Fluorine in PDB 7tsn: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine

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

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine, PDB code: 7tsn 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) 49.02 / 2.08
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.784, 151.035, 107.412, 90, 90.66, 90
R / Rfree (%) 21.4 / 26.2

Other elements in 7tsn:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine also contains other interesting chemical elements:

Gadolinium (Gd) 4 atoms
Iron (Fe) 4 atoms
Zinc (Zn) 2 atoms
Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine (pdb code 7tsn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine, PDB code: 7tsn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 7tsn

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Fluorine binding site 1 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-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 Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:92.5
occ:1.00
 F15 A:K7U503 0.0 92.5 1.0
C13 A:K7U503 1.3 89.0 1.0
F16 A:K7U503 2.2 82.5 1.0
C14 A:K7U503 2.4 88.7 1.0
C12 A:K7U503 2.4 89.5 1.0
N11 A:K7U503 3.0 86.5 1.0
OG A:SER246 3.5 56.4 1.0
NH1 A:ARG250 3.6 69.8 1.0
CG A:GLN247 3.8 58.8 1.0
CB A:SER246 3.8 48.5 1.0
CZ A:ARG250 4.2 69.2 1.0
O A:HOH607 4.2 58.5 1.0
CD A:GLN247 4.3 69.6 1.0
C10 A:K7U503 4.3 81.6 1.0
NE2 A:GLN247 4.6 75.3 1.0
C A:SER246 4.7 55.3 1.0
O A:SER246 4.7 46.8 1.0
NE A:ARG250 4.7 67.1 1.0
NH2 A:ARG250 4.8 69.9 1.0
CD A:ARG250 4.9 67.7 1.0
OE1 A:GLN247 4.9 67.2 1.0
CA A:SER246 4.9 48.0 1.0
N A:GLN247 5.0 62.5 1.0
CB A:GLN247 5.0 63.1 1.0

Fluorine binding site 2 out of 8 in 7tsn

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Fluorine binding site 2 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-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 Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:82.5
occ:1.00
 F16 A:K7U503 0.0 82.5 1.0
C13 A:K7U503 1.3 89.0 1.0
F15 A:K7U503 2.2 92.5 1.0
C12 A:K7U503 2.4 89.5 1.0
C14 A:K7U503 2.4 88.7 1.0
N11 A:K7U503 3.1 86.5 1.0
C10 A:K7U503 3.7 81.6 1.0
O A:SER246 3.8 46.8 1.0
CG2 A:VAL336 3.9 44.4 1.0
CB A:SER246 4.0 48.5 1.0
CG1 A:VAL336 4.1 51.9 1.0
CG A:GLN247 4.1 58.8 1.0
ND2 A:ASN338 4.3 62.9 1.0
OD1 A:ASN338 4.3 65.9 1.0
C A:SER246 4.3 55.3 1.0
OG A:SER246 4.4 56.4 1.0
O2D A:HEM501 4.4 67.2 1.0
CB A:VAL336 4.5 55.0 1.0
C09 A:K7U503 4.6 76.4 1.0
CG A:ASN338 4.6 64.3 1.0
CA A:SER246 4.7 48.0 1.0
NE2 A:GLN247 4.7 75.3 1.0
CD A:GLN247 4.8 69.6 1.0
CA A:VAL336 4.8 59.7 1.0

Fluorine binding site 3 out of 8 in 7tsn

Go back to Fluorine Binding Sites List in 7tsn
Fluorine binding site 3 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-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 Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:76.1
occ:1.00
 F15 B:K7U503 0.0 76.1 1.0
C13 B:K7U503 1.3 79.3 1.0
F16 B:K7U503 2.2 67.0 1.0
C12 B:K7U503 2.4 81.7 1.0
C14 B:K7U503 2.4 81.9 1.0
N11 B:K7U503 2.9 71.8 1.0
NE2 B:GLN247 3.5 33.1 1.0
OG B:SER246 3.8 45.2 1.0
NH2 B:ARG250 4.0 42.5 1.0
CG B:GLN247 4.0 25.5 1.0
CB B:SER246 4.0 40.5 1.0
O B:HOH684 4.1 50.4 1.0
CD B:GLN247 4.3 31.5 1.0
CZ B:ARG250 4.3 42.0 1.0
C10 B:K7U503 4.3 49.3 1.0
NE B:ARG250 4.5 50.5 1.0
O B:SER246 4.5 25.9 1.0
O B:HOH723 4.6 33.6 1.0
C B:SER246 4.7 21.1 1.0
O B:HOH618 4.8 49.1 1.0
NH1 B:ARG250 4.9 47.6 1.0
CA B:SER246 5.0 31.7 1.0

