Fluorine in PDB 3nlx: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine
Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine
All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine:
1.14.13.39;
Protein crystallography data
The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3nlx
was solved by
H.Li,
S.L.Delker,
T.L.Poulos,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
37.16 /
1.87
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
52.301,
111.494,
164.413,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
17.8 /
20.9
|
Other elements in 3nlx:
The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine
(pdb code 3nlx). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3nlx:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 3nlx
Go back to
Fluorine Binding Sites List in 3nlx
Fluorine binding site 1 out
of 12 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F800
b:22.7
occ:0.70
|
F5
|
A:3XB800
|
0.0
|
22.7
|
0.7
|
|
C4
|
A:3XB800
|
1.3
|
23.1
|
0.7
|
|
C3
|
A:3XB800
|
2.0
|
19.8
|
0.3
|
|
F6
|
A:3XB800
|
2.1
|
21.9
|
0.7
|
|
C11
|
A:3XB800
|
2.3
|
23.6
|
0.7
|
|
C3
|
A:3XB800
|
2.3
|
20.1
|
0.7
|
|
C12
|
A:3XB800
|
2.6
|
23.9
|
0.7
|
|
N2
|
A:3XB800
|
2.9
|
21.5
|
0.7
|
|
N2
|
A:3XB800
|
2.9
|
20.4
|
0.3
|
|
C2
|
A:3XB800
|
3.0
|
20.6
|
0.3
|
|
C2
|
A:3XB800
|
3.0
|
20.0
|
0.7
|
|
C4
|
A:3XB800
|
3.2
|
19.9
|
0.3
|
|
CG2
|
A:VAL567
|
3.2
|
23.5
|
1.0
|
|
C11
|
A:3XB800
|
3.4
|
19.2
|
0.3
|
|
C16
|
A:3XB800
|
3.6
|
24.5
|
0.7
|
|
C12
|
A:3XB800
|
3.7
|
19.0
|
0.3
|
|
F6
|
A:3XB800
|
3.8
|
20.5
|
0.3
|
|
OE1
|
A:GLN478
|
3.8
|
32.1
|
1.0
|
|
CD
|
A:GLN478
|
3.9
|
30.6
|
1.0
|
|
C13
|
A:3XB800
|
4.0
|
25.1
|
0.7
|
|
CB
|
A:PRO565
|
4.0
|
22.8
|
1.0
|
|
C16
|
A:3XB800
|
4.0
|
19.0
|
0.3
|
|
N
|
A:ALA566
|
4.1
|
22.9
|
1.0
|
|
CG
|
A:GLN478
|
4.2
|
29.5
|
1.0
|
|
F5
|
A:3XB800
|
4.2
|
21.0
|
0.3
|
|
C
|
A:PRO565
|
4.2
|
23.4
|
1.0
|
|
N
|
A:VAL567
|
4.3
|
23.9
|
1.0
|
|
CA
|
A:PRO565
|
4.4
|
23.9
|
1.0
|
|
NE2
|
A:GLN478
|
4.4
|
32.5
|
1.0
|
|
OE2
|
A:GLU592
|
4.4
|
22.7
|
0.4
|
|
C1
|
A:3XB800
|
4.4
|
20.6
|
0.3
|
|
C1
|
A:3XB800
|
4.5
|
21.3
|
0.7
|
|
CB
|
A:VAL567
|
4.5
|
23.6
|
1.0
|
|
C
|
A:ALA566
|
4.5
|
25.2
|
1.0
|
|
C13
|
A:3XB800
|
4.6
|
18.6
|
0.3
|
|
CA
|
A:VAL567
|
4.6
|
24.3
|
1.0
|
|
O
|
A:HOH1018
|
4.6
|
40.1
|
1.0
|
|
C15
|
A:3XB800
|
4.7
|
24.1
|
0.7
|
|
F13
|
A:3XB800
|
4.7
|
25.9
|
0.7
|
|
O
|
A:PRO565
|
4.7
|
21.9
|
1.0
|
|
CA
|
A:ALA566
|
4.8
|
23.1
|
1.0
|
|
C15
|
A:3XB800
|
4.8
|
18.8
|
0.3
|
|
C14
|
A:3XB800
|
4.8
|
23.8
|
0.7
|
|
OE1
|
A:GLU592
|
4.8
|
22.9
|
0.4
|
|
