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Fluorine in PDB 3nm0: 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-Methyl-3,4,5,6-Tetrahydropyridin-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-Methyl-3,4,5,6-Tetrahydropyridin-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-Methyl-3,4,5,6-Tetrahydropyridin-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-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine, PDB code: 3nm0 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) 38.11 / 1.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.102, 110.874, 164.225, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 20.9

Other elements in 3nm0:

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-Methyl-3,4,5,6-Tetrahydropyridin-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-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine (pdb code 3nm0). 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-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine, PDB code: 3nm0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 3nm0

Go back to Fluorine Binding Sites List in 3nm0
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-Methyl-3,4,5,6-Tetrahydropyridin-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-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:43.5
occ:0.60
 F5 A:3XE800 0.0 43.5 0.6
C4 A:3XE800 1.3 42.8 0.6
C3 A:3XE800 2.0 43.0 0.4
F6 A:3XE800 2.1 42.9 0.6
C11 A:3XE800 2.3 42.0 0.6
C3 A:3XE800 2.3 41.3 0.6
N2 A:3XE800 2.6 44.6 0.4
C12 A:3XE800 2.7 40.3 0.6
N2 A:3XE800 2.8 42.8 0.6
C2 A:3XE800 2.9 44.4 0.4
C4 A:3XE800 3.0 42.5 0.4
C2 A:3XE800 3.0 43.0 0.6
C11 A:3XE800 3.2 40.7 0.4
CG2 A:VAL567 3.3 25.7 1.0
F6 A:3XE800 3.3 44.9 0.4
C16 A:3XE800 3.5 39.4 0.4
C16 A:3XE800 3.5 40.5 0.6
OE1 A:GLN478 3.8 34.6 1.0
C12 A:3XE800 3.9 39.2 0.4
CB A:PRO565 3.9 24.1 1.0
CD A:GLN478 3.9 34.8 1.0
C13 A:3XE800 4.1 40.5 0.6
F5 A:3XE800 4.1 44.4 0.4
N A:ALA566 4.1 25.4 1.0
C A:PRO565 4.2 25.1 1.0
CG A:GLN478 4.3 31.0 1.0
CA A:PRO565 4.3 25.6 1.0
NE2 A:GLN478 4.3 34.8 1.0
N A:VAL567 4.4 25.7 1.0
OE2 A:GLU592 4.4 30.1 0.5
C1 A:3XE800 4.4 44.4 0.4
C15 A:3XE800 4.4 38.8 0.4
C1 A:3XE800 4.5 45.4 0.6
CB A:VAL567 4.6 26.0 1.0
C A:ALA566 4.7 26.9 1.0
C15 A:3XE800 4.7 39.3 0.6
C13 A:3XE800 4.7 38.3 0.4
CA A:VAL567 4.7 26.3 1.0
OE1 A:GLU592 4.8 23.9 0.5
OE1 A:GLU592 4.8 32.4 0.5
O A:PRO565 4.8 24.9 1.0
O A:HOH1012 4.8 53.0 1.0
C14 A:3XE800 4.9 39.0 0.6
CD A:GLU592 4.9 29.9 0.5
CA A:ALA566 4.9 25.1 1.0
C14 A:3XE800 4.9 37.9 0.4

