Atomistry » Fluorine » PDB 6ngq-6no8 » 6ngs
Atomistry »
  Fluorine »
    PDB 6ngq-6no8 »
      6ngs »

Fluorine in PDB 6ngs: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-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-(3-(Dimethylamino)Propyl)-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-(3-(Dimethylamino)Propyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngs 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) 48.82 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.555, 109.975, 163.425, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 22

Other elements in 6ngs:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-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-(3-(Dimethylamino)Propyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 6ngs). 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-(3-(Dimethylamino)Propyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngs:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6ngs

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

b:0.5
occ:1.00
 F15 A:KL1803 0.0 0.5 1.0
C15 A:KL1803 1.3 0.2 1.0
C16 A:KL1803 2.4 0.2 1.0
C14 A:KL1803 2.4 0.6 1.0
F16 A:KL1803 2.7 0.3 1.0
SD A:MET570 2.8 48.8 1.0
CBD A:HEM801 2.9 49.6 1.0
CG1 A:VAL567 3.2 35.7 1.0
O2D A:HEM801 3.4 55.4 1.0
CGD A:HEM801 3.6 54.0 1.0
C11 A:KL1803 3.6 82.5 1.0
C13 A:KL1803 3.6 93.5 1.0
CG A:MET570 3.7 49.9 1.0
CG2 A:VAL567 3.7 29.0 1.0
CB A:VAL567 3.9 32.3 1.0
CZ A:PHE584 3.9 27.1 1.0
CAD A:HEM801 4.1 35.8 1.0
C12 A:KL1803 4.1 86.7 1.0
C3D A:HEM801 4.1 31.6 1.0
CE A:MET570 4.1 52.0 1.0
C2D A:HEM801 4.2 30.0 1.0
CMD A:HEM801 4.3 24.5 1.0
CE1 A:PHE584 4.6 29.1 1.0
O1D A:HEM801 4.8 51.9 1.0
C4D A:HEM801 4.8 34.0 1.0
C09 A:KL1803 4.8 65.6 1.0
CE2 A:PHE584 4.8 34.6 1.0
C17 A:KL1803 4.9 93.5 1.0
CB A:MET570 4.9 37.5 1.0
C1D A:HEM801 5.0 35.7 1.0

Fluorine binding site 2 out of 4 in 6ngs

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

b:0.3
occ:1.00
 F16 A:KL1803 0.0 0.3 1.0
C16 A:KL1803 1.3 0.2 1.0
C11 A:KL1803 2.3 82.5 1.0
C15 A:KL1803 2.4 0.2 1.0
C09 A:KL1803 2.7 65.6 1.0
F15 A:KL1803 2.7 0.5 1.0
C4D A:HEM801 3.1 34.0 1.0
CG2 A:VAL567 3.3 29.0 1.0
C3D A:HEM801 3.3 31.6 1.0
ND A:HEM801 3.4 27.1 1.0
C05 A:KL1803 3.4 37.7 1.0
CHA A:HEM801 3.5 28.8 1.0
C08 A:KL1803 3.6 59.1 1.0
C12 A:KL1803 3.6 86.7 1.0
C14 A:KL1803 3.6 0.6 1.0
C2D A:HEM801 3.6 30.0 1.0
C1D A:HEM801 3.7 35.7 1.0
CBD A:HEM801 3.7 49.6 1.0
C06 A:KL1803 3.8 48.6 1.0
CAD A:HEM801 4.0 35.8 1.0
CE1 A:PHE584 4.0 29.1 1.0
C13 A:KL1803 4.1 93.5 1.0
C1A A:HEM801 4.2 33.7 1.0
CB A:VAL567 4.2 32.3 1.0
CZ A:PHE584 4.2 27.1 1.0
C04 A:KL1803 4.4 33.1 1.0
CG1 A:VAL567 4.5 35.7 1.0
CHD A:HEM801 4.6 30.9 1.0
NA A:HEM801 4.6 36.7 1.0
CMD A:HEM801 4.6 24.5 1.0
O2D A:HEM801 4.6 55.4 1.0
CGD A:HEM801 4.7 54.0 1.0
CBA A:HEM801 4.7 60.2 1.0
FE A:HEM801 4.7 30.8 1.0
C07 A:KL1803 4.8 30.9 1.0
N01 A:KL1803 4.8 37.1 1.0