OE1
|
A:GLU592
|
4.9
|
28.5
|
0.6
|
|
CD
|
A:GLU592
|
5.0
|
21.5
|
0.4
|
|
Fluorine binding site 2 out
of 12 in 3nlx
Go back to
Fluorine Binding Sites List in 3nlx
Fluorine binding site 2 out
of 12 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F800
b:21.0
occ:0.30
|
F5
|
A:3XB800
|
0.0
|
21.0
|
0.3
|
|
C4
|
A:3XB800
|
1.3
|
19.9
|
0.3
|
|
C3
|
A:3XB800
|
2.1
|
20.1
|
0.7
|
|
CBA
|
A:HEM750
|
2.1
|
30.3
|
1.0
|
|
F6
|
A:3XB800
|
2.1
|
20.5
|
0.3
|
|
C11
|
A:3XB800
|
2.3
|
19.2
|
0.3
|
|
C3
|
A:3XB800
|
2.3
|
19.8
|
0.3
|
|
N2
|
A:3XB800
|
2.7
|
20.4
|
0.3
|
|
C16
|
A:3XB800
|
2.7
|
19.0
|
0.3
|
|
C2A
|
A:HEM750
|
3.0
|
23.1
|
1.0
|
|
C1A
|
A:HEM750
|
3.1
|
20.8
|
1.0
|
|
C16
|
A:3XB800
|
3.1
|
24.5
|
0.7
|
|
C11
|
A:3XB800
|
3.1
|
23.6
|
0.7
|
|
C4
|
A:3XB800
|
3.2
|
23.1
|
0.7
|
|
N2
|
A:3XB800
|
3.2
|
21.5
|
0.7
|
|
CGA
|
A:HEM750
|
3.2
|
32.1
|
1.0
|
|
CAA
|
A:HEM750
|
3.2
|
26.4
|
1.0
|
|
OE1
|
A:GLU592
|
3.3
|
28.5
|
0.6
|
|
O2A
|
A:HEM750
|
3.4
|
31.6
|
1.0
|
|
OE1
|
A:GLU592
|
3.4
|
22.9
|
0.4
|
|
CHA
|
A:HEM750
|
3.4
|
20.2
|
1.0
|
|
C12
|
A:3XB800
|
3.5
|
19.0
|
0.3
|
|
C3A
|
A:HEM750
|
3.5
|
23.5
|
1.0
|
|
NA
|
A:HEM750
|
3.7
|
23.4
|
1.0
|
|
O
|
A:HOH1018
|
3.8
|
40.1
|
1.0
|
|
F6
|
A:3XB800
|
3.9
|
21.9
|
0.7
|
|
C4A
|
A:HEM750
|
3.9
|
24.3
|
1.0
|
|
C15
|
A:3XB800
|
4.0
|
24.1
|
0.7
|
|
C12
|
A:3XB800
|
4.0
|
23.9
|
0.7
|
|
C15
|
A:3XB800
|
4.0
|
18.8
|
0.3
|
|
C2
|
A:3XB800
|
4.1
|
20.6
|
0.3
|
|
F5
|
A:3XB800
|
4.2
|
22.7
|
0.7
|
|
C4D
|
A:HEM750
|
4.2
|
21.0
|
1.0
|
|
CD
|
A:GLU592
|
4.3
|
24.9
|
0.6
|
|
O1A
|
A:HEM750
|
4.3
|
33.4
|
1.0
|
|
CD
|
A:GLU592
|
4.4
|
21.5
|
0.4
|
|
C2
|
A:3XB800
|
4.4
|
20.0
|
0.7
|
|
CMA
|
A:HEM750
|
4.4
|
23.2
|
1.0
|
|
OE2
|
A:GLU592
|
4.5
|
22.7
|
0.4
|
|
C13
|
A:3XB800
|
4.6
|
18.6
|
0.3
|
|
C14
|
A:3XB800
|
4.7
|
23.8
|
0.7
|
|
C13
|
A:3XB800
|
4.7
|
25.1
|
0.7
|
|
ND
|
A:HEM750
|
4.8
|
21.5
|
1.0
|
|
OE2
|
A:GLU592
|
4.8
|
20.9
|
0.6
|
|
C14
|
A:3XB800
|
4.8
|
19.1
|
0.3
|
|
C1
|
A:3XB800
|
4.9
|
20.6
|
0.3
|
|
CHB
|
A:HEM750
|
5.0
|
21.9
|
1.0
|
|
FE
|
A:HEM750
|
5.0
|
21.6
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 3nlx
Go back to
Fluorine Binding Sites List in 3nlx
Fluorine binding site 3 out
of 12 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F800
b:21.9
occ:0.70
|
F6
|
A:3XB800
|
0.0
|
21.9
|
0.7
|
|
C4
|
A:3XB800
|
1.3
|
23.1
|
0.7
|
|
F5
|
A:3XB800
|
2.1
|
22.7
|
0.7
|
|
C3
|
A:3XB800
|
2.4
|
20.1
|
0.7
|
|
C11
|
A:3XB800
|
2.4
|
23.6
|
0.7
|
|
C3
|
A:3XB800
|
2.4
|
19.8
|
0.3
|
|
N2
|
A:3XB800
|
2.7
|
21.5
|
0.7
|
|
OE2
|
A:GLU592
|
2.9
|
22.7