Fluorine binding site 2 out of 8 in 3nm0

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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-Methyl-3,4,5,6-Tetrahydropyridin-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-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:44.4
occ:0.40
 F5 A:3XE800 0.0 44.4 0.4
C4 A:3XE800 1.3 42.5 0.4
CBA A:HEM750 2.1 33.1 1.0
F6 A:3XE800 2.1 44.9 0.4
C3 A:3XE800 2.1 41.3 0.6
C11 A:3XE800 2.3 40.7 0.4
C3 A:3XE800 2.3 43.0 0.4
C12 A:3XE800 2.8 39.2 0.4
C2A A:HEM750 3.0 27.0 1.0
N2 A:3XE800 3.0 44.6 0.4
C11 A:3XE800 3.0 42.0 0.6
C4 A:3XE800 3.1 42.8 0.6
CAA A:HEM750 3.1 27.9 1.0
C1A A:HEM750 3.1 24.6 1.0
CGA A:HEM750 3.2 33.8 1.0
N2 A:3XE800 3.3 42.8 0.6
C16 A:3XE800 3.3 40.5 0.6
OE1 A:GLU592 3.3 23.9 0.5
O2A A:HEM750 3.3 35.0 1.0
CHA A:HEM750 3.4 25.5 1.0
OE1 A:GLU592 3.4 32.4 0.5
C16 A:3XE800 3.4 39.4 0.4
C3A A:HEM750 3.6 27.6 1.0
C12 A:3XE800 3.6 40.3 0.6
F6 A:3XE800 3.8 42.9 0.6
O A:HOH1012 3.8 53.0 1.0
NA A:HEM750 3.9 28.8 1.0
C15 A:3XE800 4.1 39.3 0.6
C13 A:3XE800 4.1 38.3 0.4
C4A A:HEM750 4.1 27.1 1.0
F5 A:3XE800 4.1 43.5 0.6
C4D A:HEM750 4.2 26.3 1.0
OE2 A:GLU592 4.2 30.1 0.5
CD A:GLU592 4.2 29.9 0.5
O1A A:HEM750 4.3 33.0 1.0
C2 A:3XE800 4.3 44.4 0.4
CD A:GLU592 4.3 20.7 0.5
C13 A:3XE800 4.3 40.5 0.6
CMA A:HEM750 4.4 26.4 1.0
C2 A:3XE800 4.4 43.0 0.6
C14 A:3XE800 4.5 39.0 0.6
C15 A:3XE800 4.6 38.8 0.4
ND A:HEM750 4.8 25.5 1.0
C14 A:3XE800 4.8 37.9 0.4
CBD A:HEM750 4.8 30.5 1.0
C1 A:3XE800 4.9 44.4 0.4
OE2 A:GLU592 4.9 18.0 0.5
FE A:HEM750 5.0 24.0 1.0

Fluorine binding site 3 out of 8 in 3nm0

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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-Methyl-3,4,5,6-Tetrahydropyridin-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-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:42.9
occ:0.60
 F6 A:3XE800 0.0 42.9 0.6
C4 A:3XE800 1.3 42.8 0.6
C3 A:3XE800 2.0 43.0 0.4
F5 A:3XE800 2.1 43.5 0.6
C3 A:3XE800 2.3 41.3 0.6
C11 A:3XE800 2.4 42.0 0.6
N2 A:3XE800 2.6 42.8 0.6
OE2 A:GLU592 2.7 30.1 0.5
C16 A:3XE800 2.8 40.5 0.6
OE1 A:GLU592 2.9 32.4 0.5
CD A:GLU592 2.9 29.9 0.5
OE1 A:GLU592 3.0 23.9 0.5
N2 A:3XE800 3.0 44.6 0.4
C4 A:3XE800 3.1 42.5 0.4
C2 A:3XE800 3.2 44.4 0.4
C12 A:3XE800 3.2 39.2 0.4
C11 A:3XE800 3.3 40.7 0.4
C2 A:3XE800 3.6 43.0 0.6
CE2 A:TYR588 3.6 28.6 1.0
C12 A:3XE800 3.6 40.3 0.6
CB A:PRO565 3.6 24.1 1.0
F5 A:3XE800 3.8 44.4 0.4
O A:HOH1008 3.8 23.1 1.0
CG A:GLU592 4.0 28.9 0.5
CD A:GLU592 4.0 20.7 0.5
C1 A:3XE800 4.1 44.4 0.4
C15 A:3XE800 4.2 39.3 0.6
C13 A:3XE800 4.2 38.3 0.4
F6 A:3XE800 4.2 44.9 0.4
OH A:TYR588 4.2 28.6 1.0
CZ A:TYR588 4.2 27.2 1.0
C16 A:3XE800 4.2 39.4 0.4
CD2 A:TYR588 4.3 25.6 1.0
OE1 A:GLN478 4.4 34.6 1.0
CA A:PRO565 4.6 25.6 1.0
OE2 A:GLU592 4.7 18.0 0.5
CD A:GLN478 4.7 34.8 1.0
NE2 A:GLN478 4.7 34.8 1.0
C1 A:3XE800 4.7 45.4 0.6
C13 A:3XE800 4.7 40.5 0.6
CG A:PRO565 4.8 25.3 1.0
C14 A:3XE800 4.9 37.9 0.4
C14 A:3XE800 4.9 39.0 0.6
C15 A:3XE800 5.0 38.8 0.4

