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Iron 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:

Fluorine (F) 8 atoms
Gadolinium (Gd) 4 atoms
Zinc (Zn) 2 atoms
Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron 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 Iron atom.
In total 4 binding sites of Iron 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 Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7tsn

Go back to Iron Binding Sites List in 7tsn
Iron binding site 1 out of 4 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 Iron with other atoms in the Fe 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:Fe501

b:48.9
occ:1.00
 FE A:HEM501 0.0 48.9 1.0
NC A:HEM501 2.1 63.4 1.0
NA A:HEM501 2.1 52.0 1.0
ND A:HEM501 2.1 56.7 1.0
NB A:HEM501 2.1 52.9 1.0
SG A:CYS184 2.3 42.4 1.0
C1C A:HEM501 3.1 59.0 1.0
C4B A:HEM501 3.1 55.4 1.0
C1A A:HEM501 3.1 48.6 1.0
C4D A:HEM501 3.1 58.5 1.0
C4C A:HEM501 3.1 64.2 1.0
C1B A:HEM501 3.1 54.2 1.0
C4A A:HEM501 3.1 55.7 1.0
C1D A:HEM501 3.1 61.3 1.0
CB A:CYS184 3.3 44.9 1.0
CHC A:HEM501 3.4 53.3 1.0
CHA A:HEM501 3.4 50.3 1.0
CHD A:HEM501 3.5 65.1 1.0
CHB A:HEM501 3.5 51.7 1.0
C04 A:K7U503 3.8 51.3 1.0
C03 A:K7U503 3.8 44.5 1.0
CA A:CYS184 4.0 44.0 1.0
C07 A:K7U503 4.1 59.2 1.0
C05 A:K7U503 4.3 46.1 1.0
C02 A:K7U503 4.3 43.8 1.0
C3B A:HEM501 4.3 50.4 1.0
C2C A:HEM501 4.3 61.4 1.0
C2B A:HEM501 4.3 43.7 1.0
NE1 A:TRP178 4.3 57.0 1.0
C2A A:HEM501 4.3 50.4 1.0
C3C A:HEM501 4.3 64.7 1.0
C3D A:HEM501 4.3 63.0 1.0
C3A A:HEM501 4.3 52.5 1.0
C2D A:HEM501 4.3 57.7 1.0
N01 A:K7U503 4.7 40.2 1.0
C06 A:K7U503 4.7 42.6 1.0
C A:CYS184 4.8 42.6 1.0
N A:GLY186 4.8 47.9 1.0
CD1 A:TRP178 4.9 50.0 1.0
N02 A:K7U503 4.9 42.7 1.0
N A:VAL185 5.0 41.4 1.0

Iron binding site 2 out of 4 in 7tsn

Go back to Iron Binding Sites List in 7tsn
Iron binding site 2 out of 4 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 Iron with other atoms in the Fe 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
B:Fe501

b:30.9
occ:1.00
 FE B:HEM501 0.0 30.9 1.0
NA B:HEM501 2.0 37.5 1.0
NB B:HEM501 2.1 29.8 1.0
ND B:HEM501 2.1 27.0 1.0
NC B:HEM501 2.1 30.3 1.0
SG B:CYS184 2.3 32.0 1.0
C4A B:HEM501 3.0 31.6 1.0
C1B B:HEM501 3.0 26.6 1.0
C1A B:HEM501 3.1 34.1 1.0
C4D B:HEM501 3.1 35.2 1.0
C4C B:HEM501 3.1 36.1 1.0
C1C B:HEM501 3.1 33.2 1.0
C4B B:HEM501 3.1 35.1 1.0
C1D B:HEM501 3.1 36.0 1.0
CB B:CYS184 3.3 29.3 1.0
CHB B:HEM501 3.4 21.6 1.0
CHA B:HEM501 3.5 29.6 1.0
CHD B:HEM501 3.5 37.7 1.0
CHC B:HEM501 3.5 38.2 1.0
C03 B:K7U503 3.9 24.9 1.0
C04 B:K7U503 4.0 29.2 1.0
CA B:CYS184 4.0 27.0 1.0
C2B B:HEM501 4.3 31.3 1.0
C3A B:HEM501 4.3 31.6 1.0
C2A B:HEM501 4.3 28.4 1.0
C07 B:K7U503 4.3 26.4 1.0
C3B B:HEM501 4.3 31.9 1.0
C3D B:HEM501 4.3 39.2 1.0
NE1 B:TRP178 4.3 39.2 1.0
C2C B:HEM501 4.3 34.5 1.0
C2D B:HEM501 4.3 26.1 1.0
C3C B:HEM501 4.3 27.5 1.0
C02 B:K7U503 4.4 22.0 1.0
C05 B:K7U503 4.4 25.0 1.0
N01 B:K7U503 4.8 24.9 1.0
C B:CYS184 4.8 27.4 1.0
N B:GLY186 4.8 31.2 1.0
C06 B:K7U503 4.8 28.0 1.0
CD1 B:TRP178 4.9 27.2 1.0
N02 B:K7U503 4.9 26.1 1.0
N B:VAL185 5.0 29.4 1.0

