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Iron in PDB 7tsp: Structure of Human Endothelial 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 Human Endothelial 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 Human Endothelial 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 Human Endothelial 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: 7tsp 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) 39.02 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.471, 152.71, 108.781, 90, 90.62, 90
R / Rfree (%) 21.5 / 26.7

Other elements in 7tsp:

The structure of Structure of Human Endothelial 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:

Fluorine (F) 8 atoms
Chlorine (Cl) 4 atoms
Zinc (Zn) 2 atoms
Gadolinium (Gd) 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-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine (pdb code 7tsp). 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-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine, PDB code: 7tsp:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7tsp

Go back to Iron Binding Sites List in 7tsp
Iron binding site 1 out of 4 in the Structure of Human Endothelial 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 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-(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:Fe501

b:51.1
occ:1.00
 FE A:HEM501 0.0 51.1 1.0
ND A:HEM501 2.0 57.3 1.0
NC A:HEM501 2.1 64.2 1.0
NA A:HEM501 2.1 54.6 1.0
NB A:HEM501 2.1 58.5 1.0
SG A:CYS184 2.3 43.9 1.0
C4D A:HEM501 3.1 62.9 1.0
C1D A:HEM501 3.1 65.5 1.0
C4C A:HEM501 3.1 67.4 1.0
C1C A:HEM501 3.1 62.9 1.0
C1A A:HEM501 3.1 53.5 1.0
C4A A:HEM501 3.1 54.8 1.0
C1B A:HEM501 3.1 62.3 1.0
C4B A:HEM501 3.1 60.0 1.0
CB A:CYS184 3.3 49.1 1.0
CHA A:HEM501 3.4 53.2 1.0
CHD A:HEM501 3.4 71.9 1.0
CHB A:HEM501 3.5 61.8 1.0
CHC A:HEM501 3.5 58.1 1.0
C03 A:K8O503 3.8 43.8 1.0
C04 A:K8O503 3.9 50.4 1.0
C07 A:K8O503 4.1 52.6 1.0
CA A:CYS184 4.1 48.7 1.0
C3D A:HEM501 4.3 63.3 1.0
C2D A:HEM501 4.3 56.1 1.0
C3C A:HEM501 4.3 65.5 1.0
C02 A:K8O503 4.3 45.6 1.0
C2C A:HEM501 4.3 66.8 1.0
C3A A:HEM501 4.3 54.2 1.0
C2A A:HEM501 4.3 54.0 1.0
C2B A:HEM501 4.3 61.3 1.0
C3B A:HEM501 4.4 60.0 1.0
C05 A:K8O503 4.4 51.5 1.0
NE1 A:TRP178 4.4 59.2 1.0
N01 A:K8O503 4.8 40.8 1.0
C06 A:K8O503 4.8 45.9 1.0
N02 A:K8O503 4.9 46.3 1.0
N A:GLY186 4.9 48.9 1.0
C A:CYS184 4.9 44.8 1.0

Iron binding site 2 out of 4 in 7tsp

Go back to Iron Binding Sites List in 7tsp
Iron binding site 2 out of 4 in the Structure of Human Endothelial 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 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-(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:Fe501

b:31.6
occ:1.00
 FE B:HEM501 0.0 31.6 1.0
ND B:HEM501 2.1 30.2 1.0
NC B:HEM501 2.1 32.2 1.0
NB B:HEM501 2.1 37.6 1.0
NA B:HEM501 2.1 38.8 1.0
SG B:CYS184 2.2 26.3 1.0
C1D B:HEM501 3.1 38.8 1.0
C4C B:HEM501 3.1 34.1 1.0
C1B B:HEM501 3.1 40.3 1.0
C4A B:HEM501 3.1 36.0 1.0
C4B B:HEM501 3.1 37.4 1.0
C4D B:HEM501 3.1 39.9 1.0
C1C B:HEM501 3.1 36.0 1.0
C1A B:HEM501 3.2 36.8 1.0
CB B:CYS184 3.3 27.9 1.0
CHD B:HEM501 3.4 31.1 1.0
CHB B:HEM501 3.4 31.4 1.0
CHC B:HEM501 3.5 36.2 1.0
CHA B:HEM501 3.5 31.9 1.0
CA B:CYS184 4.0 38.7 1.0
C03 B:K8O503 4.1 29.6 1.0
C04 B:K8O503 4.2 39.6 1.0
C2B B:HEM501 4.3 42.0 1.0
C2D B:HEM501 4.3 40.0 1.0
C3C B:HEM501 4.3 40.9 1.0
C3B B:HEM501 4.3 38.4 1.0
C3D B:HEM501 4.3 40.9 1.0
NE1 B:TRP178 4.3 34.8 1.0
C3A B:HEM501 4.3 39.3 1.0
C2C B:HEM501 4.3 39.5 1.0
C2A B:HEM501 4.4 36.4 1.0
C07 B:K8O503 4.5 27.1 1.0
C02 B:K8O503 4.5 32.7 1.0
C05 B:K8O503 4.6 32.8 1.0
N B:GLY186 4.7 36.0 1.0
C B:CYS184 4.8 29.3 1.0
C06 B:K8O503 5.0 41.7 1.0
N01 B:K8O503 5.0 27.7 1.0
N B:VAL185 5.0 23.7 1.0