Fluorine binding site 4 out of 8 in 3nm0

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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-Methyl-3,4,5,6-Tetrahydropyridin-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-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:44.9
occ:0.40
 F6 A:3XE800 0.0 44.9 0.4
C4 A:3XE800 1.3 42.5 0.4
F5 A:3XE800 2.1 44.4 0.4
C3 A:3XE800 2.2 41.3 0.6
C11 A:3XE800 2.3 40.7 0.4
C3 A:3XE800 2.3 43.0 0.4
N2 A:3XE800 2.6 44.6 0.4
C16 A:3XE800 2.7 39.4 0.4
C12 A:3XE800 2.9 40.3 0.6
C4 A:3XE800 3.0 42.8 0.6
C11 A:3XE800 3.0 42.0 0.6
O A:HOH1012 3.1 53.0 1.0
CG2 A:VAL567 3.2 25.7 1.0
N2 A:3XE800 3.3 42.8 0.6
F5 A:3XE800 3.3 43.5 0.6
C12 A:3XE800 3.6 39.2 0.4
C13 A:3XE800 3.8 40.5 0.6
CHA A:HEM750 3.8 25.5 1.0
C2 A:3XE800 3.9 43.0 0.6
CBD A:HEM750 3.9 30.5 1.0
CBA A:HEM750 3.9 33.1 1.0
C4D A:HEM750 3.9 26.3 1.0
C16 A:3XE800 4.0 40.5 0.6
C2 A:3XE800 4.0 44.4 0.4
C15 A:3XE800 4.1 38.8 0.4
C1A A:HEM750 4.1 24.6 1.0
F6 A:3XE800 4.2 42.9 0.6
C3D A:HEM750 4.4 25.5 1.0
O2A A:HEM750 4.4 35.0 1.0
ND A:HEM750 4.4 25.5 1.0
CB A:VAL567 4.6 26.0 1.0
C2A A:HEM750 4.6 27.0 1.0
O2D A:HEM750 4.6 35.2 1.0
C14 A:3XE800 4.6 39.0 0.6
CGA A:HEM750 4.7 33.8 1.0
C15 A:3XE800 4.7 39.3 0.6
C13 A:3XE800 4.7 38.3 0.4
NA A:HEM750 4.8 28.8 1.0
CAA A:HEM750 4.8 27.9 1.0
CGD A:HEM750 4.8 32.4 1.0
CAD A:HEM750 4.8 27.5 1.0
C14 A:3XE800 4.9 37.9 0.4
CE1 A:PHE584 4.9 24.5 1.0
C1D A:HEM750 4.9 23.2 1.0
C1 A:3XE800 5.0 44.4 0.4
OE1 A:GLU592 5.0 23.9 0.5
C2D A:HEM750 5.0 24.2 1.0

Fluorine binding site 5 out of 8 in 3nm0

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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-Methyl-3,4,5,6-Tetrahydropyridin-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-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:39.3
occ:0.60
 F5 B:3XE800 0.0 39.3 0.6
C4 B:3XE800 1.3 39.3 0.6
C3 B:3XE800 2.1 40.6 0.4
F6 B:3XE800 2.1 41.5 0.6
C11 B:3XE800 2.3 37.8 0.6
C3 B:3XE800 2.3 38.2 0.6
C12 B:3XE800 2.7 36.9 0.6
N2 B:3XE800 2.9 38.6 0.6
N2 B:3XE800 3.0 40.5 0.4
C2 B:3XE800 3.1 39.2 0.6
C2 B:3XE800 3.1 40.5 0.4
C4 B:3XE800 3.1 41.2 0.4
C11 B:3XE800 3.3 39.8 0.4
CG2 B:VAL567 3.4 24.5 1.0
F6 B:3XE800 3.6 43.8 0.4
C16 B:3XE800 3.6 37.3 0.6
OE1 B:GLN478 3.7 32.3 1.0
CD B:GLN478 3.7 31.1 1.0
C16 B:3XE800 3.8 38.5 0.4
CB B:PRO565 3.9 20.6 1.0
C12 B:3XE800 3.9 38.9 0.4
N B:ALA566 4.0 22.7 1.0
CG B:GLN478 4.1 25.8 1.0
C13 B:3XE800 4.1 35.8 0.6
NE2 B:GLN478 4.1 30.1 1.0
C B:PRO565 4.1 21.5 1.0
CA B:PRO565 4.2 21.4 1.0
F5 B:3XE800 4.2 42.9 0.4
N B:VAL567 4.3 20.5 1.0
OE2 B:GLU592 4.4 25.0 0.5
C1 B:3XE800 4.6 39.0 0.6
C B:ALA566 4.6 22.3 1.0
O B:HOH1250 4.6 43.7 1.0
C1 B:3XE800 4.6 39.8 0.4
CB B:VAL567 4.6 22.3 1.0
C15 B:3XE800 4.7 37.3 0.4
C15 B:3XE800 4.7 36.3 0.6
CA B:VAL567 4.7 21.9 1.0
O B:PRO565 4.7 22.4 1.0
C13 B:3XE800 4.7 38.1 0.4
OE1 B:GLU592 4.8 23.6 0.5
CA B:ALA566 4.8 21.5 1.0
OE1 B:GLU592 4.9 28.9 0.5
C14 B:3XE800 4.9 35.2 0.6
CD B:GLU592 4.9 25.8 0.5