Fluorine binding site 3 out of 4 in 6ngs

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

b:0.5
occ:1.00
 F15 B:KL1803 0.0 0.5 1.0
C15 B:KL1803 1.3 0.6 1.0
C14 B:KL1803 2.4 0.9 1.0
C16 B:KL1803 2.4 0.8 1.0
SD B:MET570 2.5 46.9 1.0
F16 B:KL1803 2.7 0.6 1.0
CBD B:HEM801 3.2 35.4 1.0
CG1 B:VAL567 3.3 27.2 1.0
O2D B:HEM801 3.5 60.6 1.0
CGD B:HEM801 3.6 51.1 1.0
CG B:MET570 3.6 34.3 1.0
C11 B:KL1803 3.6 95.1 1.0
C13 B:KL1803 3.6 0.1 1.0
CZ B:PHE584 3.7 28.5 1.0
CG2 B:VAL567 3.9 29.5 1.0
CAD B:HEM801 3.9 32.4 1.0
C3D B:HEM801 4.0 33.5 1.0
CB B:VAL567 4.0 29.8 1.0
CE B:MET570 4.0 35.1 1.0
C2D B:HEM801 4.1 33.0 1.0
C12 B:KL1803 4.1 0.6 1.0
CMD B:HEM801 4.2 27.2 1.0
CE1 B:PHE584 4.4 29.9 1.0
O1D B:HEM801 4.5 44.8 1.0
CB B:MET570 4.7 30.2 1.0
CE2 B:PHE584 4.7 29.9 1.0
C4D B:HEM801 4.8 29.3 1.0
C09 B:KL1803 4.8 71.1 1.0
C17 B:KL1803 4.9 0.5 1.0
C1D B:HEM801 4.9 26.5 1.0

Fluorine binding site 4 out of 4 in 6ngs

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

b:0.6
occ:1.00
 F16 B:KL1803 0.0 0.6 1.0
C16 B:KL1803 1.3 0.8 1.0
C11 B:KL1803 2.4 95.1 1.0
C15 B:KL1803 2.4 0.6 1.0
C09 B:KL1803 2.7 71.1 1.0
F15 B:KL1803 2.7 0.5 1.0
C4D B:HEM801 3.0 29.3 1.0
C3D B:HEM801 3.2 33.5 1.0
ND B:HEM801 3.3 24.5 1.0
CG2 B:VAL567 3.3 29.5 1.0
CBD B:HEM801 3.4 35.4 1.0
CHA B:HEM801 3.5 31.8 1.0
C2D B:HEM801 3.5 33.0 1.0
C05 B:KL1803 3.5 41.5 1.0
C1D B:HEM801 3.6 26.5 1.0
C12 B:KL1803 3.6 0.6 1.0
C14 B:KL1803 3.6 0.9 1.0
C08 B:KL1803 3.7 54.2 1.0
CE1 B:PHE584 3.9 29.9 1.0
C06 B:KL1803 3.9 43.2 1.0
CAD B:HEM801 4.0 32.4 1.0
C13 B:KL1803 4.1 0.1 1.0
CZ B:PHE584 4.1 28.5 1.0
C1A B:HEM801 4.2 37.6 1.0
CB B:VAL567 4.2 29.8 1.0
CHD B:HEM801 4.4 29.8 1.0
C04 B:KL1803 4.4 31.8 1.0
CMD B:HEM801 4.5 27.2 1.0
CG1 B:VAL567 4.5 27.2 1.0
CGD B:HEM801 4.6 51.1 1.0
FE B:HEM801 4.6 29.4 1.0
NA B:HEM801 4.7 32.2 1.0
O2D B:HEM801 4.7 60.6 1.0
C07 B:KL1803 4.8 34.2 1.0
C4C B:HEM801 4.9 29.1 1.0
N01 B:KL1803 5.0 28.7 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 22:54:05 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy