C],
SER	122	O	9	1	6[C], 1[N], 2[O],
TYR	123	CA	9	1	6[C], 1[N], 2[O],
TYR	123	C	7	1	1[N], 2[O], 4[C],
TYR	123	N	9	1	6[C], 1[N], 2[O],
TYR	123	CG	9	1	6[C], 1[N], 2[O],
TYR	123	CE2	9	1	1[N], 2[O], 6[C],
TYR	123	CB	9	1	2[O], 1[N], 6[C],
TYR	123	CE1	9	1	1[N], 2[O], 6[C],
TYR	123	O	7	1	1[N], 2[O], 4[C],
TYR	123	CZ	9	1	2[O], 1[N], 6[C],
TYR	123	CD1	9	1	2[O], 1[N], 6[C],
TYR	123	CD2	9	1	6[C], 1[N], 2[O],
SER	124	O	1	1	1[O],
SER	124	CA	1	1	1[O],
SER	124	N	5	1	3[C], 2[O],
SER	124	C	1	1	1[O],
ALA	125	N	1	1	1[O],
GLY	153	C	1	1	1[O],
ILE	154	CG2	1	1	1[O],
ILE	154	CG1	6	1	2[O], 4[C],
ILE	154	CB	5	1	2[O], 3[C],
ILE	154	C	6	1	4[C], 2[O],
ILE	154	CD1	6	1	2[O], 4[C],
ILE	154	CA	5	1	3[C], 2[O],
ILE	154	N	3	1	2[O], 1[C],
ILE	154	O	6	1	2[O], 4[C],
ALA	155	N	8	1	2[O], 1[N], 5[C],
ALA	155	CB	9	1	1[N], 2[O], 6[C],
ALA	155	C	5	1	3[C], 2[O],
ALA	155	O	6	1	4[C], 2[O],
ALA	155	CA	7	1	2[O], 5[C],
THR	156	O	1	1	1[O],
THR	156	N	3	1	1[C], 2[O],
THR	156	C	2	1	1[O], 1[C],
THR	156	CA	1	1	1[O],
ASP	157	CA	2	1	1[O], 1[C],
ASP	157	CB	1	1	1[O],
ASP	157	N	2	1	1[O], 1[C],
ASP	157	OD1	2	1	1[O], 1[C],
ASP	157	OD2	5	1	4[C], 1[O],
ASP	157	O	5	1	2[O], 3[C],
ASP	157	CG	3	1	2[C], 1[O],
ASP	157	C	5	1	2[O], 3[C],
PHE	158	C	8	1	2[O], 1[N], 5[C],
PHE	158	O	6	1	2[O], 4[C],
PHE	158	CZ	7	1	6[C], 1[O],
PHE	158	N	7	1	5[C], 2[O],
PHE	158	CE2	9	1	2[O], 1[N], 6[C],
PHE	158	CD1	9	1	1[N], 2[O], 6[C],
PHE	158	CB	9	1	1[N], 2[O], 6[C],
PHE	158	CE1	9	1	6[C], 1[N], 2[O],
PHE	158	CA	9	1	6[C], 2[O], 1[N],
PHE	158	CD2	9	1	6[C], 2[O], 1[N],
PHE	158	CG	9	1	6[C], 2[O], 1[N],
CYS	159	CA	8	1	2[O], 1[N], 5[C],
CYS	159	O	4	1	2[O], 2[C],
CYS	159	N	9	1	6[C], 2[O], 1[N],
CYS	159	CB	9	1	1[N], 2[O], 6[C],
CYS	159	SG	6	1	4[C], 2[O],
CYS	159	C	6	1	4[C], 2[O],
VAL	160	CG2	3	1	2[O], 1[C],
VAL	160	N	4	1	2[O], 2[C],
VAL	160	C	1	1	1[O],
VAL	160	CB	3	1	1[C], 2[O],
VAL	160	CA	3	1	1[C], 2[O],
ALA	161	N	2	1	2[O],
TRP	162	CD1	4	1	2[O], 2[C],
TRP	162	NE1	2	1	1[O], 1[C],
TRP	162	CB	1	1	1[O],
THR	163	OG1	1	1	1[O],
LYS	182	O	1	1	1[O],
GLY	183	CA	1	1	1[O],
GLY	183	C	1	1	1[O],
ILE	184	CB	6	1	1[O], 5[C],
ILE	184	N	2	1	1[O], 1[C],
ILE	184	CG2	5	1	4[C], 1[O],
ILE	184	CG1	9	1	2[O], 1[N], 6[C],
ILE	184	CD1	9	1	1[N], 2[O], 6[C],
ILE	184	CA	3	1	2[C], 1[O],
Total = 189

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C5_S1
Complex: NIO_A_6(3R2J) / Model_5(3R2J/A) = [3.1]	Download	267.28	17.33	MKMNKQPQNSALVVVDVQNGFTPGGNLAVADADTIIPTINQLAGCFENVVLTQDWHPDNHISFAANHPGKQPFETIELDYGSQVLWPKHCIQGTHDAEFHPDLNIPTAQLIIRKGFHAHIDSYSAFMEADHTTMTGLTGYLKERGIDTVYVVGIATDFCVAWTALDAVKQGFKTLVIEDACKGIDLNGSLEQAWQTMQQQGVIRIQSTDLLNEC
Consensus [pKd Mean = 3.10]	-	267 (s=0)	17 (s=0)	MKMNKQPQNSALVVVDVQNGFTPGGNLAVADADTIIPTINQLAGCFENVVLTQDWHPDNHISFAANHPGKQPFETIELDYGSQVLWPKHCIQGTHDAEFHPDLNIPTAQLIIRKGFHAHIDSYSAFMEADHTTMTGLTGYLKERGIDTVYVVGIATDFCVAWTALDAVKQGFKTLVIEDACKGIDLNGSLEQAWQTMQQQGVIRIQSTDLLNEC


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