Fluorine binding site 6 out of 8 in 3nm0

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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-Methyl-3,4,5,6-Tetrahydropyridin-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-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:42.9
occ:0.40
 F5 B:3XE800 0.0 42.9 0.4
C4 B:3XE800 1.3 41.2 0.4
F6 B:3XE800 2.1 43.8 0.4
CBA B:HEM750 2.2 27.4 1.0
C3 B:3XE800 2.2 38.2 0.6
C11 B:3XE800 2.2 39.8 0.4
C3 B:3XE800 2.3 40.6 0.4
C12 B:3XE800 2.8 38.9 0.4
N2 B:3XE800 2.8 40.5 0.4
C16 B:3XE800 2.8 37.3 0.6
C2A B:HEM750 3.0 24.0 1.0
C11 B:3XE800 3.0 37.8 0.6
C4 B:3XE800 3.1 39.3 0.6
C1A B:HEM750 3.1 22.4 1.0
N2 B:3XE800 3.1 38.6 0.6
CAA B:HEM750 3.2 26.6 1.0
OE1 B:GLU592 3.3 23.6 0.5
CGA B:HEM750 3.3 29.1 1.0
OE1 B:GLU592 3.4 28.9 0.5
O2A B:HEM750 3.4 32.1 1.0
C16 B:3XE800 3.4 38.5 0.4
C3A B:HEM750 3.5 24.8 1.0
CHA B:HEM750 3.5 21.2 1.0
F6 B:3XE800 3.6 41.5 0.6
C15 B:3XE800 3.7 36.3 0.6
NA B:HEM750 3.8 23.2 1.0
C4A B:HEM750 3.9 24.1 1.0
C12 B:3XE800 4.0 36.9 0.6
O B:HOH1250 4.0 43.7 1.0
C13 B:3XE800 4.1 38.1 0.4
CD B:GLU592 4.2 21.2 0.5
CD B:GLU592 4.2 25.8 0.5
C2 B:3XE800 4.2 40.5 0.4
F5 B:3XE800 4.2 39.3 0.6
OE2 B:GLU592 4.3 25.0 0.5
C4D B:HEM750 4.3 23.1 1.0
CMA B:HEM750 4.3 23.4 1.0
O1A B:HEM750 4.4 31.0 1.0
C2 B:3XE800 4.5 39.2 0.6
C15 B:3XE800 4.5 37.3 0.4
C14 B:3XE800 4.5 35.2 0.6
OE2 B:GLU592 4.7 18.2 0.5
C13 B:3XE800 4.7 35.8 0.6
C14 B:3XE800 4.8 37.3 0.4
ND B:HEM750 4.9 22.1 1.0
FE B:HEM750 4.9 22.1 1.0
CHB B:HEM750 5.0 23.0 1.0