|
0.4
|
|
C16
|
A:3XB800
|
2.9
|
24.5
|
0.7
|
|
N2
|
A:3XB800
|
3.0
|
20.4
|
0.3
|
|
OE1
|
A:GLU592
|
3.1
|
28.5
|
0.6
|
|
OE1
|
A:GLU592
|
3.1
|
22.9
|
0.4
|
|
CD
|
A:GLU592
|
3.2
|
21.5
|
0.4
|
|
C2
|
A:3XB800
|
3.3
|
20.6
|
0.3
|
|
C16
|
A:3XB800
|
3.4
|
19.0
|
0.3
|
|
CE2
|
A:TYR588
|
3.5
|
26.4
|
1.0
|
|
C2
|
A:3XB800
|
3.5
|
20.0
|
0.7
|
|
C4
|
A:3XB800
|
3.5
|
19.9
|
0.3
|
|
C12
|
A:3XB800
|
3.5
|
23.9
|
0.7
|
|
CB
|
A:PRO565
|
3.5
|
22.8
|
1.0
|
|
C11
|
A:3XB800
|
3.5
|
19.2
|
0.3
|
|
F5
|
A:3XB800
|
3.9
|
21.0
|
0.3
|
|
O
|
A:HOH1005
|
3.9
|
17.0
|
1.0
|
|
OH
|
A:TYR588
|
4.0
|
30.4
|
1.0
|
|
CZ
|
A:TYR588
|
4.1
|
27.6
|
1.0
|
|
CD
|
A:GLU592
|
4.2
|
24.9
|
0.6
|
|
C15
|
A:3XB800
|
4.2
|
18.8
|
0.3
|
|
OE1
|
A:GLN478
|
4.2
|
32.1
|
1.0
|
|
CD2
|
A:TYR588
|
4.2
|
25.5
|
1.0
|
|
C15
|
A:3XB800
|
4.3
|
24.1
|
0.7
|
|
CG
|
A:GLU592
|
4.3
|
24.1
|
0.4
|
|
C1
|
A:3XB800
|
4.3
|
20.6
|
0.3
|
|
CA
|
A:PRO565
|
4.4
|
23.9
|
1.0
|
|
C12
|
A:3XB800
|
4.4
|
19.0
|
0.3
|
|
CD
|
A:GLN478
|
4.6
|
30.6
|
1.0
|
|
C1
|
A:3XB800
|
4.6
|
21.3
|
0.7
|
|
F6
|
A:3XB800
|
4.6
|
20.5
|
0.3
|
|
C13
|
A:3XB800
|
4.7
|
25.1
|
0.7
|
|
OE2
|
A:GLU592
|
4.7
|
20.9
|
0.6
|
|
NE2
|
A:GLN478
|
4.8
|
32.5
|
1.0
|
|
CG
|
A:PRO565
|
4.8
|
23.8
|
1.0
|
|
C
|
A:PRO565
|
4.9
|
23.4
|
1.0
|
|
C14
|
A:3XB800
|
5.0
|
23.8
|
0.7
|
|
C14
|
A:3XB800
|
5.0
|
19.1
|
0.3
|
|
Fluorine binding site 4 out
of 12 in 3nlx
Go back to
Fluorine Binding Sites List in 3nlx
Fluorine binding site 4 out
of 12 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F800
b:20.5
occ:0.30
|
F6
|
A:3XB800
|
0.0
|
20.5
|
0.3
|
|
C4
|
A:3XB800
|
1.3
|
19.9
|
0.3
|
|
F5
|
A:3XB800
|
2.1
|
21.0
|
0.3
|
|
C11
|
A:3XB800
|
2.3
|
19.2
|
0.3
|
|
C3
|
A:3XB800
|
2.4
|
19.8
|
0.3
|
|
C3
|
A:3XB800
|
2.6
|
20.1
|
0.7
|
|
C12
|
A:3XB800
|
2.7
|
19.0
|
0.3
|
|
O
|
A:HOH1018
|
3.0
|
40.1
|
1.0
|
|
N2
|
A:3XB800
|
3.0
|
20.4
|
0.3
|
|
C11
|
A:3XB800
|
3.3
|
23.6
|
0.7
|
|
CHA
|
A:HEM750
|
3.3
|
20.2
|
1.0
|
|
C12
|
A:3XB800
|
3.3
|
23.9
|
0.7
|
|
CG2
|
A:VAL567
|
3.4
|
23.5
|
1.0
|
|
C4D
|
A:HEM750
|
3.4
|
21.0
|
1.0
|
|
C4
|
A:3XB800
|
3.4
|
23.1
|
0.7
|
|
C16
|
A:3XB800
|
3.6
|
19.0
|
0.3
|
|
C1A
|
A:HEM750
|
3.6
|
20.8
|
1.0
|
|
N2
|
A:3XB800
|
3.8
|
21.5
|
0.7
|
|
ND
|
A:HEM750
|
3.8
|
21.5
|
1.0
|
|
CBA
|
A:HEM750
|
3.8
|
30.3
|
1.0
|
|
F5
|
A:3XB800
|
3.8
|
22.7
|
0.7
|
|
CBD
|
A:HEM750
|
3.8
|
24.2
|
1.0
|
|
C16
|
A:3XB800
|
3.9
|
24.5
|
0.7
|
|
C3D
|
A:HEM750
|
4.0
|
22.6
|
1.0
|
|
C13
|
A:3XB800
|
4.0
|
25.1
|
0.7
|
|
C13
|
A:3XB800
|
4.1
|
18.6
|
0.3
|
|
NA
|
A:HEM750
|
4.1
|
23.4
|
1.0
|
