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Iron in PDB 7tsl: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine, PDB code: 7tsl 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) 36.68 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.277, 153.65, 109.077, 90, 90.6, 90
R / Rfree (%) 20.4 / 25.4

Other elements in 7tsl:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine also contains other interesting chemical elements:

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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine (pdb code 7tsl). 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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine, PDB code: 7tsl:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7tsl

Go back to Iron Binding Sites List in 7tsl
Iron binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:45.0
occ:1.00
 FE A:HEM501 0.0 45.0 1.0
ND A:HEM501 2.1 55.0 1.0
NA A:HEM501 2.1 50.0 1.0
NB A:HEM501 2.1 54.0 1.0
NC A:HEM501 2.1 51.9 1.0
SG A:CYS184 2.2 44.5 1.0
C1D A:HEM501 3.1 60.9 1.0
C4D A:HEM501 3.1 60.8 1.0
C1B A:HEM501 3.1 56.0 1.0
C4A A:HEM501 3.1 50.9 1.0
C4C A:HEM501 3.1 59.6 1.0
C1A A:HEM501 3.1 54.0 1.0
C4B A:HEM501 3.1 56.7 1.0
C1C A:HEM501 3.1 56.6 1.0
CB A:CYS184 3.4 49.7 1.0
CHD A:HEM501 3.4 61.7 1.0
CHB A:HEM501 3.4 46.6 1.0
CHA A:HEM501 3.5 56.9 1.0
CHC A:HEM501 3.5 59.3 1.0
C04 A:KMR503 3.8 50.7 1.0
C03 A:KMR503 4.0 51.0 1.0
C05 A:KMR503 4.1 53.5 1.0
CA A:CYS184 4.1 42.4 1.0
C07 A:KMR503 4.2 46.4 1.0
C2D A:HEM501 4.3 55.0 1.0
C3D A:HEM501 4.3 62.4 1.0
C2B A:HEM501 4.3 55.9 1.0
C3A A:HEM501 4.3 50.5 1.0
C2A A:HEM501 4.3 50.2 1.0
C3C A:HEM501 4.3 59.5 1.0
C3B A:HEM501 4.3 56.0 1.0
C2C A:HEM501 4.4 59.2 1.0
C02 A:KMR503 4.4 48.9 1.0
NE1 A:TRP178 4.4 56.5 1.0
C06 A:KMR503 4.5 56.7 1.0
N01 A:KMR503 4.7 49.7 1.0
C A:CYS184 4.9 43.7 1.0

Iron binding site 2 out of 4 in 7tsl

Go back to Iron Binding Sites List in 7tsl
Iron binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:34.0
occ:1.00
 FE B:HEM501 0.0 34.0 1.0
ND B:HEM501 2.1 33.5 1.0
NA B:HEM501 2.1 35.0 1.0
NB B:HEM501 2.1 34.2 1.0
NC B:HEM501 2.1 23.9 1.0
SG B:CYS184 2.3 26.8 1.0
C1B B:HEM501 3.1 35.1 1.0
C4A B:HEM501 3.1 33.8 1.0
C4D B:HEM501 3.1 28.8 1.0
C1A B:HEM501 3.1 28.1 1.0
C1D B:HEM501 3.1 34.2 1.0
C4B B:HEM501 3.1 30.8 1.0
C1C B:HEM501 3.1 31.9 1.0
C4C B:HEM501 3.1 28.4 1.0
CB B:CYS184 3.3 33.9 1.0
CHB B:HEM501 3.4 27.0 1.0
CHA B:HEM501 3.5 24.8 1.0
CHD B:HEM501 3.5 28.3 1.0
CHC B:HEM501 3.5 31.6 1.0
CA B:CYS184 4.0 32.9 1.0
C04 B:KMR503 4.0 28.4 1.0
C03 B:KMR503 4.1 28.8 1.0
C2B B:HEM501 4.3 34.8 1.0
C3D B:HEM501 4.3 31.6 1.0
C3B B:HEM501 4.3 31.6 1.0
C2D B:HEM501 4.3 30.9 1.0
C3A B:HEM501 4.3 35.5 1.0
C2A B:HEM501 4.3 34.6 1.0
C05 B:KMR503 4.3 34.2 1.0
C2C B:HEM501 4.4 34.3 1.0
C3C B:HEM501 4.4 34.0 1.0
NE1 B:TRP178 4.4 33.8 1.0
C02 B:KMR503 4.4 27.8 1.0
C07 B:KMR503 4.4 27.0 1.0
C06 B:KMR503 4.7 41.5 1.0
N01 B:KMR503 4.7 34.6 1.0
N B:GLY186 4.8 40.2 1.0
C B:CYS184 4.8 28.8 1.0
N B:VAL185 5.0 25.6 1.0