Fluorine binding site 7 out of 8 in 3nm0

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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-Methyl-3,4,5,6-Tetrahydropyridin-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-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:41.5
occ:0.60
 F6 B:3XE800 0.0 41.5 0.6
C4 B:3XE800 1.3 39.3 0.6
C3 B:3XE800 1.8 40.6 0.4
F5 B:3XE800 2.1 39.3 0.6
C3 B:3XE800 2.3 38.2 0.6
C11 B:3XE800 2.3 37.8 0.6
N2 B:3XE800 2.7 38.6 0.6
OE2 B:GLU592 2.7 25.0 0.5
N2 B:3XE800 2.7 40.5 0.4
C16 B:3XE800 2.8 37.3 0.6
OE1 B:GLU592 2.8 23.6 0.5
OE1 B:GLU592 2.9 28.9 0.5
CD B:GLU592 3.0 25.8 0.5
C4 B:3XE800 3.0 41.2 0.4
C12 B:3XE800 3.1 38.9 0.4
C2 B:3XE800 3.1 40.5 0.4
C11 B:3XE800 3.2 39.8 0.4
C2 B:3XE800 3.5 39.2 0.6
C12 B:3XE800 3.5 36.9 0.6
F5 B:3XE800 3.6 42.9 0.4
CE2 B:TYR588 3.6 22.9 1.0
CB B:PRO565 3.6 20.6 1.0
O B:HOH1188 3.9 21.6 1.0
CD B:GLU592 4.0 21.2 0.5
C13 B:3XE800 4.1 38.1 0.4
F6 B:3XE800 4.1 43.8 0.4
C15 B:3XE800 4.2 36.3 0.6
CG B:GLU592 4.2 25.3 0.5
OH B:TYR588 4.2 24.9 1.0
CZ B:TYR588 4.2 24.4 1.0
C16 B:3XE800 4.3 38.5 0.4
CD2 B:TYR588 4.3 23.8 1.0
C1 B:3XE800 4.4 39.8 0.4
OE1 B:GLN478 4.4 32.3 1.0
OE2 B:GLU592 4.6 18.2 0.5
CA B:PRO565 4.6 21.4 1.0
C1 B:3XE800 4.6 39.0 0.6
NE2 B:GLN478 4.6 30.1 1.0
CD B:GLN478 4.7 31.1 1.0
C13 B:3XE800 4.7 35.8 0.6
CG B:PRO565 4.8 22.1 1.0
C14 B:3XE800 4.9 35.2 0.6
C14 B:3XE800 4.9 37.3 0.4
CG B:GLU592 5.0 19.9 0.5

Fluorine binding site 8 out of 8 in 3nm0

Go back to Fluorine Binding Sites List in 3nm0
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-Methyl-3,4,5,6-Tetrahydropyridin-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-Methyl-3,4,5,6-Tetrahydropyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:43.8
occ:0.40
 F6 B:3XE800 0.0 43.8 0.4
C4 B:3XE800 1.3 41.2 0.4
C3 B:3XE800 2.0 38.2 0.6
F5 B:3XE800 2.1 42.9 0.4
C3 B:3XE800 2.3 40.6 0.4
C11 B:3XE800 2.3 39.8 0.4
C16 B:3XE800 2.7 38.5 0.4
N2 B:3XE800 2.8 40.5 0.4
O B:HOH1250 2.9 43.7 1.0
C11 B:3XE800 2.9 37.8 0.6
C4 B:3XE800 3.0 39.3 0.6
N2 B:3XE800 3.2 38.6 0.6
CG2 B:VAL567 3.2 24.5 1.0
C12 B:3XE800 3.3 36.9 0.6
C16 B:3XE800 3.6 37.3 0.6
F5 B:3XE800 3.6 39.3 0.6
C12 B:3XE800 3.6 38.9 0.4
CHA B:HEM750 3.8 21.2 1.0
C4D B:HEM750 3.9 23.1 1.0
CBA B:HEM750 3.9 27.4 1.0
C1A B:HEM750 4.0 22.4 1.0
C2 B:3XE800 4.0 39.2 0.6
CBD B:HEM750 4.0 25.6 1.0
C13 B:3XE800 4.1 35.8 0.6
F6 B:3XE800 4.1 41.5 0.6
C2 B:3XE800 4.1 40.5 0.4
C15 B:3XE800 4.1 37.3 0.4
O2A B:HEM750 4.2 32.1 1.0
C15 B:3XE800 4.3 36.3 0.6
C3D B:HEM750 4.4 23.6 1.0
ND B:HEM750 4.4 22.1 1.0
C2A B:HEM750 4.5 24.0 1.0
C14 B:3XE800 4.5 35.2 0.6
CGA B:HEM750 4.6 29.1 1.0
CB B:VAL567 4.6 22.3 1.0
NA B:HEM750 4.7 23.2 1.0
CAA B:HEM750 4.7 26.6 1.0
C13 B:3XE800 4.8 38.1 0.4
O2D B:HEM750 4.8 30.4 1.0
CAD B:HEM750 4.8 22.7 1.0
C14 B:3XE800 4.9 37.3 0.4
CE1 B:PHE584 5.0 20.2 1.0
OE1 B:GLU592 5.0 23.6 0.5
C1D B:HEM750 5.0 21.2 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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