|
C2
|
A:3XB800
|
4.3
|
20.6
|
0.3
|
|
C2A
|
A:HEM750
|
4.3
|
23.1
|
1.0
|
|
C2
|
A:3XB800
|
4.4
|
20.0
|
0.7
|
|
C1D
|
A:HEM750
|
4.5
|
21.1
|
1.0
|
|
C15
|
A:3XB800
|
4.5
|
24.1
|
0.7
|
|
O2A
|
A:HEM750
|
4.5
|
31.6
|
1.0
|
|
C14
|
A:3XB800
|
4.5
|
23.8
|
0.7
|
|
CAD
|
A:HEM750
|
4.5
|
23.7
|
1.0
|
|
FE
|
A:HEM750
|
4.6
|
21.6
|
1.0
|
|
F6
|
A:3XB800
|
4.6
|
21.9
|
0.7
|
|
C2D
|
A:HEM750
|
4.6
|
22.5
|
1.0
|
|
CE1
|
A:PHE584
|
4.7
|
22.6
|
1.0
|
|
CAA
|
A:HEM750
|
4.7
|
26.4
|
1.0
|
|
CB
|
A:VAL567
|
4.7
|
23.6
|
1.0
|
|
F13
|
A:3XB800
|
4.7
|
25.9
|
0.7
|
|
C15
|
A:3XB800
|
4.7
|
18.8
|
0.3
|
|
CGA
|
A:HEM750
|
4.7
|
32.1
|
1.0
|
|
O2D
|
A:HEM750
|
4.8
|
25.4
|
1.0
|
|
CGD
|
A:HEM750
|
4.9
|
26.1
|
1.0
|
|
C14
|
A:3XB800
|
4.9
|
19.1
|
0.3
|
|
F13
|
A:3XB800
|
4.9
|
19.5
|
0.3
|
|
C4A
|
A:HEM750
|
4.9
|
24.3
|
1.0
|
|
CZ
|
A:PHE584
|
5.0
|
22.7
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 3nlx
Go back to
Fluorine Binding Sites List in 3nlx
Fluorine binding site 5 out
of 12 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F800
b:25.9
occ:0.70
|
F13
|
A:3XB800
|
0.0
|
25.9
|
0.7
|
|
F13
|
A:3XB800
|
1.0
|
19.5
|
0.3
|
|
C13
|
A:3XB800
|
1.3
|
25.1
|
0.7
|
|
C13
|
A:3XB800
|
1.7
|
18.6
|
0.3
|
|
C12
|
A:3XB800
|
2.3
|
19.0
|
0.3
|
|
C12
|
A:3XB800
|
2.4
|
23.9
|
0.7
|
|
C14
|
A:3XB800
|
2.4
|
23.8
|
0.7
|
|
C14
|
A:3XB800
|
2.9
|
19.1
|
0.3
|
|
N
|
A:GLY586
|
3.2
|
22.0
|
1.0
|
|
CA
|
A:SER585
|
3.5
|
21.3
|
1.0
|
|
O
|
A:PRO565
|
3.5
|
21.9
|
1.0
|
|
CD1
|
A:PHE584
|
3.5
|
21.9
|
1.0
|
|
C
|
A:SER585
|
3.6
|
21.5
|
1.0
|
|
C11
|
A:3XB800
|
3.6
|
19.2
|
0.3
|
|
CE1
|
A:PHE584
|
3.6
|
22.6
|
1.0
|
|
C11
|
A:3XB800
|
3.6
|
23.6
|
0.7
|
|
C15
|
A:3XB800
|
3.7
|
24.1
|
0.7
|
|
O
|
A:PHE584
|
3.8
|
20.4
|
1.0
|
|
N
|
A:SER585
|
4.0
|
21.1
|
1.0
|
|
C1C
|
A:HEM750
|
4.0
|
20.8
|
1.0
|
|
C15
|
A:3XB800
|
4.0
|
18.8
|
0.3
|
|
C16
|
A:3XB800
|
4.1
|
24.5
|
0.7
|
|
C
|
A:PHE584
|
4.2
|
21.7
|
1.0
|
|
CHC
|
A:HEM750
|
4.2
|
21.2
|
1.0
|
|
CA
|
A:GLY586
|
4.2
|
22.7
|
1.0
|
|
NC
|
A:HEM750
|
4.3
|
19.6
|
1.0
|
|
C16
|
A:3XB800
|
4.3
|
19.0
|
0.3
|
|
C
|
A:PRO565
|
4.3
|
23.4
|
1.0
|
|
C2C
|
A:HEM750
|
4.3
|
21.9
|
1.0
|
|
O
|
A:SER585
|
4.4
|
20.2
|
1.0
|
|
N
|
A:VAL567
|
4.4
|
23.9
|
1.0
|
|
CA
|
A:ALA566
|
4.6
|
23.1
|
1.0
|
|
CG2
|
A:VAL567
|
4.7
|
23.5
|
1.0
|
|
C4B
|
A:HEM750
|
4.7
|
23.1
|
1.0
|
|
C4
|
A:3XB800
|
4.7
|
19.9
|
0.3
|
|
C4C
|
A:HEM750
|
4.7
|
20.1
|
1.0
|
|
F6
|
A:3XB800
|
4.7
|
20.5
|
0.3
|
|
C3C
|
A:HEM750
|
4.7
|
22.3
|
1.0
|
|
F5
|
A:3XB800
|
4.7
|
22.7
|
0.7
|
|
CG
|
A:PHE584
|
4.7
|
22.3
|
1.0
|
|