Iron binding site 3 out of 4 in 7tsp

Go back to Iron Binding Sites List in 7tsp
Iron binding site 3 out of 4 in the Structure of Human Endothelial 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 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-(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
C:Fe501

b:45.1
occ:1.00
 FE C:HEM501 0.0 45.1 1.0
ND C:HEM501 2.1 41.7 1.0
NB C:HEM501 2.1 51.4 1.0
NA C:HEM501 2.1 47.5 1.0
NC C:HEM501 2.1 55.5 1.0
SG C:CYS184 2.3 41.4 1.0
C4D C:HEM501 3.1 52.2 1.0
C4B C:HEM501 3.1 47.7 1.0
C1C C:HEM501 3.1 55.6 1.0
C1A C:HEM501 3.1 45.7 1.0
C1B C:HEM501 3.1 49.6 1.0
C4A C:HEM501 3.1 46.8 1.0
C1D C:HEM501 3.1 45.6 1.0
C4C C:HEM501 3.2 54.9 1.0
CHC C:HEM501 3.4 45.0 1.0
CHA C:HEM501 3.4 44.8 1.0
CB C:CYS184 3.4 43.1 1.0
CHB C:HEM501 3.5 51.3 1.0
CHD C:HEM501 3.5 47.3 1.0
C03 C:K8O503 3.9 41.4 1.0
C04 C:K8O503 4.0 39.4 1.0
CA C:CYS184 4.1 45.0 1.0
C3D C:HEM501 4.3 48.0 1.0
C3B C:HEM501 4.3 49.4 1.0
C2A C:HEM501 4.3 47.6 1.0
C2C C:HEM501 4.3 62.4 1.0
C2B C:HEM501 4.3 45.5 1.0
C07 C:K8O503 4.3 52.1 1.0
C3A C:HEM501 4.3 42.5 1.0
C02 C:K8O503 4.3 43.1 1.0
C2D C:HEM501 4.3 36.4 1.0
C3C C:HEM501 4.4 56.9 1.0
C05 C:K8O503 4.4 46.3 1.0
NE1 C:TRP178 4.5 49.3 1.0
N C:GLY186 4.7 49.6 1.0
N01 C:K8O503 4.7 42.2 1.0
C06 C:K8O503 4.8 50.6 1.0
C C:CYS184 4.8 34.0 1.0
N02 C:K8O503 4.9 44.9 1.0
N C:VAL185 4.9 33.3 1.0

Iron binding site 4 out of 4 in 7tsp

Go back to Iron Binding Sites List in 7tsp
Iron binding site 4 out of 4 in the Structure of Human Endothelial 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 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-(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
D:Fe501

b:30.2
occ:1.00
 FE D:HEM501 0.0 30.2 1.0
ND D:HEM501 2.0 28.9 1.0
NA D:HEM501 2.0 29.9 1.0
NB D:HEM501 2.1 35.1 1.0
NC D:HEM501 2.1 27.7 1.0
SG D:CYS184 2.2 27.2 1.0
C4A D:HEM501 3.0 30.6 1.0
C1D D:HEM501 3.0 32.5 1.0
C4D D:HEM501 3.1 34.9 1.0
C1A D:HEM501 3.1 28.1 1.0
C1B D:HEM501 3.1 36.7 1.0
C4C D:HEM501 3.1 29.1 1.0
C1C D:HEM501 3.2 27.7 1.0
C4B D:HEM501 3.2 31.7 1.0
CB D:CYS184 3.3 35.1 1.0
CHB D:HEM501 3.4 31.9 1.0
CHD D:HEM501 3.4 26.3 1.0
CHA D:HEM501 3.4 29.7 1.0
CHC D:HEM501 3.5 33.8 1.0
C04 D:K8O503 4.1 44.8 1.0
C03 D:K8O503 4.1 38.3 1.0
CA D:CYS184 4.1 27.0 1.0
C3A D:HEM501 4.2 39.9 1.0
C2D D:HEM501 4.2 39.4 1.0
C3D D:HEM501 4.2 37.0 1.0
C2A D:HEM501 4.3 35.2 1.0
C2B D:HEM501 4.3 38.1 1.0
C3C D:HEM501 4.4 35.2 1.0
C3B D:HEM501 4.4 39.5 1.0
C2C D:HEM501 4.4 29.2 1.0
C07 D:K8O503 4.4 24.8 1.0
C05 D:K8O503 4.5 37.7 1.0
NE1 D:TRP178 4.5 37.5 1.0
C02 D:K8O503 4.5 34.7 1.0
N D:GLY186 4.7 29.1 1.0
C D:CYS184 4.9 29.1 1.0
C06 D:K8O503 4.9 40.7 1.0
N01 D:K8O503 4.9 25.1 1.0
N D:VAL185 5.0 32.3 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 9 02:32:06 2024

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