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Fluorine in PDB 6nhc: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nhc was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.74 / 2.16
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.177, 122.346, 164.677, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 23.7

Other elements in 6nhc:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6nhc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nhc:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6nhc

Go back to Fluorine Binding Sites List in 6nhc
Fluorine binding site 1 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:1.0
occ:1.00
 F12 A:KNV803 0.0 1.0 1.0
C12 A:KNV803 1.3 0.0 1.0
NE2 A:GLN483 2.3 93.5 1.0
C11 A:KNV803 2.3 0.1 1.0
C13 A:KNV803 2.4 0.5 1.0
C09 A:KNV803 2.8 99.9 1.0
F13 A:KNV803 2.8 0.2 1.0
CD A:GLN483 2.8 87.2 1.0
OE1 A:GLN483 3.1 91.1 1.0
C16 A:KNV803 3.6 0.9 1.0
C14 A:KNV803 3.6 0.4 1.0
OH A:TYR593 3.7 51.4 1.0
CB A:PRO570 3.8 42.1 1.0
CG A:GLN483 3.8 65.6 1.0
C15 A:KNV803 4.1 0.1 1.0
CA A:PRO570 4.2 46.1 1.0
C08 A:KNV803 4.2 90.6 1.0
CZ A:TYR593 4.3 49.2 1.0
CE2 A:TYR593 4.3 44.3 1.0
N A:ALA571 4.5 47.4 1.0
OH A:TYR567 4.5 62.1 1.0
C06 A:KNV803 4.5 80.5 1.0
C A:PRO570 4.6 39.9 1.0
CB A:GLN483 4.8 50.5 1.0
N01 A:KNV803 4.9 64.7 1.0
O A:HOH928 4.9 48.9 1.0

Fluorine binding site 2 out of 4 in 6nhc

Go back to Fluorine Binding Sites List in 6nhc
Fluorine binding site 2 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.2
occ:1.00
 F13 A:KNV803 0.0 0.2 1.0
C13 A:KNV803 1.3 0.5 1.0
C14 A:KNV803 2.3 0.4 1.0
C12 A:KNV803 2.4 0.0 1.0
OH A:TYR593 2.4 51.4 1.0
F12 A:KNV803 2.8 1.0 1.0
CZ A:TYR593 3.4 49.2 1.0
OH A:TYR567 3.4 62.1 1.0
OD2 A:ASP602 3.4 80.7 1.0
CE2 A:TYR593 3.5 44.3 1.0
NE2 A:GLN483 3.5 93.5 1.0
C15 A:KNV803 3.6 0.1 1.0
C11 A:KNV803 3.6 0.1 1.0
OE1 A:GLN483 3.9 91.1 1.0
OD1 A:ASP602 4.0 66.6 1.0
CG A:ASP602 4.1 72.2 1.0
C16 A:KNV803 4.1 0.9 1.0
CD A:GLN483 4.1 87.2 1.0
CZ A:TYR567 4.3 59.5 1.0
NE1 A:TRP566 4.3 51.7 1.0
CZ2 A:TRP566 4.4 46.1 1.0
CE1 A:TYR567 4.6 54.1 1.0
CE1 A:TYR593 4.6 47.8 1.0
CE2 A:TRP566 4.7 48.6 1.0
C17 A:KNV803 4.8 0.7 1.0
C09 A:KNV803 4.9 99.9 1.0
CD2 A:TYR593 4.9 51.3 1.0

Fluorine binding site 3 out of 4 in 6nhc

Go back to Fluorine Binding Sites List in 6nhc
Fluorine binding site 3 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:0.9
occ:1.00
 F12 B:KNV804 0.0 0.9 1.0
C12 B:KNV804 1.3 0.7 1.0
C11 B:KNV804 2.3 0.5 1.0
C13 B:KNV804 2.4 0.9 1.0
OE1 B:GLN483 2.7 83.7 1.0
C09 B:KNV804 2.7 89.3 1.0
F13 B:KNV804 2.8 0.8 1.0
CD B:GLN483 2.9 86.7 1.0
NE2 B:GLN483 3.2 91.6 1.0
C16 B:KNV804 3.6 0.2 1.0
C14 B:KNV804 3.6 0.4 1.0
CB B:PRO570 3.8 52.1 1.0
OH B:TYR593 3.8 64.4 1.0
CG B:GLN483 3.9 76.4 1.0
C08 B:KNV804 4.1 78.0 1.0
CA B:PRO570 4.1 48.4 1.0
C15 B:KNV804 4.1 0.5 1.0
CE2 B:TYR593 4.3 45.0 1.0
CZ B:TYR593 4.4 57.3 1.0
N B:ALA571 4.4 54.1 1.0
C06 B:KNV804 4.5 65.6 1.0
C B:PRO570 4.5 51.0 1.0
CB B:GLN483 4.8 68.7 1.0
CG2 B:VAL572 4.8 47.7 1.0
N01 B:KNV804 4.8 61.3 1.0
OH B:TYR567 4.8 63.9 1.0
C05 B:KNV804 5.0 67.8 1.0

Fluorine binding site 4 out of 4 in 6nhc

Go back to Fluorine Binding Sites List in 6nhc
Fluorine binding site 4 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:0.8
occ:1.00
 F13 B:KNV804 0.0 0.8 1.0
C13 B:KNV804 1.3 0.9 1.0
C14 B:KNV804 2.4 0.4 1.0
C12 B:KNV804 2.4 0.7 1.0
OH B:TYR593 2.7 64.4 1.0
F12 B:KNV804 2.8 0.9 1.0
NE2 B:GLN483 3.3 91.6 1.0
OE1 B:GLN483 3.3 83.7 1.0
OH B:TYR567 3.5 63.9 1.0
OD2 B:ASP602 3.5 68.6 1.0
C11 B:KNV804 3.6 0.5 1.0
C15 B:KNV804 3.6 0.5 1.0
CZ B:TYR593 3.6 57.3 1.0
CD B:GLN483 3.7 86.7 1.0
CE2 B:TYR593 3.7 45.0 1.0
OD1 B:ASP602 4.0 81.6 1.0
C16 B:KNV804 4.1 0.2 1.0
CG B:ASP602 4.1 80.4 1.0
CZ B:TYR567 4.4 61.1 1.0
NE1 B:TRP566 4.5 59.7 1.0
CZ2 B:TRP566 4.5 52.5 1.0
CE1 B:TYR567 4.6 58.7 1.0
C09 B:KNV804 4.8 89.3 1.0
C17 B:KNV804 4.9 0.2 1.0
CE2 B:TRP566 4.9 55.4 1.0
CE1 B:TYR593 4.9 63.3 1.0

Reference:

H.T.Do, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032
Page generated: Tue Jul 15 13:40:32 2025

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