CB
|
A:SER585
|
4.7
|
22.3
|
1.0
|
|
N
|
A:ALA566
|
4.8
|
22.9
|
1.0
|
|
CMC
|
A:HEM750
|
4.8
|
23.9
|
1.0
|
|
C4
|
A:3XB800
|
4.8
|
23.1
|
0.7
|
|
NB
|
A:HEM750
|
4.9
|
22.8
|
1.0
|
|
CB
|
A:PRO565
|
4.9
|
22.8
|
1.0
|
|
CZ
|
A:PHE584
|
4.9
|
22.7
|
1.0
|
|
CG
|
A:PRO565
|
5.0
|
23.8
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 3nlx
Go back to
Fluorine Binding Sites List in 3nlx
Fluorine binding site 6 out
of 12 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F800
b:19.5
occ:0.30
|
F13
|
A:3XB800
|
0.0
|
19.5
|
0.3
|
|
F13
|
A:3XB800
|
1.0
|
25.9
|
0.7
|
|
C13
|
A:3XB800
|
1.3
|
18.6
|
0.3
|
|
C13
|
A:3XB800
|
1.5
|
25.1
|
0.7
|
|
C14
|
A:3XB800
|
1.9
|
23.8
|
0.7
|
|
C12
|
A:3XB800
|
2.4
|
19.0
|
0.3
|
|
C14
|
A:3XB800
|
2.4
|
19.1
|
0.3
|
|
C12
|
A:3XB800
|
2.9
|
23.9
|
0.7
|
|
N
|
A:GLY586
|
3.0
|
22.0
|
1.0
|
|
C1C
|
A:HEM750
|
3.2
|
20.8
|
1.0
|
|
CHC
|
A:HEM750
|
3.2
|
21.2
|
1.0
|
|
C15
|
A:3XB800
|
3.3
|
24.1
|
0.7
|
|
C
|
A:SER585
|
3.5
|
21.5
|
1.0
|
|
NC
|
A:HEM750
|
3.6
|
19.6
|
1.0
|
|
C11
|
A:3XB800
|
3.6
|
19.2
|
0.3
|
|
C15
|
A:3XB800
|
3.6
|
18.8
|
0.3
|
|
C4B
|
A:HEM750
|
3.7
|
23.1
|
1.0
|
|
C2C
|
A:HEM750
|
3.7
|
21.9
|
1.0
|
|
CA
|
A:GLY586
|
3.7
|
22.7
|
1.0
|
|
CA
|
A:SER585
|
3.8
|
21.3
|
1.0
|
|
CD1
|
A:PHE584
|
3.9
|
21.9
|
1.0
|
|
C11
|
A:3XB800
|
3.9
|
23.6
|
0.7
|
|
NB
|
A:HEM750
|
4.0
|
22.8
|
1.0
|
|
CE1
|
A:PHE584
|
4.0
|
22.6
|
1.0
|
|
O
|
A:PRO565
|
4.1
|
21.9
|
1.0
|
|
C16
|
A:3XB800
|
4.1
|
24.5
|
0.7
|
|
C16
|
A:3XB800
|
4.1
|
19.0
|
0.3
|
|
CMC
|
A:HEM750
|
4.2
|
23.9
|
1.0
|
|
C4C
|
A:HEM750
|
4.2
|
20.1
|
1.0
|
|
O
|
A:SER585
|
4.2
|
20.2
|
1.0
|
|
C3C
|
A:HEM750
|
4.3
|
22.3
|
1.0
|
|
N
|
A:SER585
|
4.4
|
21.1
|
1.0
|
|
FE
|
A:HEM750
|
4.5
|
21.6
|
1.0
|
|
C3B
|
A:HEM750
|
4.6
|
25.4
|
1.0
|
|
C
|
A:GLY586
|
4.6
|
24.0
|
1.0
|
|
O
|
A:PHE584
|
4.6
|
20.4
|
1.0
|
|
C
|
A:PHE584
|
4.8
|
21.7
|
1.0
|
|
N
|
A:TRP587
|
4.8
|
23.3
|
1.0
|
|
C4
|
A:3XB800
|
4.9
|
19.9
|
0.3
|
|
F6
|
A:3XB800
|
4.9
|
20.5
|
0.3
|
|
C1B
|
A:HEM750
|
4.9
|
22.9
|
1.0
|
|
C
|
A:PRO565
|
5.0
|
23.4
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 3nlx
Go back to
Fluorine Binding Sites List in 3nlx
Fluorine binding site 7 out
of 12 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F800
b:25.6
occ:0.70
|
F5
|
B:3XB800
|
0.0
|
25.6
|
0.7
|
|
C4
|
B:3XB800
|
1.3
|
26.0
|
0.7
|
|
F6
|
B:3XB800
|
2.1
|
26.1
|
0.7
|
|
C3
|
B:3XB800
|
2.2
|
17.1
|
0.3
|
|
C11
|
B:3XB800
|
2.3
|
24.6
|
0.7
|
|
C3
|
B:3XB800
|
2.4
|
24.0
|
0.7
|
|
C12
|
B:3XB800
|
2.6
|
24.9
|
0.7
|
|
N2
|
B:3XB800
|
3.0
|
25.2
|
0.7
