Atomistry » Gadolinium » PDB 6pou-7tso » 7tsl
Atomistry »
  Gadolinium »
    PDB 6pou-7tso »
      7tsl »

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: Sat Aug 10 22:24:40 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy