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Fluorine in PDB 3nlz: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-Phenylethylamino)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-Phenylethylamino)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-Phenylethylamino)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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3nlz 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) 38.64 / 1.92
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.910, 110.433, 163.991, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 21

Other elements in 3nlz:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine 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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3nlz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3nlz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 3nlz

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Fluorine binding site 1 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-Phenylethylamino)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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:25.6
occ:0.60
 F5 A:3XD800 0.0 25.6 0.6
C4 A:3XD800 1.3 25.4 0.6
F6 A:3XD800 2.1 24.2 0.6
C3 A:3XD800 2.3 34.1 0.4
C11 A:3XD800 2.3 25.4 0.6
C3 A:3XD800 2.3 21.5 0.6
C12 A:3XD800 2.7 27.0 0.6
N2 A:3XD800 2.8 32.7 0.4
N2 A:3XD800 2.9 23.4 0.6
C2 A:3XD800 2.9 21.9 0.6
C2 A:3XD800 2.9 30.0 0.4
C4 A:3XD800 3.1 36.4 0.4
CG2 A:VAL567 3.1 26.7 1.0
F6 A:3XD800 3.3 38.0 0.4
C11 A:3XD800 3.4 35.9 0.4
C16 A:3XD800 3.6 27.4 0.6
OE1 A:GLN478 3.7 36.9 1.0
CD A:GLN478 3.7 36.3 1.0
C16 A:3XD800 3.8 35.0 0.4
CB A:PRO565 3.9 26.4 1.0
CG A:GLN478 4.0 33.1 1.0
C12 A:3XD800 4.0 36.4 0.4
N A:ALA566 4.1 27.3 1.0
C13 A:3XD800 4.1 27.2 0.6
C A:PRO565 4.2 27.0 1.0
N A:VAL567 4.2 27.0 1.0
NE2 A:GLN478 4.2 37.0 1.0
F5 A:3XD800 4.3 38.6 0.4
CA A:PRO565 4.4 27.6 1.0
C1 A:3XD800 4.4 24.1 0.6
OE2 A:GLU592 4.4 31.8 0.5
C1 A:3XD800 4.4 28.0 0.4
CB A:VAL567 4.4 26.3 1.0
C A:ALA566 4.5 28.3 1.0
CA A:VAL567 4.5 27.0 1.0
O A:HOH1010 4.6 45.9 1.0
C15 A:3XD800 4.7 35.6 0.4
C15 A:3XD800 4.7 25.9 0.6
CA A:ALA566 4.8 27.2 1.0
O A:PRO565 4.8 26.1 1.0
C14 A:3XD800 4.9 26.4 0.6
C13 A:3XD800 4.9 35.5 0.4
OE1 A:GLU592 4.9 31.3 0.5
OE1 A:GLU592 4.9 26.7 0.5

Fluorine binding site 2 out of 8 in 3nlz

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Fluorine binding site 2 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-Phenylethylamino)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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:38.6
occ:0.40
 F5 A:3XD800 0.0 38.6 0.4
C4 A:3XD800 1.3 36.4 0.4
F6 A:3XD800 2.1 38.0 0.4
CBA A:HEM750 2.1 31.4 1.0
C3 A:3XD800 2.2 21.5 0.6
C11 A:3XD800 2.3 35.9 0.4
C3 A:3XD800 2.3 34.1 0.4
C12 A:3XD800 2.9 36.4 0.4
C2A A:HEM750 2.9 27.9 1.0
N2 A:3XD800 2.9 32.7 0.4
C1A A:HEM750 2.9 26.4 1.0
CAA A:HEM750 3.1 30.1 1.0
CHA A:HEM750 3.2 25.9 1.0
CGA A:HEM750 3.2 32.5 1.0
C16 A:3XD800 3.3 27.4 0.6
C11 A:3XD800 3.3 25.4 0.6
C4 A:3XD800 3.3 25.4 0.6
N2 A:3XD800 3.3 23.4 0.6
C16 A:3XD800 3.3 35.0 0.4
O2A A:HEM750 3.4 33.3 1.0
OE1 A:GLU592 3.5 26.7 0.5
C3A A:HEM750 3.5 27.6 1.0
NA A:HEM750 3.6 27.4 1.0
OE1 A:GLU592 3.6 31.3 0.5
O A:HOH1010 3.6 45.9 1.0
C4A A:HEM750 3.9 27.3 1.0
C4D A:HEM750 4.0 25.6 1.0
F6 A:3XD800 4.0 24.2 0.6
C15 A:3XD800 4.0 25.9 0.6
C12 A:3XD800 4.1 27.0 0.6
C13 A:3XD800 4.2 35.5 0.4
F5 A:3XD800 4.3 25.6 0.6
C2 A:3XD800 4.3 30.0 0.4
O1A A:HEM750 4.3 31.9 1.0
CMA A:HEM750 4.4 27.7 1.0
C2 A:3XD800 4.5 21.9 0.6
CD A:GLU592 4.5 24.4 0.5
C15 A:3XD800 4.5 35.6 0.4
CD A:GLU592 4.5 30.2 0.5
ND A:HEM750 4.6 25.9 1.0
OE2 A:GLU592 4.6 31.8 0.5
C14 A:3XD800 4.7 26.4 0.6
C13 A:3XD800 4.7 27.2 0.6
CBD A:HEM750 4.8 26.5 1.0
C14 A:3XD800 4.8 35.5 0.4
FE A:HEM750 4.9 25.8 1.0
C3D A:HEM750 4.9 26.2 1.0
CHB A:HEM750 5.0 25.7 1.0