|
|
N2
|
B:3XB800
|
3.1
|
18.4
|
0.3
|
|
C2
|
B:3XB800
|
3.1
|
20.1
|
0.3
|
|
C2
|
B:3XB800
|
3.2
|
24.3
|
0.7
|
|
CG2
|
B:VAL567
|
3.3
|
21.0
|
1.0
|
|
C4
|
B:3XB800
|
3.3
|
17.0
|
0.3
|
|
C11
|
B:3XB800
|
3.4
|
16.9
|
0.3
|
|
C16
|
B:3XB800
|
3.6
|
26.0
|
0.7
|
|
C12
|
B:3XB800
|
3.6
|
18.0
|
0.3
|
|
OE1
|
B:GLN478
|
3.7
|
30.7
|
1.0
|
|
CB
|
B:PRO565
|
3.8
|
19.7
|
1.0
|
|
CD
|
B:GLN478
|
3.8
|
29.4
|
1.0
|
|
F6
|
B:3XB800
|
4.0
|
17.1
|
0.3
|
|
C13
|
B:3XB800
|
4.0
|
26.3
|
0.7
|
|
N
|
B:ALA566
|
4.0
|
21.4
|
1.0
|
|
C
|
B:PRO565
|
4.1
|
20.4
|
1.0
|
|
C16
|
B:3XB800
|
4.1
|
16.2
|
0.3
|
|
CG
|
B:GLN478
|
4.1
|
25.3
|
1.0
|
|
CA
|
B:PRO565
|
4.2
|
20.4
|
1.0
|
|
N
|
B:VAL567
|
4.2
|
20.1
|
1.0
|
|
F5
|
B:3XB800
|
4.4
|
17.6
|
0.3
|
|
NE2
|
B:GLN478
|
4.4
|
29.4
|
1.0
|
|
C13
|
B:3XB800
|
4.4
|
17.0
|
0.3
|
|
OE2
|
B:GLU592
|
4.5
|
20.8
|
0.5
|
|
C
|
B:ALA566
|
4.5
|
21.9
|
1.0
|
|
CB
|
B:VAL567
|
4.6
|
19.3
|
1.0
|
|
C1
|
B:3XB800
|
4.6
|
20.9
|
0.3
|
|
CA
|
B:VAL567
|
4.6
|
19.6
|
1.0
|
|
O
|
B:PRO565
|
4.6
|
20.3
|
1.0
|
|
C1
|
B:3XB800
|
4.7
|
24.4
|
0.7
|
|
O
|
B:HOH1248
|
4.7
|
33.5
|
1.0
|
|
C15
|
B:3XB800
|
4.7
|
25.9
|
0.7
|
|
CA
|
B:ALA566
|
4.8
|
21.0
|
1.0
|
|
OE1
|
B:GLU592
|
4.8
|
20.3
|
0.5
|
|
C15
|
B:3XB800
|
4.8
|
16.6
|
0.3
|
|
F13
|
B:3XB800
|
4.8
|
28.6
|
0.7
|
|
C14
|
B:3XB800
|
4.9
|
26.2
|
0.7
|
|
OE1
|
B:GLU592
|
4.9
|
21.1
|
0.5
|
|
C14
|
B:3XB800
|
4.9
|
16.0
|
0.3
|
|
Fluorine binding site 8 out
of 12 in 3nlx
Go back to
Fluorine Binding Sites List in 3nlx
Fluorine binding site 8 out
of 12 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F800
b:17.6
occ:0.30
|
F5
|
B:3XB800
|
0.0
|
17.6
|
0.3
|
|
C4
|
B:3XB800
|
1.3
|
17.0
|
0.3
|
|
F6
|
B:3XB800
|
2.1
|
17.1
|
0.3
|
|
CBA
|
B:HEM750
|
2.2
|
29.0
|
1.0
|
|
C11
|
B:3XB800
|
2.3
|
16.9
|
0.3
|
|
C3
|
B:3XB800
|
2.3
|
17.1
|
0.3
|
|
C3
|
B:3XB800
|
2.3
|
24.0
|
0.7
|
|
C16
|
B:3XB800
|
2.7
|
16.2
|
0.3
|
|
N2
|
B:3XB800
|
2.8
|
18.4
|
0.3
|
|
C2A
|
B:HEM750
|
2.9
|
22.1
|
1.0
|
|
C1A
|
B:HEM750
|
2.9
|
19.6
|
1.0
|
|
C16
|
B:3XB800
|
3.1
|
26.0
|
0.7
|
|
C11
|
B:3XB800
|
3.2
|
24.6
|
0.7
|
|
CAA
|
B:HEM750
|
3.2
|
24.1
|
1.0
|
|
CGA
|
B:HEM750
|
3.3
|
28.2
|
1.0
|
|
CHA
|
B:HEM750
|
3.3
|
16.7
|
1.0
|
|
N2
|
B:3XB800
|
3.3
|
25.2
|
0.7
|
|
C4
|
B:3XB800
|
3.3
|
26.0
|
0.7
|
|
C3A
|
B:HEM750
|
3.4
|
22.7
|
1.0
|
|
O2A
|
B:HEM750
|
3.4
|
27.4
|
1.0
|
|
NA
|
B:HEM750
|
3.5
|
21.7
|
1.0
|
|
C12
|
B:3XB800
|
3.5
|
18.0
|
0.3
|
|
OE1
|
B:GLU592
|
3.5
|
21.1
|
0.5
|
|
OE1
|
B:GLU592
|
3.6
|
20.3
|
0.5
|
|
C4A
|
B:HEM750
|
3.7
|
22.8
|
1.0
|
|
C15
|
B:3XB800
|
3.9
|
25.9
|
0.7
|
|
C12
|
B:3XB800
|
4.0
|
24.9
|
0.7
|
|
F6
|
B:3XB800
|
4.0
|
26.1
|
0.7
|
|
C4D
|
B:HEM750
|
4.1
|
19.8
|
1.0
|
|
C15
|
B:3XB800
|
4.1
|
16.6
|
0.3
|
|
C2
|
B:3XB800
|
4.3
|
20.1
|
0.3
|
|
O
|
B:HOH1248
|
4.3
|
33.5
|
1.0
|
|
CD
|
B:GLU592
|
4.3
|
18.7
|
0.5
|
|
CMA
|
B:HEM750
|
4.3
|
23.5
|
1.0
|
|
F5
|
B:3XB800
|
4.4
|
25.6
|
0.7
|
|
O1A
|
B:HEM750
|
4.4
|
33.4
|
1.0
|
|
CD
|
B:GLU592
|
4.5
|
18.6
|
0.5
|
|
C14
|
B:3XB800
|
4.5
|
26.2
|
0.7
|
|
C13
|
B:3XB800
|
4.6
|
26.3
|
0.7
|
|
C2
|
B:3XB800
|
4.6
|
24.3
|
0.7
|
|
ND
|
B:HEM750
|
4.6
|
21.4
|
1.0
|
|
C13
|
B:3XB800
|
4.6
|
17.0
|
0.3
|
|
OE2
|
B:GLU592
|
4.7
|
20.8
|
0.5
|
|
OE2
|
B:GLU592
|
4.7
|
14.5
|
0.5
|
|
CHB
|
B:HEM750
|
4.8
|
21.6
|
1.0
|
|
FE
|
B:HEM750
|
4.8
|
20.4
|
1.0
|
|
C14
|
B:3XB800
|
4.9
|
16.0
|
0.3
|
|
Fluorine binding site 9 out
of 12 in 3nlx
Go back to
Fluorine Binding Sites List in 3nlx
Fluorine binding site 9 out
of 12 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F800
b:26.1
occ:0.70
|
F6
|
B:3XB800
|
0.0
|
26.1
|
0.7
|
|
C4
|
B:3XB800
|
1.3
|
26.0
|
0.7
|
|
F5
|
B:3XB800
|
2.1
|
25.6
|
0.7
|
|
C11
|
B:3XB800
|
2.3
|
24.6
|
0.7
|
|
C3
|
B:3XB800
|
2.4
|
24.0
|
0.7
|
|
C3
|
B:3XB800
|
2.4
|
17.1
|
0.3
|
|
N2
|
B:3XB800
|
2.7
|
25.2
|
0.7
|
|
C16
|
B:3XB800
|
2.8
|
26.0
|
0.7
|
|
OE1
|
B:GLU592
|
2.9
|
20.3
|
0.5
|
|
OE2
|
B:GLU592
|
2.9
|
20.8
|
0.5
|
|
OE1
|
B:GLU592
|
3.1
|
21.1
|
0.5
|
|
CD
|
B:GLU592
|
3.2
|
18.6
|
0.5
|
|
N2
|
B:3XB800
|
3.2
|
18.4
|
0.3
|
|
C2
|
B:3XB800
|
3.4
|
20.1
|
0.3
|
|
CB
|
B:PRO565
|
3.5
|
19.7
|
1.0
|
|
C12
|
B:3XB800
|
3.5
|
24.9
|
0.7
|
|
CE2
|
B:TYR588
|
3.5
|
22.8
|
1.0
|
|
C2
|
B:3XB800
|
3.5
|
24.3
|
0.7
|
|
C4
|
B:3XB800
|
3.5
|
17.0
|
0.3
|
|
C16
|
B:3XB800
|
3.5
|
16.2
|
0.3
|
|
C11
|
B:3XB800
|
3.6
|
16.9
|
0.3
|
|
O
|
B:HOH1006
|
3.9
|
16.4
|
1.0
|
|
F5
|
B:3XB800
|
4.0
|
17.6
|
0.3
|
|
CD
|
B:GLU592
|
4.0
|
18.7
|
0.5
|
|
CZ
|
B:TYR588
|
4.1
|
24.5
|
1.0
|
|
OH
|
B:TYR588
|
4.1
|
23.4
|
1.0
|
|
OE1
|
B:GLN478
|
4.2
|
30.7
|
1.0
|
|
C15
|
B:3XB800
|
4.2
|
25.9
|
0.7
|
|
CD2
|
B:TYR588
|
4.2
|
21.6
|
1.0
|
|
CG
|
B:GLU592
|
4.3
|
19.9
|
0.5
|
|
C15
|
B:3XB800
|
4.3
|
16.6
|
0.3
|
|
CA
|
B:PRO565
|
4.4
|
20.4
|
1.0
|
|
C12
|
B:3XB800
|
4.4
|
18.0
|
0.3
|
|
C1
|
B:3XB800
|
4.5
|
20.9
|
0.3
|
|
CD
|
B:GLN478
|
4.6
|
29.4
|
1.0
|
|
OE2
|
B:GLU592
|
4.6
|
14.5
|
0.5
|
|
F6
|
B:3XB800
|
4.6
|
17.1
|
0.3
|
|
C13
|
B:3XB800
|
4.7
|
26.3
|
0.7
|
|
C1
|
B:3XB800
|
4.7
|
24.4
|
0.7
|
|
CG
|
B:PRO565
|
4.7
|
21.2
|
1.0
|
|
NE2
|
B:GLN478
|
4.8
|
29.4
|
1.0
|
|
C14
|
B:3XB800
|