Fluorine binding site 4 out of 8 in 7tsn

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Fluorine binding site 4 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-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 Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:67.0
occ:1.00
 F16 B:K7U503 0.0 67.0 1.0
C13 B:K7U503 1.3 79.3 1.0
F15 B:K7U503 2.2 76.1 1.0
C12 B:K7U503 2.4 81.7 1.0
C14 B:K7U503 2.4 81.9 1.0
O B:HOH618 2.8 49.1 1.0
N11 B:K7U503 3.2 71.8 1.0
O B:SER246 3.8 25.9 1.0
CG1 B:VAL336 3.9 25.3 1.0
OD1 B:ASN338 3.9 31.6 1.0
C10 B:K7U503 3.9 49.3 1.0
CG2 B:VAL336 4.1 26.8 1.0
O2D B:HEM501 4.1 64.2 1.0
CB B:SER246 4.3 40.5 1.0
ND2 B:ASN338 4.4 35.6 1.0
CG B:GLN247 4.4 25.5 1.0
C B:SER246 4.4 21.1 1.0
CG B:ASN338 4.4 34.2 1.0
CB B:VAL336 4.5 26.4 1.0
NE2 B:GLN247 4.7 33.1 1.0
OG B:SER246 4.8 45.2 1.0
C09 B:K7U503 4.8 39.3 1.0
CA B:SER246 4.8 31.7 1.0
CA B:VAL336 4.9 21.1 1.0

Fluorine binding site 5 out of 8 in 7tsn

Go back to Fluorine Binding Sites List in 7tsn
Fluorine binding site 5 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-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 5 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:110.6
occ:1.00
 F15 C:K7U503 0.0 110.6 1.0
C13 C:K7U503 1.3 110.5 1.0
F16 C:K7U503 2.2 110.9 1.0
C14 C:K7U503 2.4 110.1 1.0
C12 C:K7U503 2.4 110.1 1.0
N11 C:K7U503 2.9 106.3 1.0
OG C:SER246 3.3 38.7 1.0
CB C:SER246 3.4 36.3 1.0
CG C:GLN247 3.4 43.9 1.0
NE2 C:GLN247 3.7 49.3 1.0
O C:SER246 3.7 39.6 1.0
C C:SER246 3.9 45.5 1.0
CD C:GLN247 4.1 48.7 1.0
CA C:SER246 4.2 41.2 1.0
C10 C:K7U503 4.3 91.8 1.0
NH1 C:ARG250 4.4 52.3 1.0
N C:GLN247 4.5 52.6 1.0
CB C:GLN247 4.6 42.1 1.0
ND2 C:ASN338 4.6 52.6 1.0
CZ C:ARG250 4.7 50.6 1.0
OD1 C:ASN338 4.7 48.9 1.0
O C:HOH703 4.9 45.5 1.0
CG C:ASN338 4.9 51.2 1.0
CA C:GLN247 5.0 52.5 1.0

Fluorine binding site 6 out of 8 in 7tsn

Go back to Fluorine Binding Sites List in 7tsn
Fluorine binding site 6 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-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 6 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:110.9
occ:1.00
 F16 C:K7U503 0.0 110.9 1.0
C13 C:K7U503 1.3 110.5 1.0
F15 C:K7U503 2.2 110.6 1.0
C14 C:K7U503 2.4 110.1 1.0
C12 C:K7U503 2.4 110.1 1.0
N11 C:K7U503 3.1 106.3 1.0
C10 C:K7U503 3.9 91.8 1.0
O2D C:HEM501 4.1 68.7 1.0
O C:HOH706 4.2 49.3 1.0
O C:HOH703 4.3 45.5 1.0
CB C:SER246 4.7 36.3 1.0
ND2 C:ASN338 4.8 52.6 1.0
OG C:SER246 4.9 38.7 1.0

Fluorine binding site 7 out of 8 in 7tsn

Go back to Fluorine Binding Sites List in 7tsn
Fluorine binding site 7 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-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 7 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:83.1
occ:1.00
 F15 D:K7U503 0.0 83.1 1.0
C13 D:K7U503 1.3 90.8 1.0
F16 D:K7U503 2.3 92.3 1.0
C12 D:K7U503 2.3 91.2 1.0
C14 D:K7U503 2.4 91.9 1.0
O D:HOH702 2.6 39.8 1.0
N11 D:K7U503 2.9 82.7 1.0
NE2 D:GLN247 3.6 40.5 1.0
OG D:SER246 3.9 43.1 1.0
O D:HOH744 4.2 40.4 1.0
NH1 D:ARG250 4.2 39.3 1.0
C10 D:K7U503 4.2 62.0 1.0
CB D:SER246 4.3 33.4 1.0
CG D:GLN247 4.5 33.6 1.0
CD D:GLN247 4.5 40.6 1.0
CZ D:ARG250 4.8 45.7 1.0

Fluorine binding site 8 out of 8 in 7tsn

Go back to Fluorine Binding Sites List in 7tsn
Fluorine binding site 8 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-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 8 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3,3-Difluoroazetidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:92.3
occ:1.00
 F16 D:K7U503 0.0 92.3 1.0
C13 D:K7U503 1.3 90.8 1.0
F15 D:K7U503 2.3 83.1 1.0
C14 D:K7U503 2.3 91.9 1.0
C12 D:K7U503 2.4 91.2 1.0
N11 D:K7U503 3.1 82.7 1.0
O D:HOH665 3.6 46.7 1.0
O D:HOH767 3.7 47.0 1.0
C10 D:K7U503 3.7 62.0 1.0
O D:HOH702 4.2 39.8 1.0
O2D D:HEM501 4.4 75.3 1.0
O D:HOH744 4.5 40.4 1.0
O2A D:HEM501 4.6 56.6 1.0
O3 D:GOL506 5.0 85.9 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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