Fluorine binding site 3 out of 8 in 3nlz

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Fluorine binding site 3 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-Phenylethylamino)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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:24.2
occ:0.60
 F6 A:3XD800 0.0 24.2 0.6
C4 A:3XD800 1.3 25.4 0.6
C3 A:3XD800 2.0 34.1 0.4
F5 A:3XD800 2.1 25.6 0.6
C3 A:3XD800 2.3 21.5 0.6
C11 A:3XD800 2.4 25.4 0.6
N2 A:3XD800 2.6 23.4 0.6
OE2 A:GLU592 2.8 31.8 0.5
C16 A:3XD800 2.9 27.4 0.6
N2 A:3XD800 3.0 32.7 0.4
OE1 A:GLU592 3.1 31.3 0.5
C2 A:3XD800 3.1 30.0 0.4
CD A:GLU592 3.1 30.2 0.5
OE1 A:GLU592 3.1 26.7 0.5
C4 A:3XD800 3.2 36.4 0.4
C12 A:3XD800 3.2 36.4 0.4
C11 A:3XD800 3.3 35.9 0.4
C2 A:3XD800 3.4 21.9 0.6
CB A:PRO565 3.5 26.4 1.0
CE2 A:TYR588 3.5 29.6 1.0
C12 A:3XD800 3.5 27.0 0.6
O A:HOH1011 3.8 17.8 1.0
F5 A:3XD800 4.0 38.6 0.4
OH A:TYR588 4.1 31.8 1.0
F6 A:3XD800 4.1 38.0 0.4
CZ A:TYR588 4.1 29.8 1.0
C13 A:3XD800 4.1 35.5 0.4
OE1 A:GLN478 4.2 36.9 1.0
CD A:GLU592 4.2 24.4 0.5
C15 A:3XD800 4.2 25.9 0.6
C1 A:3XD800 4.3 28.0 0.4
CD2 A:TYR588 4.3 27.8 1.0
C16 A:3XD800 4.3 35.0 0.4
CG A:GLU592 4.3 31.2 0.5
CA A:PRO565 4.5 27.6 1.0
CD A:GLN478 4.5 36.3 1.0
C1 A:3XD800 4.6 24.1 0.6
CG A:PRO565 4.6 27.1 1.0
NE2 A:GLN478 4.7 37.0 1.0
C13 A:3XD800 4.7 27.2 0.6
OE2 A:GLU592 4.8 19.9 0.5
C14 A:3XD800 4.9 35.5 0.4
C14 A:3XD800 5.0 26.4 0.6
C A:PRO565 5.0 27.0 1.0
C15 A:3XD800 5.0 35.6 0.4