4.9
|
26.2
|
0.7
|
|
C
|
B:PRO565
|
4.9
|
20.4
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 3nlx
Go back to
Fluorine Binding Sites List in 3nlx
Fluorine binding site 10 out
of 12 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(3-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F800
b:17.1
occ:0.30
|
F6
|
B:3XB800
|
0.0
|
17.1
|
0.3
|
|
C4
|
B:3XB800
|
1.3
|
17.0
|
0.3
|
|
F5
|
B:3XB800
|
2.1
|
17.6
|
0.3
|
|
C11
|
B:3XB800
|
2.3
|
16.9
|
0.3
|
|
C3
|
B:3XB800
|
2.4
|
17.1
|
0.3
|
|
C3
|
B:3XB800
|
2.6
|
24.0
|
0.7
|
|
C12
|
B:3XB800
|
2.7
|
18.0
|
0.3
|
|
N2
|
B:3XB800
|
3.0
|
18.4
|
0.3
|
|
O
|
B:HOH1248
|
3.2
|
33.5
|
1.0
|
|
C11
|
B:3XB800
|
3.3
|
24.6
|
0.7
|
|
CHA
|
B:HEM750
|
3.3
|
16.7
|
1.0
|
|
CG2
|
B:VAL567
|
3.4
|
21.0
|
1.0
|
|
C4D
|
B:HEM750
|
3.4
|
19.8
|
1.0
|
|
C12
|
B:3XB800
|
3.4
|
24.9
|
0.7
|
|
C4
|
B:3XB800
|
3.5
|
26.0
|
0.7
|
|
C16
|
B:3XB800
|
3.6
|
16.2
|
0.3
|
|
C1A
|
B:HEM750
|
3.7
|
19.6
|
1.0
|
|
N2
|
B:3XB800
|
3.7
|
25.2
|
0.7
|
|
ND
|
B:HEM750
|
3.8
|
21.4
|
1.0
|
|
CBD
|
B:HEM750
|
3.8
|
20.1
|
1.0
|
|
CBA
|
B:HEM750
|
3.9
|
29.0
|
1.0
|
|
C16
|
B:3XB800
|
3.9
|
26.0
|
0.7
|
|
C3D
|
B:HEM750
|
4.0
|
20.9
|
1.0
|
|
F5
|
B:3XB800
|
4.0
|
25.6
|
0.7
|
|
C13
|
B:3XB800
|
4.0
|
26.3
|
0.7
|
|
C13
|
B:3XB800
|
4.1
|
17.0
|
0.3
|
|
NA
|
B:HEM750
|
4.2
|
21.7
|
1.0
|
|
C2
|
B:3XB800
|
4.2
|
20.1
|
0.3
|
|
C2A
|
B:HEM750
|
4.3
|
22.1
|
1.0
|
|
O2A
|
B:HEM750
|
4.5
|
27.4
|
1.0
|
|
C1D
|
B:HEM750
|
4.5
|
20.3
|
1.0
|
|
C2
|
B:3XB800
|
4.5
|
24.3
|
0.7
|
|
C15
|
B:3XB800
|
4.5
|
25.9
|
0.7
|
|
C14
|
B:3XB800
|
4.6
|
26.2
|
0.7
|
|
CAD
|
B:HEM750
|
4.6
|
19.2
|
1.0
|
|
C2D
|
B:HEM750
|
4.6
|
19.1
|
1.0
|
|
F6
|
B:3XB800
|
4.6
|
26.1
|
0.7
|
|
FE
|
B:HEM750
|
4.7
|
20.4
|
1.0
|
|
CB
|
B:VAL567
|
4.7
|
19.3
|
1.0
|
|
CE1
|
B:PHE584
|
4.7
|
18.7
|
1.0
|
|
C15
|
B:3XB800
|
4.7
|
16.6
|
0.3
|
|
CAA
|
B:HEM750
|
4.7
|
24.1
|
1.0
|
|
F13
|
B:3XB800
|
4.7
|
28.6
|
0.7
|
|
CGA
|
B:HEM750
|
4.7
|
28.2
|
1.0
|
|
O2D
|
B:HEM750
|
4.8
|
23.3
|
1.0
|
|
F13
|
B:3XB800
|
4.9
|
19.0
|
0.3
|
|
CGD
|
B:HEM750
|
4.9
|
23.8
|
1.0
|
|
C14
|
B:3XB800
|
4.9
|
16.0
|
0.3
|
|
C4A
|
B:HEM750
|
5.0
|
22.8
|
1.0
|
|
Reference:
F.Xue,
H.Li,
S.L.Delker,
J.Fang,
P.Martasek,
L.J.Roman,
T.L.Poulos,
R.B.Silverman.
Potent, Highly Selective, and Orally Bioavailable Gem-Difluorinated Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. J.Am.Chem.Soc. V. 132 14229 2010.
ISSN: ISSN 0002-7863
PubMed: 20843082
DOI: 10.1021/JA106175Q
Page generated: Wed Jul 31 20:58:29 2024
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