Iron binding site 3 out of 4 in 7tsn

Go back to Iron Binding Sites List in 7tsn
Iron binding site 3 out of 4 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 Iron with other atoms in the Fe 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
C:Fe501

b:38.8
occ:1.00
 FE C:HEM501 0.0 38.8 1.0
NC C:HEM501 2.1 49.9 1.0
NB C:HEM501 2.1 44.3 1.0
ND C:HEM501 2.1 46.8 1.0
NA C:HEM501 2.1 45.9 1.0
SG C:CYS184 2.3 37.7 1.0
C1C C:HEM501 3.0 44.3 1.0
C4B C:HEM501 3.1 38.3 1.0
C1B C:HEM501 3.1 45.9 1.0
C4D C:HEM501 3.1 43.6 1.0
C4C C:HEM501 3.1 44.2 1.0
C1D C:HEM501 3.1 45.8 1.0
C1A C:HEM501 3.1 37.6 1.0
C4A C:HEM501 3.1 44.0 1.0
CB C:CYS184 3.3 40.0 1.0
CHC C:HEM501 3.4 41.6 1.0
CHA C:HEM501 3.5 29.9 1.0
CHB C:HEM501 3.5 47.6 1.0
CHD C:HEM501 3.5 43.8 1.0
C03 C:K7U503 4.0 38.0 1.0
CA C:CYS184 4.0 36.1 1.0
C04 C:K7U503 4.0 37.0 1.0
C07 C:K7U503 4.3 30.7 1.0
C3B C:HEM501 4.3 43.1 1.0
C2C C:HEM501 4.3 55.2 1.0
NE1 C:TRP178 4.3 47.5 1.0
C2B C:HEM501 4.3 35.8 1.0
C3C C:HEM501 4.3 49.6 1.0
C3D C:HEM501 4.3 46.8 1.0
C2D C:HEM501 4.3 39.1 1.0
C2A C:HEM501 4.3 40.1 1.0
C3A C:HEM501 4.4 38.8 1.0
C02 C:K7U503 4.4 42.6 1.0
C05 C:K7U503 4.5 37.0 1.0
N C:GLY186 4.7 37.0 1.0
C C:CYS184 4.7 31.0 1.0
N C:VAL185 4.9 34.8 1.0
CD1 C:TRP178 4.9 46.2 1.0
N01 C:K7U503 4.9 39.2 1.0
C06 C:K7U503 5.0 35.6 1.0

Iron binding site 4 out of 4 in 7tsn

Go back to Iron Binding Sites List in 7tsn
Iron binding site 4 out of 4 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 Iron with other atoms in the Fe 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
D:Fe501

b:32.1
occ:1.00
 FE D:HEM501 0.0 32.1 1.0
ND D:HEM501 1.9 34.0 1.0
NA D:HEM501 2.1 24.3 1.0
NC D:HEM501 2.1 27.8 1.0
NB D:HEM501 2.1 32.5 1.0
SG D:CYS184 2.2 28.0 1.0
C1D D:HEM501 2.9 34.6 1.0
C4D D:HEM501 3.0 35.1 1.0
C4C D:HEM501 3.0 30.6 1.0
C1A D:HEM501 3.1 29.3 1.0
C4A D:HEM501 3.1 32.4 1.0
C1B D:HEM501 3.1 38.2 1.0
C4B D:HEM501 3.2 29.9 1.0
C1C D:HEM501 3.2 32.2 1.0
CB D:CYS184 3.3 34.5 1.0
CHD D:HEM501 3.3 34.2 1.0
CHA D:HEM501 3.4 23.9 1.0
CHB D:HEM501 3.5 29.5 1.0
CHC D:HEM501 3.5 35.6 1.0
C04 D:K7U503 3.9 36.5 1.0
C03 D:K7U503 3.9 29.3 1.0
CA D:CYS184 4.0 30.2 1.0
C2D D:HEM501 4.2 29.2 1.0
C07 D:K7U503 4.2 27.6 1.0
C3D D:HEM501 4.2 34.3 1.0
C2A D:HEM501 4.3 34.9 1.0
C3C D:HEM501 4.3 32.0 1.0
C3A D:HEM501 4.3 30.7 1.0
C05 D:K7U503 4.3 33.3 1.0
C2B D:HEM501 4.4 32.7 1.0
C2C D:HEM501 4.4 29.7 1.0
C3B D:HEM501 4.4 34.3 1.0
C02 D:K7U503 4.4 33.0 1.0
NE1 D:TRP178 4.4 39.7 1.0
C D:CYS184 4.8 33.5 1.0
N D:GLY186 4.8 23.7 1.0
C06 D:K7U503 4.8 36.7 1.0
N01 D:K7U503 4.8 31.1 1.0
N D:VAL185 4.9 27.6 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 9 02:30:54 2024

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