Fluorine binding site 4 out of 8 in 3nlz

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Fluorine binding site 4 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-Phenylethylamino)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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:38.0
occ:0.40
 F6 A:3XD800 0.0 38.0 0.4
C4 A:3XD800 1.3 36.4 0.4
F5 A:3XD800 2.1 38.6 0.4
C3 A:3XD800 2.1 21.5 0.6
C11 A:3XD800 2.3 35.9 0.4
C3 A:3XD800 2.4 34.1 0.4
N2 A:3XD800 2.6 32.7 0.4
C16 A:3XD800 2.7 35.0 0.4
C4 A:3XD800 2.9 25.4 0.6
C11 A:3XD800 2.9 25.4 0.6
O A:HOH1010 2.9 45.9 1.0
CG2 A:VAL567 3.0 26.7 1.0
C12 A:3XD800 3.1 27.0 0.6
F5 A:3XD800 3.3 25.6 0.6
N2 A:3XD800 3.3 23.4 0.6
C12 A:3XD800 3.6 36.4 0.4
C16 A:3XD800 3.7 27.4 0.6
C2 A:3XD800 3.9 21.9 0.6
CHA A:HEM750 3.9 25.9 1.0
C2 A:3XD800 3.9 30.0 0.4
C13 A:3XD800 3.9 27.2 0.6
CBA A:HEM750 4.0 31.4 1.0
C4D A:HEM750 4.0 25.6 1.0
CBD A:HEM750 4.0 26.5 1.0
C15 A:3XD800 4.1 35.6 0.4
F6 A:3XD800 4.1 24.2 0.6
C1A A:HEM750 4.1 26.4 1.0
ND A:HEM750 4.3 25.9 1.0
C15 A:3XD800 4.4 25.9 0.6
CB A:VAL567 4.4 26.3 1.0
O2A A:HEM750 4.5 33.3 1.0
C14 A:3XD800 4.5 26.4 0.6
C3D A:HEM750 4.5 26.2 1.0
NA A:HEM750 4.6 27.4 1.0
C2A A:HEM750 4.6 27.9 1.0
O2D A:HEM750 4.7 30.4 1.0
C13 A:3XD800 4.7 35.5 0.4
CGA A:HEM750 4.8 32.5 1.0
CE1 A:PHE584 4.8 25.6 1.0
C14 A:3XD800 4.9 35.5 0.4
CAA A:HEM750 4.9 30.1 1.0
CGD A:HEM750 4.9 30.3 1.0
CAD A:HEM750 5.0 27.7 1.0
OE1 A:GLU592 5.0 26.7 0.5
C1D A:HEM750 5.0 24.4 1.0

Fluorine binding site 5 out of 8 in 3nlz

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Fluorine binding site 5 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-Phenylethylamino)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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:25.9
occ:0.60
 F5 B:3XD800 0.0 25.9 0.6
C4 B:3XD800 1.3 25.3 0.6
C3 B:3XD800 2.1 30.3 0.4
F6 B:3XD800 2.1 26.1 0.6
C11 B:3XD800 2.3 23.6 0.6
C3 B:3XD800 2.3 22.8 0.6
C12 B:3XD800 2.6 24.1 0.6
N2 B:3XD800 2.9 23.4 0.6
N2 B:3XD800 3.0 29.1 0.4
C2 B:3XD800 3.0 29.0 0.4
C2 B:3XD800 3.1 24.0 0.6
C4 B:3XD800 3.3 31.7 0.4
CG2 B:VAL567 3.3 25.7 1.0
C11 B:3XD800 3.5 31.9 0.4
C16 B:3XD800 3.6 25.9 0.6
OE1 B:GLN478 3.6 34.2 1.0
CD B:GLN478 3.6 32.9 1.0
F6 B:3XD800 3.8 32.4 0.4
CB B:PRO565 3.9 23.8 1.0
CG B:GLN478 3.9 27.9 1.0
C16 B:3XD800 3.9 31.9 0.4
N B:ALA566 4.0 24.1 1.0
C13 B:3XD800 4.0 24.7 0.6
C12 B:3XD800 4.1 31.9 0.4
C B:PRO565 4.1 24.7 1.0
NE2 B:GLN478 4.2 31.9 1.0
CA B:PRO565 4.2 23.9 1.0
N B:VAL567 4.3 23.4 1.0
F5 B:3XD800 4.3 33.6 0.4
OE2 B:GLU592 4.4 25.0 0.5
C B:ALA566 4.5 24.8 1.0
C1 B:3XD800 4.5 24.7 0.6
C1 B:3XD800 4.6 28.5 0.4
O B:HOH1200 4.6 39.3 1.0
CB B:VAL567 4.6 22.8 1.0
CA B:VAL567 4.6 23.7 1.0
C15 B:3XD800 4.7 24.7 0.6
CA B:ALA566 4.8 24.6 1.0
O B:PRO565 4.8 24.4 1.0
C15 B:3XD800 4.8 31.9 0.4
OE1 B:GLU592 4.8 24.1 0.5
C14 B:3XD800 4.9 25.2 0.6
C13 B:3XD800 4.9 31.5 0.4
OE1 B:GLU592 5.0 27.6 0.5

Fluorine binding site 6 out of 8 in 3nlz

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Fluorine binding site 6 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-Phenylethylamino)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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:33.6
occ:0.40
 F5 B:3XD800 0.0 33.6 0.4
C4 B:3XD800 1.3 31.7 0.4
F6 B:3XD800 2.1 32.4 0.4
CBA B:HEM750 2.2 31.5 1.0
C3 B:3XD800 2.2 22.8 0.6
C11 B:3XD800 2.3 31.9 0.4
C3 B:3XD800 2.3 30.3 0.4
C12 B:3XD800 2.7 31.9 0.4
N2 B:3XD800 2.8 29.1 0.4
C16 B:3XD800 2.9 25.9 0.6
C2A B:HEM750 3.0 25.9 1.0
C11 B:3XD800 3.1 23.6 0.6
C4 B:3XD800 3.2 25.3 0.6
C1A B:HEM750 3.2 23.7 1.0
OE1 B:GLU592 3.2 24.1 0.5
N2 B:3XD800 3.2 23.4 0.6
CGA B:HEM750 3.2 30.4 1.0
OE1 B:GLU592 3.2 27.6 0.5
CAA B:HEM750 3.3 27.5 1.0
O2A B:HEM750 3.4 31.4 1.0
C3A B:HEM750 3.4 25.0 1.0
C16 B:3XD800 3.5 31.9 0.4
CHA B:HEM750 3.6 21.9 1.0
F6 B:3XD800 3.7 26.1 0.6
NA B:HEM750 3.7 24.1 1.0
C15 B:3XD800 3.8 24.7 0.6
C4A B:HEM750 3.9 24.3 1.0
CD B:GLU592 4.0 22.8 0.5
C13 B:3XD800 4.0 31.5 0.4
O B:HOH1200 4.1 39.3 1.0
C12 B:3XD800 4.2 24.1 0.6
C2 B:3XD800 4.2 29.0 0.4
CD B:GLU592 4.2 24.1 0.5
CMA B:HEM750 4.2 25.7 1.0
F5 B:3XD800 4.3 25.9 0.6
O1A B:HEM750 4.3 35.5 1.0
OE2 B:GLU592 4.4 25.0 0.5
C4D B:HEM750 4.4 22.9 1.0
C2 B:3XD800 4.5 24.0 0.6
OE2 B:GLU592 4.5 18.7 0.5
C15 B:3XD800 4.6 31.9 0.4
C14 B:3XD800 4.7 25.2 0.6
C14 B:3XD800 4.8 31.6 0.4
C13 B:3XD800 4.8 24.7 0.6
CHB B:HEM750 4.9 23.2 1.0
ND B:HEM750 4.9 22.4 1.0

