Fluorine in PDB 8fgv: Structure of Rat Neuronal Nitric Oxide Synthase H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine, PDB code: 8fgv 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) 38.67 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.143, 112.41, 164.711, 90, 90, 90
R / Rfree (%) 20.1 / 24.6

Other elements in 8fgv:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Iron (Fe) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine (pdb code 8fgv). 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 H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine, PDB code: 8fgv:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8fgv

Go back to Fluorine Binding Sites List in 8fgv
Fluorine binding site 1 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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 H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F802

b:103.5
occ:1.00
 F12 A:XW5802 0.0 103.5 1.0
C12 A:XW5802 1.3 109.5 1.0
C11 A:XW5802 2.4 102.2 1.0
C13 A:XW5802 2.4 118.7 1.0
OE1 A:GLN478 2.6 85.5 1.0
F13 A:XW5802 2.8 124.5 1.0
C10 A:XW5802 2.8 79.1 1.0
CD A:GLN478 2.9 79.5 1.0
NE2 A:GLN478 3.3 68.1 1.0
C16 A:XW5802 3.6 111.0 1.0
C14 A:XW5802 3.6 118.1 1.0
CG A:GLN478 3.7 64.8 1.0
CB A:PRO565 3.9 40.5 1.0
C09 A:XW5802 4.1 58.5 1.0
C15 A:XW5802 4.1 117.8 1.0
C06 A:XW5802 4.3 61.8 1.0
CA A:PRO565 4.3 38.8 1.0
OH A:TYR588 4.4 60.5 1.0
CG2 A:VAL567 4.5 47.0 1.0
N A:ALA566 4.5 39.9 1.0
CE2 A:TYR588 4.6 52.2 1.0
N01 A:XW5802 4.6 52.6 1.0
C A:PRO565 4.6 40.4 1.0
C05 A:XW5802 4.7 46.2 1.0
CB A:GLN478 4.8 50.2 1.0
CZ A:TYR588 4.8 51.2 1.0

Fluorine binding site 2 out of 4 in 8fgv

Go back to Fluorine Binding Sites List in 8fgv
Fluorine binding site 2 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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 H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F802

b:124.5
occ:1.00
 F13 A:XW5802 0.0 124.5 1.0
C13 A:XW5802 1.3 118.7 1.0
C14 A:XW5802 2.4 118.1 1.0
C12 A:XW5802 2.4 109.5 1.0
OH A:TYR588 2.8 60.5 1.0
F12 A:XW5802 2.8 103.5 1.0
OE1 A:GLN478 3.0 85.5 1.0
O A:HOH912 3.2 75.5 1.0
NE2 A:GLN478 3.3 68.1 1.0
CE2 A:TYR588 3.4 52.2 1.0
CD A:GLN478 3.5 79.5 1.0
CZ A:TYR588 3.5 51.2 1.0
C15 A:XW5802 3.6 117.8 1.0
C11 A:XW5802 3.6 102.2 1.0
OH A:TYR562 3.8 63.4 1.0
OD2 A:ASP597 3.8 101.5 1.0
C16 A:XW5802 4.1 111.0 1.0
OD1 A:ASP597 4.5 106.7 1.0
CG A:ASP597 4.6 95.8 1.0
CD2 A:TYR588 4.8 49.9 1.0
CZ A:TYR562 4.8 51.1 1.0
CE1 A:TYR588 4.9 46.1 1.0
C18 A:XW5802 4.9 118.6 1.0
C17 A:XW5802 4.9 121.7 1.0
C10 A:XW5802 4.9 79.1 1.0
CE1 A:TYR562 4.9 53.9 1.0
CG A:GLN478 5.0 64.8 1.0
NE1 A:TRP561 5.0 55.0 1.0

Fluorine binding site 3 out of 4 in 8fgv

Go back to Fluorine Binding Sites List in 8fgv
Fluorine binding site 3 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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 H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:107.6
occ:1.00
 F12 B:XW5803 0.0 107.6 1.0
C12 B:XW5803 1.3 107.4 1.0
C13 B:XW5803 2.4 114.1 1.0
C11 B:XW5803 2.4 98.2 1.0
F13 B:XW5803 2.7 120.6 1.0
C10 B:XW5803 2.8 72.5 1.0
C06 B:XW5803 3.4 58.0 1.0
C05 B:XW5803 3.6 53.5 1.0
CB B:PRO565 3.6 38.5 1.0
CG2 B:VAL567 3.6 34.6 1.0
C16 B:XW5803 3.6 111.1 1.0
C14 B:XW5803 3.6 115.2 1.0
C09 B:XW5803 3.7 56.3 1.0
N01 B:XW5803 3.9 48.6 1.0
CD B:GLN478 4.1 70.1 1.0
C15 B:XW5803 4.1 117.9 1.0
CA B:PRO565 4.2 39.4 1.0
C04 B:XW5803 4.2 49.6 1.0
OE1 B:GLN478 4.3 74.3 1.0
NE2 B:GLN478 4.3 65.5 1.0
C B:PRO565 4.3 37.5 1.0
N B:ALA566 4.4 37.3 1.0
CG B:GLN478 4.4 53.7 1.0
C02 B:XW5803 4.5 42.1 1.0
C03 B:XW5803 4.6 43.0 1.0
N B:VAL567 4.8 39.6 1.0
O B:PRO565 4.8 41.1 1.0
OE1 B:GLU592 4.8 57.5 1.0
CG B:PRO565 4.9 38.0 1.0
C B:ALA566 5.0 41.4 1.0
O07 B:XW5803 5.0 51.0 1.0

Fluorine binding site 4 out of 4 in 8fgv

Go back to Fluorine Binding Sites List in 8fgv
Fluorine binding site 4 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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 H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:120.6
occ:1.00
 F13 B:XW5803 0.0 120.6 1.0
C13 B:XW5803 1.3 114.1 1.0
C14 B:XW5803 2.4 115.2 1.0
C12 B:XW5803 2.4 107.4 1.0
F12 B:XW5803 2.7 107.6 1.0
OH B:TYR588 2.8 55.1 1.0
OE1 B:GLN478 2.9 74.3 1.0
CD B:GLN478 3.3 70.1 1.0
CE2 B:TYR588 3.4 44.5 1.0
NE2 B:GLN478 3.4 65.5 1.0
CZ B:TYR588 3.4 44.7 1.0
C15 B:XW5803 3.6 117.9 1.0
C11 B:XW5803 3.6 98.2 1.0
CB B:PRO565 3.9 38.5 1.0
C16 B:XW5803 4.1 111.1 1.0
OH B:TYR562 4.4 49.9 1.0
CA B:PRO565 4.4 39.4 1.0
CG B:GLN478 4.5 53.7 1.0
CD2 B:TYR588 4.6 44.0 1.0
CE1 B:TYR588 4.6 37.6 1.0
CE1 B:TYR562 4.8 43.0 1.0
C17 B:XW5803 4.9 125.0 1.0
C10 B:XW5803 4.9 72.5 1.0
OD2 B:ASP597 5.0 105.6 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 18:59:09 2024

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