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Gadolinium 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
Iron (Fe) 4 atoms

Gadolinium Binding Sites:

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

Gadolinium binding site 1 out of 4 in 7tsl

Go back to Gadolinium Binding Sites List in 7tsl
Gadolinium 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 Gadolinium with other atoms in the Gd 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:Gd510

b:123.3
occ:0.85
 O4 A:BTB504 2.7 79.7 1.0
O3 A:BTB504 2.7 43.4 1.0
O A:HOH655 2.7 79.0 1.0
O A:HOH716 2.8 74.6 1.0
O6 A:BTB504 2.8 90.0 1.0
O8 A:BTB504 2.8 82.7 1.0
O A:HOH625 2.8 69.0 1.0
O A:HOH731 2.8 88.6 1.0
N A:BTB504 2.8 77.3 1.0
C3 A:BTB504 3.1 55.2 1.0
C2 A:BTB504 3.1 73.4 1.0
C4 A:BTB504 3.2 74.0 1.0
C5 A:BTB504 3.5 78.8 1.0
C6 A:BTB504 3.6 83.7 1.0
C8 A:BTB504 3.9 77.2 1.0
C7 A:BTB504 4.0 76.3 1.0
OD2 A:ASP384 4.2 73.0 1.0
C1 A:BTB504 4.6 69.7 1.0
OD1 A:ASP384 4.7 68.5 1.0
CG A:ASP384 4.9 67.3 1.0

Gadolinium binding site 2 out of 4 in 7tsl

Go back to Gadolinium Binding Sites List in 7tsl
Gadolinium 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 Gadolinium with other atoms in the Gd 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:Gd508

b:44.3
occ:1.00
 O3 B:BTB504 2.4 34.7 1.0
O B:THR319 2.5 47.8 1.0
O8 B:BTB504 2.6 44.5 1.0
N B:BTB504 2.6 49.1 1.0
O4 B:BTB504 2.6 62.2 1.0
O C:HOH601 2.7 57.4 1.0
O B:HOH774 2.7 67.3 1.0
OE1 B:GLU321 2.7 58.1 1.0
O6 B:BTB504 3.0 53.6 1.0
C8 B:BTB504 3.1 42.0 1.0
C6 B:BTB504 3.1 47.5 1.0
C3 B:BTB504 3.2 54.9 1.0
C2 B:BTB504 3.2 56.5 1.0
C7 B:BTB504 3.3 48.0 1.0
C5 B:BTB504 3.4 52.3 1.0
C4 B:BTB504 3.5 63.4 1.0
CD B:GLU321 3.7 54.5 1.0
C B:THR319 3.7 59.9 1.0
OE2 B:GLU321 3.9 55.5 1.0
CA B:THR319 4.5 51.7 1.0
N B:GLU321 4.6 47.7 1.0
OD2 C:ASP378 4.6 54.0 1.0
OD1 C:ASP378 4.6 60.3 1.0
CB B:THR319 4.6 39.5 1.0
CA B:LEU320 4.7 44.6 1.0
N B:LEU320 4.7 56.3 1.0
C1 B:BTB504 4.7 68.7 1.0
O B:HOH666 4.8 47.9 1.0

Gadolinium binding site 3 out of 4 in 7tsl

Go back to Gadolinium Binding Sites List in 7tsl
Gadolinium 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 Gadolinium with other atoms in the Gd 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:Gd510

b:72.7
occ:0.58
 O3 C:BTB504 2.4 26.7 1.0
O4 C:BTB504 2.6 56.9 1.0
O C:HOH627 2.7 68.5 1.0
O6 C:BTB504 2.7 87.2 1.0
O C:HOH748 2.8 87.2 1.0
O8 C:BTB504 2.8 71.9 1.0
N C:BTB504 2.9 78.2 1.0
C8 C:BTB504 3.2 72.5 1.0
C3 C:BTB504 3.3 48.5 1.0
C2 C:BTB504 3.3 67.9 1.0
C4 C:BTB504 3.5 68.3 1.0
C7 C:BTB504 3.6 77.2 1.0
C6 C:BTB504 3.6 79.8 1.0
C5 C:BTB504 3.8 74.0 1.0
OD2 C:ASP384 4.1 88.8 1.0
OD2 B:ASP378 4.6 86.1 1.0
OD1 B:ASP378 4.6 82.7 1.0
C1 C:BTB504 4.8 69.7 1.0
OD1 C:ASP384 4.9 86.7 1.0
CG C:ASP384 4.9 71.9 1.0

Gadolinium binding site 4 out of 4 in 7tsl

Go back to Gadolinium Binding Sites List in 7tsl
Gadolinium 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 Gadolinium with other atoms in the Gd 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:Gd507

b:49.2
occ:1.00
 O3 D:BTB504 2.5 39.5 1.0
O D:THR319 2.5 34.3 1.0
O D:HOH798 2.7 54.7 1.0
OE1 D:GLU321 2.7 76.4 1.0
O4 D:BTB504 2.7 63.2 1.0
O6 D:BTB504 2.7 46.0 1.0
O8 D:BTB504 2.8 67.9 1.0
C6 D:BTB504 2.8 47.4 1.0
N D:BTB504 2.8 66.7 1.0
OE2 D:GLU321 3.1 81.2 1.0
CD D:GLU321 3.3 65.1 1.0
C5 D:BTB504 3.4 58.2 1.0
C8 D:BTB504 3.5 58.0 1.0
C3 D:BTB504 3.5 59.4 1.0
C2 D:BTB504 3.5 73.2 1.0
C D:THR319 3.7 57.7 1.0
C7 D:BTB504 3.7 61.5 1.0
C4 D:BTB504 3.7 67.2 1.0
CA D:THR319 4.4 49.4 1.0
CB D:THR319 4.6 54.6 1.0
N D:LEU320 4.6 41.5 1.0
CA D:LEU320 4.7 45.8 1.0
O D:HOH716 4.7 49.8 1.0
N D:GLU321 4.7 49.7 1.0
CG D:GLU321 4.8 51.5 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 8 08:44:49 2025

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