Fluorine binding site 7 out of 8 in 3nlz

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Fluorine binding site 7 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-Phenylethylamino)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-Phenylethylamino)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:0.60
 F6 B:3XD800 0.0 26.1 0.6
C4 B:3XD800 1.3 25.3 0.6
F5 B:3XD800 2.1 25.9 0.6
C3 B:3XD800 2.2 30.3 0.4
C11 B:3XD800 2.3 23.6 0.6
C3 B:3XD800 2.3 22.8 0.6
N2 B:3XD800 2.8 23.4 0.6
OE1 B:GLU592 2.9 24.1 0.5
C16 B:3XD800 2.9 25.9 0.6
OE2 B:GLU592 3.0 25.0 0.5
N2 B:3XD800 3.0 29.1 0.4
C12 B:3XD800 3.2 31.9 0.4
OE1 B:GLU592 3.2 27.6 0.5
CD B:GLU592 3.2 24.1 0.5
C4 B:3XD800 3.2 31.7 0.4
C2 B:3XD800 3.3 29.0 0.4
C11 B:3XD800 3.3 31.9 0.4
CB B:PRO565 3.4 23.8 1.0
C12 B:3XD800 3.5 24.1 0.6
CE2 B:TYR588 3.5 25.5 1.0
C2 B:3XD800 3.7 24.0 0.6
F5 B:3XD800 3.7 33.6 0.4
O B:HOH1009 3.9 18.7 1.0
CD B:GLU592 4.0 22.8 0.5
CZ B:TYR588 4.0 24.9 1.0
OH B:TYR588 4.0 27.7 1.0
C13 B:3XD800 4.1 31.5 0.4
C15 B:3XD800 4.2 24.7 0.6
CD2 B:TYR588 4.2 25.6 1.0
OE1 B:GLN478 4.3 34.2 1.0
C16 B:3XD800 4.3 31.9 0.4
CA B:PRO565 4.3 23.9 1.0
CG B:GLU592 4.3 26.0 0.5
F6 B:3XD800 4.4 32.4 0.4
CG B:PRO565 4.6 22.1 1.0
C1 B:3XD800 4.6 28.5 0.4
OE2 B:GLU592 4.6 18.7 0.5
CD B:GLN478 4.6 32.9 1.0
C13 B:3XD800 4.6 24.7 0.6
NE2 B:GLN478 4.8 31.9 1.0
C B:PRO565 4.9 24.7 1.0
C1 B:3XD800 4.9 24.7 0.6
C14 B:3XD800 4.9 31.6 0.4
C14 B:3XD800 4.9 25.2 0.6

Fluorine binding site 8 out of 8 in 3nlz

Go back to Fluorine Binding Sites List in 3nlz
Fluorine binding site 8 out of 8 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-Phenylethylamino)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-Phenylethylamino)Ethoxy) Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:32.4
occ:0.40
 F6 B:3XD800 0.0 32.4 0.4
C4 B:3XD800 1.3 31.7 0.4
F5 B:3XD800 2.1 33.6 0.4
C11 B:3XD800 2.3 31.9 0.4
C3 B:3XD800 2.4 30.3 0.4
C3 B:3XD800 2.4 22.8 0.6
C16 B:3XD800 2.7 31.9 0.4
N2 B:3XD800 2.9 29.1 0.4
O B:HOH1200 3.0 39.3 1.0
C11 B:3XD800 3.1 23.6 0.6
C4 B:3XD800 3.2 25.3 0.6
CG2 B:VAL567 3.4 25.7 1.0
C12 B:3XD800 3.4 24.1 0.6
CHA B:HEM750 3.5 21.9 1.0
C16 B:3XD800 3.5 25.9 0.6
N2 B:3XD800 3.5 23.4 0.6
C12 B:3XD800 3.6 31.9 0.4
C4D B:HEM750 3.6 22.9 1.0
CBA B:HEM750 3.7 31.5 1.0
C1A B:HEM750 3.7 23.7 1.0
F5 B:3XD800 3.8 25.9 0.6
CBD B:HEM750 4.0 24.6 1.0
ND B:HEM750 4.0 22.4 1.0
C15 B:3XD800 4.1 31.9 0.4
C13 B:3XD800 4.1 24.7 0.6
C15 B:3XD800 4.2 24.7 0.6
C2 B:3XD800 4.2 29.0 0.4
C3D B:HEM750 4.2 23.9 1.0
C2 B:3XD800 4.3 24.0 0.6
NA B:HEM750 4.3 24.1 1.0
O2A B:HEM750 4.3 31.4 1.0
C2A B:HEM750 4.3 25.9 1.0
F6 B:3XD800 4.4 26.1 0.6
C14 B:3XD800 4.5 25.2 0.6
CGA B:HEM750 4.5 30.4 1.0
CAA B:HEM750 4.6 27.5 1.0
CB B:VAL567 4.7 22.8 1.0
C13 B:3XD800 4.7 31.5 0.4
C1D B:HEM750 4.8 22.1 1.0
CAD B:HEM750 4.8 24.7 1.0
O2D B:HEM750 4.8 30.3 1.0
FE B:HEM750 4.9 23.9 1.0
C2D B:HEM750 4.9 21.8 1.0
CE1 B:PHE584 4.9 23.3 1.0
C14 B:3XD800 4.9 31.6 0.4
CGD B:HEM750 5.0 28.3 1.0
C3A B:HEM750 5.0 25.0 1.0
C4A B:HEM750 5.0 24.3 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 21:01:49 2024

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