Fluorine in PDB 8fgc: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-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-Aminoethyl)-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-Aminoethyl)-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-Aminoethyl)-2,3-Difluorophenethyl)-4-Methylpyridin-2- Amine, PDB code: 8fgc 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) 39.06 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.098, 111.356, 164.401, 90, 90, 90
R / Rfree (%) 19 / 22.6

Other elements in 8fgc:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-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-Aminoethyl)-2,3-Difluorophenethyl)-4-Methylpyridin-2- Amine (pdb code 8fgc). 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-Aminoethyl)-2,3-Difluorophenethyl)-4-Methylpyridin-2- Amine, PDB code: 8fgc:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8fgc

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

b:110.5
occ:1.00
 F15 A:XVZ803 0.0 110.5 1.0
C15 A:XVZ803 1.3 106.0 1.0
C14 A:XVZ803 2.4 109.1 1.0
C16 A:XVZ803 2.4 100.0 1.0
F16 A:XVZ803 2.7 98.1 1.0
OH A:TYR562 2.9 63.5 1.0
NE A:ARG481 3.2 68.6 1.0
CD A:ARG481 3.3 67.3 1.0
CG A:ARG481 3.4 60.4 1.0
OE1 A:GLN478 3.6 84.3 1.0
CG A:GLN478 3.6 58.5 1.0
CZ A:ARG481 3.6 77.7 1.0
C13 A:XVZ803 3.6 109.7 1.0
C11 A:XVZ803 3.6 97.4 1.0
O A:HOH923 3.7 55.9 1.0
CD A:GLN478 3.7 79.4 1.0
CB A:GLN478 4.0 54.2 1.0
NH1 A:ARG481 4.1 83.6 1.0
C12 A:XVZ803 4.1 106.6 1.0
CZ A:TYR562 4.2 59.9 1.0
NH2 A:ARG481 4.2 70.7 1.0
O A:ILE480 4.4 51.8 1.0
OH A:TYR588 4.5 56.1 1.0
NE2 A:GLN478 4.7 79.3 1.0
CE1 A:TYR562 4.8 56.4 1.0
CB A:ARG481 4.8 47.5 1.0
C09 A:XVZ803 4.9 81.2 1.0
C17 A:XVZ803 4.9 108.3 1.0

Fluorine binding site 2 out of 4 in 8fgc

Go back to Fluorine Binding Sites List in 8fgc
Fluorine binding site 2 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-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-Aminoethyl)-2,3-Difluorophenethyl)-4-Methylpyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:98.1
occ:1.00
 F16 A:XVZ803 0.0 98.1 1.0
C16 A:XVZ803 1.3 100.0 1.0
C15 A:XVZ803 2.4 106.0 1.0
C11 A:XVZ803 2.4 97.4 1.0
F15 A:XVZ803 2.7 110.5 1.0
C09 A:XVZ803 2.8 81.2 1.0
OH A:TYR588 3.3 56.1 1.0
CG A:GLN478 3.5 58.5 1.0
O A:HOH923 3.6 55.9 1.0
C14 A:XVZ803 3.6 109.1 1.0
C12 A:XVZ803 3.6 106.6 1.0
OH A:TYR562 3.7 63.5 1.0
CA A:PRO565 4.0 45.0 1.0
C13 A:XVZ803 4.1 109.7 1.0
CB A:GLN478 4.1 54.2 1.0
CB A:PRO565 4.2 37.9 1.0
CZ A:TYR588 4.2 42.4 1.0
CE1 A:TYR562 4.3 56.4 1.0
C08 A:XVZ803 4.3 70.3 1.0
N A:ALA566 4.3 45.3 1.0
CE2 A:TYR588 4.4 41.7 1.0
CD A:GLN478 4.4 79.4 1.0
CZ A:TYR562 4.5 59.9 1.0
C A:PRO565 4.7 40.7 1.0
O A:HOH986 4.8 55.8 1.0
C06 A:XVZ803 4.9 61.4 1.0
OE1 A:GLN478 5.0 84.3 1.0
O A:ILE480 5.0 51.8 1.0

Fluorine binding site 3 out of 4 in 8fgc

Go back to Fluorine Binding Sites List in 8fgc
Fluorine binding site 3 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-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-Aminoethyl)-2,3-Difluorophenethyl)-4-Methylpyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:106.2
occ:1.00
 F15 B:XVZ803 0.0 106.2 1.0
C15 B:XVZ803 1.3 104.8 1.0
C16 B:XVZ803 2.4 99.5 1.0
C14 B:XVZ803 2.4 108.7 1.0
F16 B:XVZ803 2.7 100.9 1.0
OH B:TYR563 3.0 51.4 1.0
NE B:ARG482 3.1 69.5 1.0
CG B:GLN479 3.4 53.0 1.0
CZ B:ARG482 3.5 69.8 1.0
CD B:ARG482 3.5 64.8 1.0
OE1 B:GLN479 3.5 76.7 1.0
CD B:GLN479 3.5 70.6 1.0
CG B:ARG482 3.5 52.3 1.0
C11 B:XVZ803 3.6 91.7 1.0
C13 B:XVZ803 3.6 107.5 1.0
CB B:GLN479 3.8 50.6 1.0
NH2 B:ARG482 3.9 80.4 1.0
O B:HOH936 3.9 47.3 1.0
NH1 B:ARG482 4.0 59.3 1.0
C12 B:XVZ803 4.1 104.1 1.0
CZ B:TYR563 4.2 51.1 1.0
NE2 B:GLN479 4.3 70.6 1.0
O B:ILE481 4.4 45.6 1.0
OH B:TYR589 4.4 53.1 1.0
CE1 B:TYR563 4.8 46.2 1.0
C09 B:XVZ803 4.9 74.2 1.0
C17 B:XVZ803 4.9 103.7 1.0
CB B:ARG482 4.9 46.4 1.0

Fluorine binding site 4 out of 4 in 8fgc

Go back to Fluorine Binding Sites List in 8fgc
Fluorine binding site 4 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-Aminoethyl)-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-Aminoethyl)-2,3-Difluorophenethyl)-4-Methylpyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:100.9
occ:1.00
 F16 B:XVZ803 0.0 100.9 1.0
C16 B:XVZ803 1.3 99.5 1.0
C15 B:XVZ803 2.3 104.8 1.0
C11 B:XVZ803 2.4 91.7 1.0
F15 B:XVZ803 2.7 106.2 1.0
C09 B:XVZ803 2.8 74.2 1.0
CG B:GLN479 3.3 53.0 1.0
OH B:TYR589 3.4 53.1 1.0
C14 B:XVZ803 3.6 108.7 1.0
C12 B:XVZ803 3.6 104.1 1.0
OH B:TYR563 3.9 51.4 1.0
O B:HOH936 3.9 47.3 1.0
CB B:GLN479 3.9 50.6 1.0
O B:HOH1047 4.0 42.8 1.0
CA B:PRO566 4.0 42.9 1.0
C13 B:XVZ803 4.1 107.5 1.0
CB B:PRO566 4.1 36.4 1.0
N B:ALA567 4.2 43.8 1.0
CD B:GLN479 4.2 70.6 1.0
CZ B:TYR589 4.3 47.1 1.0
C08 B:XVZ803 4.3 66.7 1.0
CE1 B:TYR563 4.4 46.2 1.0
C B:PRO566 4.5 45.7 1.0
CE2 B:TYR589 4.6 42.3 1.0
CZ B:TYR563 4.6 51.1 1.0
NE2 B:GLN479 4.8 70.6 1.0
OE1 B:GLN479 4.9 76.7 1.0
O B:ILE481 4.9 45.6 1.0
C06 B:XVZ803 5.0 57.8 1.0

Reference:

D.Vasu, H.T.Do, H.Li, C.D.Hardy, A.Awasthi, T.L.Poulos, R.B.Silverman. Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem. V. 66 9934 2023.
ISSN: ISSN 0022-2623
PubMed: 37433128
DOI: 10.1021/ACS.JMEDCHEM.3C00782
Page generated: Fri Aug 2 18:46:28 2024

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