Iron binding site 3 out of 4 in 7tsl

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Iron binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:41.6
occ:1.00
 FE C:HEM501 0.0 41.6 1.0
ND C:HEM501 2.0 46.5 1.0
NC C:HEM501 2.1 51.3 1.0
NA C:HEM501 2.1 48.9 1.0
NB C:HEM501 2.1 46.4 1.0
SG C:CYS184 2.4 42.4 1.0
C4D C:HEM501 3.0 53.5 1.0
C1D C:HEM501 3.1 51.9 1.0
C1C C:HEM501 3.1 51.3 1.0
C4C C:HEM501 3.1 54.1 1.0
C1A C:HEM501 3.1 51.4 1.0
C1B C:HEM501 3.1 52.1 1.0
C4B C:HEM501 3.1 48.5 1.0
C4A C:HEM501 3.1 42.7 1.0
CB C:CYS184 3.4 46.7 1.0
CHA C:HEM501 3.4 42.4 1.0
CHD C:HEM501 3.4 50.3 1.0
CHC C:HEM501 3.5 48.8 1.0
CHB C:HEM501 3.5 43.5 1.0
C03 C:KMR503 4.1 50.0 1.0
C04 C:KMR503 4.1 44.7 1.0
CA C:CYS184 4.1 39.6 1.0
C3D C:HEM501 4.2 53.7 1.0
C2D C:HEM501 4.3 44.4 1.0
C2B C:HEM501 4.3 41.1 1.0
C3B C:HEM501 4.3 49.9 1.0
C2C C:HEM501 4.3 53.1 1.0
C3C C:HEM501 4.3 50.5 1.0
C2A C:HEM501 4.3 55.9 1.0
C3A C:HEM501 4.3 48.5 1.0
C02 C:KMR503 4.4 47.5 1.0
NE1 C:TRP178 4.5 51.4 1.0
C05 C:KMR503 4.5 48.2 1.0
C07 C:KMR503 4.5 45.2 1.0
N01 C:KMR503 4.7 58.3 1.0
C06 C:KMR503 4.8 61.2 1.0
C C:CYS184 4.9 40.5 1.0
N C:GLY186 4.9 41.3 1.0
N02 C:KMR503 5.0 39.4 1.0

Iron binding site 4 out of 4 in 7tsl

Go back to Iron Binding Sites List in 7tsl
Iron binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-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 4-Methyl-6-(3-(4-Methylpiperazin-1-Yl)Propyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:29.6
occ:1.00
 FE D:HEM501 0.0 29.6 1.0
ND D:HEM501 2.0 34.7 1.0
NA D:HEM501 2.1 29.3 1.0
NB D:HEM501 2.1 32.3 1.0
NC D:HEM501 2.1 27.6 1.0
SG D:CYS184 2.3 25.2 1.0
C4A D:HEM501 3.0 33.3 1.0
C1D D:HEM501 3.0 34.2 1.0
C4D D:HEM501 3.1 34.7 1.0
C1B D:HEM501 3.1 33.4 1.0
C1A D:HEM501 3.1 30.7 1.0
C4C D:HEM501 3.1 29.9 1.0
C1C D:HEM501 3.2 33.2 1.0
C4B D:HEM501 3.2 28.5 1.0
CB D:CYS184 3.3 34.6 1.0
CHB D:HEM501 3.4 35.9 1.0
CHD D:HEM501 3.4 30.7 1.0
CHA D:HEM501 3.5 29.8 1.0
CHC D:HEM501 3.5 29.9 1.0
CA D:CYS184 4.0 30.9 1.0
C04 D:KMR503 4.1 28.5 1.0
C03 D:KMR503 4.1 24.0 1.0
C2D D:HEM501 4.3 34.8 1.0
C3D D:HEM501 4.3 35.8 1.0
C3A D:HEM501 4.3 36.9 1.0
C2A D:HEM501 4.3 41.3 1.0
C2B D:HEM501 4.3 35.0 1.0
C3C D:HEM501 4.4 29.2 1.0
C05 D:KMR503 4.4 29.6 1.0
C3B D:HEM501 4.4 30.9 1.0
C2C D:HEM501 4.4 29.7 1.0
NE1 D:TRP178 4.4 32.1 1.0
C07 D:KMR503 4.4 25.3 1.0
C02 D:KMR503 4.5 28.0 1.0
C06 D:KMR503 4.7 40.4 1.0
N D:GLY186 4.8 35.4 1.0
N01 D:KMR503 4.8 32.6 1.0
C D:CYS184 4.8 26.6 1.0
N D:VAL185 5.0 30.3 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 02:28:25 2024

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