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Fluorine in PDB 6nhe: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-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-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nhe 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) 49.27 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.730, 111.670, 164.695, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 23.2

Other elements in 6nhe:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-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-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 6nhe). 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nhe:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6nhe

Go back to Fluorine Binding Sites List in 6nhe
Fluorine binding site 1 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-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-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:53.6
occ:1.00
 F12 A:KNS803 0.0 53.6 1.0
C12 A:KNS803 1.3 59.6 1.0
C13 A:KNS803 2.4 61.6 1.0
C11 A:KNS803 2.4 60.1 1.0
F13 A:KNS803 2.7 51.9 1.0
C09 A:KNS803 2.8 52.0 1.0
C3D A:HEM801 3.3 39.1 1.0
C4D A:HEM801 3.3 40.7 1.0
C2D A:HEM801 3.4 36.6 1.0
ND A:HEM801 3.4 32.1 1.0
C1D A:HEM801 3.5 37.1 1.0
CG2 A:VAL567 3.5 33.7 1.0
C16 A:KNS803 3.6 68.4 1.0
C14 A:KNS803 3.6 71.5 1.0
CE1 A:PHE584 3.7 37.1 1.0
CZ A:PHE584 3.8 33.5 1.0
C08 A:KNS803 3.8 54.7 1.0
C05 A:KNS803 3.9 39.9 1.0
CHA A:HEM801 3.9 34.7 1.0
CBD A:HEM801 4.0 49.4 1.0
CAD A:HEM801 4.0 39.0 1.0
C15 A:KNS803 4.1 73.7 1.0
CB A:VAL567 4.1 38.0 1.0
CMD A:HEM801 4.2 37.2 1.0
CHD A:HEM801 4.2 32.9 1.0
C06 A:KNS803 4.2 52.0 1.0
CG1 A:VAL567 4.3 42.1 1.0
C1A A:HEM801 4.7 31.9 1.0
SD A:MET570 4.7 61.9 1.0
C4C A:HEM801 4.9 25.7 1.0
C04 A:KNS803 4.9 37.9 1.0
FE A:HEM801 4.9 33.8 1.0

Fluorine binding site 2 out of 4 in 6nhe

Go back to Fluorine Binding Sites List in 6nhe
Fluorine binding site 2 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-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-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:51.9
occ:1.00
 F13 A:KNS803 0.0 51.9 1.0
C13 A:KNS803 1.3 61.6 1.0
C12 A:KNS803 2.3 59.6 1.0
C14 A:KNS803 2.4 71.5 1.0
SD A:MET570 2.5 61.9 1.0
F12 A:KNS803 2.7 53.6 1.0
CBD A:HEM801 3.3 49.4 1.0
CG A:MET570 3.5 55.9 1.0
C11 A:KNS803 3.6 60.1 1.0
C15 A:KNS803 3.6 73.7 1.0
CG1 A:VAL567 3.8 42.1 1.0
CE A:MET570 4.0 59.0 1.0
C16 A:KNS803 4.1 68.4 1.0
CAD A:HEM801 4.3 39.0 1.0
C3D A:HEM801 4.4 39.1 1.0
CZ A:PHE584 4.4 33.5 1.0
OH A:TYR706 4.4 71.1 1.0
CG2 A:VAL567 4.4 33.7 1.0
CGD A:HEM801 4.4 54.0 1.0
C2D A:HEM801 4.5 36.6 1.0
CMD A:HEM801 4.5 37.2 1.0
CB A:VAL567 4.6 38.0 1.0
CE2 A:TYR706 4.6 65.7 1.0
CZ A:TYR706 4.7 68.4 1.0
O2D A:HEM801 4.7 47.1 1.0
CB A:MET570 4.8 40.8 1.0
C09 A:KNS803 4.8 52.0 1.0
C17 A:KNS803 4.9 81.9 1.0

Fluorine binding site 3 out of 4 in 6nhe

Go back to Fluorine Binding Sites List in 6nhe
Fluorine binding site 3 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-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-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:64.6
occ:1.00
 F12 B:KNS803 0.0 64.6 1.0
C12 B:KNS803 1.4 76.4 1.0
C11 B:KNS803 2.4 70.4 1.0
C13 B:KNS803 2.4 84.2 1.0
F13 B:KNS803 2.7 82.0 1.0
C09 B:KNS803 2.8 54.0 1.0
CG2 B:VAL567 3.3 33.6 1.0
C4D B:HEM801 3.5 30.7 1.0
C3D B:HEM801 3.6 32.0 1.0
C16 B:KNS803 3.6 81.7 1.0
ND B:HEM801 3.6 27.8 1.0
C14 B:KNS803 3.7 89.3 1.0
CE1 B:PHE584 3.7 34.2 1.0
C2D B:HEM801 3.7 36.3 1.0
CZ B:PHE584 3.7 31.7 1.0
C08 B:KNS803 3.7 56.5 1.0
C1D B:HEM801 3.7 35.0 1.0
C05 B:KNS803 3.9 54.0 1.0
CBD B:HEM801 3.9 33.7 1.0
CB B:VAL567 4.0 29.5 1.0
CHA B:HEM801 4.1 33.8 1.0
CG1 B:VAL567 4.1 28.1 1.0
C15 B:KNS803 4.1 87.9 1.0
C06 B:KNS803 4.2 53.4 1.0
CAD B:HEM801 4.3 38.8 1.0
CHD B:HEM801 4.4 34.4 1.0
CMD B:HEM801 4.5 29.7 1.0
SD B:MET570 4.6 61.9 1.0
C1A B:HEM801 4.8 35.9 1.0
C04 B:KNS803 4.9 39.6 1.0

Fluorine binding site 4 out of 4 in 6nhe

Go back to Fluorine Binding Sites List in 6nhe
Fluorine binding site 4 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-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-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:82.0
occ:1.00
 F13 B:KNS803 0.0 82.0 1.0
C13 B:KNS803 1.3 84.2 1.0
C12 B:KNS803 2.4 76.4 1.0
C14 B:KNS803 2.4 89.3 1.0
F12 B:KNS803 2.7 64.6 1.0
SD B:MET570 2.7 61.9 1.0
CG B:MET570 3.4 45.5 1.0
CBD B:HEM801 3.4 33.7 1.0
C11 B:KNS803 3.6 70.4 1.0
C15 B:KNS803 3.6 87.9 1.0
CG1 B:VAL567 3.7 28.1 1.0
CE B:MET570 4.0 58.8 1.0
C16 B:KNS803 4.1 81.7 1.0
CG2 B:VAL567 4.3 33.6 1.0
CGD B:HEM801 4.3 50.9 1.0
OH B:TYR706 4.4 68.1 1.0
O2D B:HEM801 4.4 51.1 1.0
CB B:VAL567 4.5 29.5 1.0
CZ B:PHE584 4.5 31.7 1.0
CAD B:HEM801 4.6 38.8 1.0
CE2 B:TYR706 4.6 55.1 1.0
CZ B:TYR706 4.7 57.1 1.0
C3D B:HEM801 4.7 32.0 1.0
OD1 B:ASN569 4.8 34.0 1.0
CB B:MET570 4.8 26.7 1.0
C09 B:KNS803 4.8 54.0 1.0
C2D B:HEM801 4.9 36.3 1.0
C17 B:KNS803 4.9 91.3 1.0
CMD B:HEM801 5.0 29.7 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: Thu Aug 1 23:02:36 2024

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