Fluorine in PDB 7uan: Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine):
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uan 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) 39.61 / 1.70
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 49.103, 114.517, 164.459, 90, 90, 90
R / Rfree (%) 22.2 / 25.7

Other elements in 7uan:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) (pdb code 7uan). 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 Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uan:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7uan

Go back to Fluorine Binding Sites List in 7uan
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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 R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:72.2
occ:1.00
 F17 A:M5L803 0.0 72.2 1.0
C14 A:M5L803 1.3 74.6 1.0
F18 A:M5L803 2.2 75.0 1.0
C15 A:M5L803 2.3 71.9 1.0
C13 A:M5L803 2.4 63.0 1.0
C16 A:M5L803 2.9 69.5 1.0
C12 A:M5L803 3.0 53.7 1.0
O A:HOH946 3.3 67.0 1.0
ND2 A:ASN569 3.5 58.9 1.0
N11 A:M5L803 3.5 63.2 1.0
OD1 A:ASN569 3.8 55.0 1.0
CG A:ASN569 4.1 58.9 1.0
C10 A:M5L803 4.7 59.4 1.0

Fluorine binding site 2 out of 2 in 7uan

Go back to Fluorine Binding Sites List in 7uan
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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 R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:75.0
occ:1.00
 F18 A:M5L803 0.0 75.0 1.0
C14 A:M5L803 1.3 74.6 1.0
F17 A:M5L803 2.2 72.2 1.0
C13 A:M5L803 2.3 63.0 1.0
C15 A:M5L803 2.3 71.9 1.0
CE2 A:TYR706 3.4 55.2 1.0
C16 A:M5L803 3.7 69.5 1.0
C12 A:M5L803 3.7 53.7 1.0
CD2 A:TYR706 3.7 53.0 1.0
ND2 A:ASN569 3.9 58.9 1.0
N11 A:M5L803 4.1 63.2 1.0
OD1 A:ASN569 4.1 55.0 1.0
O1D A:HEM801 4.2 52.7 1.0
CG A:ASN569 4.4 58.9 1.0
CZ A:TYR706 4.6 61.1 1.0
CG A:MET570 4.7 48.9 1.0
CGD A:HEM801 4.8 61.7 1.0
SD A:MET570 4.9 50.0 1.0
O2D A:HEM801 5.0 51.3 1.0

Reference:

D.Vasu, H.Li, C.D.Hardy, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Shortened Amino Sidechain As Potent, Selective, and Highly Permeable Human Neuronal Nitric Oxide Synthase Inhibitors. Bioorg.Med.Chem. V. 69 16878 2022.
ISSN: ESSN 1464-3391
PubMed: 35772285
DOI: 10.1016/J.BMC.2022.116878
Page generated: Fri Aug 2 14:00:06 2024

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