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

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-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-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine, PDB code: 7tsf 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) 39.07 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.072, 110.957, 164.982, 90, 90, 90
R / Rfree (%) 18.1 / 21.5

Other elements in 7tsf:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-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-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine (pdb code 7tsf). 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-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine, PDB code: 7tsf:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7tsf

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

b:104.3
occ:1.00
 F17 A:K8O803 0.0 104.3 1.0
C14 A:K8O803 1.3 99.3 1.0
F18 A:K8O803 2.2 103.0 1.0
C15 A:K8O803 2.3 93.8 1.0
C13 A:K8O803 2.3 94.1 1.0
C16 A:K8O803 2.8 92.4 1.0
C12 A:K8O803 2.9 85.9 1.0
N11 A:K8O803 3.4 87.8 1.0
O A:HOH1064 3.6 71.0 1.0
O A:HOH1007 4.2 59.0 1.0
O A:HOH1022 4.3 67.6 1.0
C10 A:K8O803 4.5 83.2 1.0
O2D A:HEM801 4.7 65.6 1.0
ND2 A:ASN569 4.9 52.4 1.0

Fluorine binding site 2 out of 4 in 7tsf

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

b:103.0
occ:1.00
 F18 A:K8O803 0.0 103.0 1.0
C14 A:K8O803 1.3 99.3 1.0
F17 A:K8O803 2.2 104.3 1.0
C15 A:K8O803 2.3 93.8 1.0
C13 A:K8O803 2.3 94.1 1.0
ND2 A:ASN569 3.1 52.4 1.0
O A:HOH1064 3.4 71.0 1.0
CB A:SER477 3.5 37.0 1.0
O A:HOH1022 3.6 67.6 1.0
C16 A:K8O803 3.6 92.4 1.0
C12 A:K8O803 3.7 85.9 1.0
OD1 A:ASN569 3.7 47.8 1.0
CG A:ASN569 3.8 53.4 1.0
O A:SER477 3.9 44.9 1.0
N11 A:K8O803 4.0 87.8 1.0
CA A:SER477 4.3 44.7 1.0
C A:SER477 4.3 37.7 1.0
OG A:SER477 4.3 53.4 1.0

Fluorine binding site 3 out of 4 in 7tsf

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

b:94.4
occ:1.00
 F17 B:K8O803 0.0 94.4 1.0
C14 B:K8O803 1.3 88.7 1.0
F18 B:K8O803 2.1 88.7 1.0
C13 B:K8O803 2.3 83.0 1.0
C15 B:K8O803 2.3 84.0 1.0
C12 B:K8O803 2.8 83.9 1.0
C16 B:K8O803 3.0 73.8 1.0
N11 B:K8O803 3.5 75.4 1.0
ND2 B:ASN569 4.0 50.6 1.0
C10 B:K8O803 4.6 57.9 1.0
OD1 B:ASN569 4.6 44.5 1.0
CB B:SER477 4.7 38.6 1.0
CG B:ASN569 4.8 45.4 1.0
O2D B:HEM801 4.9 56.3 1.0

Fluorine binding site 4 out of 4 in 7tsf

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

b:88.7
occ:1.00
 F18 B:K8O803 0.0 88.7 1.0
C14 B:K8O803 1.3 88.7 1.0
F17 B:K8O803 2.1 94.4 1.0
C13 B:K8O803 2.3 83.0 1.0
C15 B:K8O803 2.3 84.0 1.0
CB B:SER477 3.1 38.6 1.0
OG B:SER477 3.4 46.7 1.0
NH1 B:ARG481 3.4 44.5 1.0
C12 B:K8O803 3.6 83.9 1.0
C16 B:K8O803 3.7 73.8 1.0
O B:SER477 3.8 40.1 1.0
C B:SER477 4.0 32.4 1.0
NE2 B:GLN478 4.0 55.0 1.0
CZ B:ARG481 4.0 55.7 1.0
N11 B:K8O803 4.0 75.4 1.0
ND2 B:ASN569 4.0 50.6 1.0
CG B:GLN478 4.0 39.5 1.0
CA B:SER477 4.1 36.0 1.0
NH2 B:ARG481 4.4 61.9 1.0
CD B:GLN478 4.5 48.1 1.0
N B:GLN478 4.6 34.8 1.0
NE B:ARG481 4.7 49.5 1.0
CG B:ASN569 4.7 45.4 1.0
OD1 B:ASN569 4.8 44.5 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 13:38:55 2024

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