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Fluorine in PDB 6av1: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-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 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6av1 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) 67.96 / 2.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.460, 121.220, 164.150, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 26.7

Other elements in 6av1:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-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 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 6av1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6av1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6av1

Go back to Fluorine Binding Sites List in 6av1
Fluorine binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-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 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:75.5
occ:1.00
 F13 A:W69803 0.0 75.5 1.0
C13 A:W69803 1.3 70.6 1.0
C12 A:W69803 2.3 63.9 1.0
C14 A:W69803 2.4 70.8 1.0
OH A:TYR567 2.8 54.6 1.0
NE A:ARG486 3.3 58.4 1.0
CZ A:ARG486 3.4 44.9 1.0
OE1 A:GLN483 3.5 52.9 1.0
O A:HOH919 3.6 43.2 1.0
C11 A:W69803 3.6 61.6 1.0
CD A:ARG486 3.6 59.6 1.0
C15 A:W69803 3.7 70.1 1.0
NH1 A:ARG486 3.8 34.1 1.0
NH2 A:ARG486 3.9 40.3 1.0
CZ A:TYR567 4.0 44.6 1.0
CD A:GLN483 4.0 60.8 1.0
CG A:GLN483 4.1 30.4 1.0
C16 A:W69803 4.1 68.0 1.0
CG A:ARG486 4.2 55.1 1.0
OH A:TYR593 4.2 44.4 1.0
CB A:GLN483 4.3 22.1 1.0
CE1 A:TYR567 4.3 39.1 1.0
O A:ILE485 4.8 58.2 1.0
C09 A:W69803 4.9 51.1 1.0
O A:HOH941 4.9 39.9 1.0
C17 A:W69803 5.0 66.5 1.0

Fluorine binding site 2 out of 2 in 6av1

Go back to Fluorine Binding Sites List in 6av1
Fluorine binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-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 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:85.1
occ:1.00
 F13 B:W69803 0.0 85.1 1.0
C13 B:W69803 1.3 82.4 1.0
C12 B:W69803 2.4 77.9 1.0
C14 B:W69803 2.4 85.0 1.0
NE B:ARG486 3.0 66.7 1.0
OH B:TYR567 3.1 50.4 1.0
CD B:ARG486 3.1 61.6 1.0
CG B:GLN483 3.4 55.1 1.0
CZ B:ARG486 3.5 74.3 1.0
CG B:ARG486 3.5 57.4 1.0
CD B:GLN483 3.5 57.2 1.0
OE1 B:GLN483 3.6 58.6 1.0
C11 B:W69803 3.6 75.3 1.0
C15 B:W69803 3.7 87.4 1.0
CB B:GLN483 3.8 54.6 1.0
NH1 B:ARG486 4.0 77.2 1.0
NH2 B:ARG486 4.1 77.0 1.0
C16 B:W69803 4.1 84.5 1.0
NE2 B:GLN483 4.3 53.8 1.0
CZ B:TYR567 4.4 49.0 1.0
O B:ILE485 4.6 42.4 1.0
OH B:TYR593 4.6 36.9 1.0
CB B:ARG486 4.7 56.3 1.0
C09 B:W69803 4.9 63.2 1.0
CE1 B:TYR567 4.9 50.5 1.0
C17 B:W69803 4.9 88.0 1.0

Reference:

H.T.Do, H.Y.Wang, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with A Fluorobenzene Linker. J. Med. Chem. V. 60 9360 2017.
ISSN: ISSN 1520-4804
PubMed: 29091437
DOI: 10.1021/ACS.JMEDCHEM.7B01356
Page generated: Thu Aug 1 17:44:14 2024

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