Atomistry » Gadolinium » PDB 7tsp-9cw2 » 8fgn
Atomistry »
  Gadolinium »
    PDB 7tsp-9cw2 »
      8fgn »

Gadolinium in PDB 8fgn: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) Pyridin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) Pyridin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) 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 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) Pyridin-2-Amine, PDB code: 8fgn 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) 75.79 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.33, 151.58, 107.85, 90, 91.09, 90
R / Rfree (%) 18.6 / 23.6

Other elements in 8fgn:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) Pyridin-2-Amine also contains other interesting chemical elements:

Iron (Fe) 4 atoms
Chlorine (Cl) 4 atoms
Zinc (Zn) 2 atoms
Fluorine (F) 8 atoms

Gadolinium Binding Sites:

The binding sites of Gadolinium atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) Pyridin-2-Amine (pdb code 8fgn). 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 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) Pyridin-2-Amine, PDB code: 8fgn:
Jump to Gadolinium binding site number: 1; 2; 3; 4;

Gadolinium binding site 1 out of 4 in 8fgn

Go back to Gadolinium Binding Sites List in 8fgn
Gadolinium binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) 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 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Gd510

b:86.4
occ:1.00
 O6 A:BTB504 2.7 92.3 1.0
O A:HOH615 2.7 55.1 1.0
O4 A:BTB504 2.8 104.5 1.0
O3 A:BTB504 2.8 49.4 1.0
O A:HOH681 2.8 66.9 1.0
N A:BTB504 2.9 83.9 1.0
C4 A:BTB504 3.0 94.0 1.0
O8 A:BTB504 3.1 79.8 1.0
C2 A:BTB504 3.2 83.1 1.0
C3 A:BTB504 3.4 63.3 1.0
C7 A:BTB504 3.7 80.8 1.0
C6 A:BTB504 3.8 85.8 1.0
C5 A:BTB504 3.8 80.7 1.0
C8 A:BTB504 4.0 76.6 1.0
OD1 A:ASP384 4.5 70.9 1.0
OD2 A:ASP384 4.6 76.0 1.0
C1 A:BTB504 4.7 81.7 1.0
CG A:ASP384 5.0 65.0 1.0

Gadolinium binding site 2 out of 4 in 8fgn

Go back to Gadolinium Binding Sites List in 8fgn
Gadolinium binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) 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 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd507

b:44.4
occ:1.00
 O4 B:BTB504 2.6 57.5 1.0
O B:HOH670 2.6 52.4 1.0
O B:THR319 2.6 51.7 1.0
N B:BTB504 2.7 43.4 1.0
O3 B:BTB504 2.7 63.9 1.0
OE1 B:GLU321 2.7 55.5 1.0
O8 B:BTB504 2.7 54.3 1.0
O C:HOH633 2.7 51.6 1.0
O6 B:BTB504 2.8 46.9 1.0
C6 B:BTB504 2.9 35.0 1.0
C5 B:BTB504 3.3 31.9 1.0
C8 B:BTB504 3.3 50.4 1.0
C2 B:BTB504 3.3 65.7 1.0
C3 B:BTB504 3.4 67.0 1.0
C7 B:BTB504 3.5 42.1 1.0
C4 B:BTB504 3.6 61.5 1.0
C B:THR319 3.6 44.1 1.0
CD B:GLU321 3.6 58.0 1.0
OE2 B:GLU321 3.8 59.6 1.0
CA B:THR319 4.4 39.5 1.0
OD1 C:ASP378 4.4 51.2 1.0
N B:LEU320 4.5 50.6 1.0
OD2 C:ASP378 4.5 49.2 1.0
CA B:LEU320 4.6 38.4 1.0
CB B:THR319 4.6 35.3 1.0
N B:GLU321 4.7 44.8 1.0
C1 B:BTB504 4.8 72.0 1.0
CG C:ASP378 4.9 50.3 1.0

Gadolinium binding site 3 out of 4 in 8fgn

Go back to Gadolinium Binding Sites List in 8fgn
Gadolinium binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) 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 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Gd510

b:80.8
occ:1.00
 O3 C:BTB504 2.6 29.3 1.0
O4 C:BTB504 2.7 68.7 1.0
O C:HOH671 2.8 61.5 1.0
O8 C:BTB504 2.8 54.5 1.0
O C:HOH711 2.8 63.5 1.0
O C:HOH702 2.9 55.2 1.0
N C:BTB504 2.9 69.8 1.0
O6 C:BTB504 3.1 71.8 1.0
C2 C:BTB504 3.3 70.7 1.0
O C:HOH709 3.4 63.9 1.0
C6 C:BTB504 3.4 69.4 1.0
C3 C:BTB504 3.4 43.7 1.0
C4 C:BTB504 3.5 77.4 1.0
C5 C:BTB504 3.8 63.1 1.0
C8 C:BTB504 3.8 56.1 1.0
C7 C:BTB504 3.8 64.3 1.0
OD1 C:ASP384 4.3 72.9 1.0
OD2 C:ASP384 4.5 74.8 1.0
C1 C:BTB504 4.9 73.9 1.0
CG C:ASP384 4.9 60.5 1.0

Gadolinium binding site 4 out of 4 in 8fgn

Go back to Gadolinium Binding Sites List in 8fgn
Gadolinium binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) 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 6-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl) Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Gd507

b:45.4
occ:1.00
 O D:THR319 2.6 30.6 1.0
O D:HOH686 2.6 60.8 1.0
OE1 D:GLU321 2.6 58.0 1.0
O4 D:BTB504 2.6 53.0 1.0
N D:BTB504 2.7 69.8 1.0
O3 D:BTB504 2.7 80.3 1.0
C4 D:BTB504 2.9 67.3 1.0
O6 D:BTB504 3.0 43.5 1.0
O8 D:BTB504 3.0 63.2 1.0
C2 D:BTB504 3.1 81.0 1.0
C5 D:BTB504 3.2 47.2 1.0
C3 D:BTB504 3.4 85.6 1.0
CD D:GLU321 3.5 51.1 1.0
C6 D:BTB504 3.6 50.5 1.0
OE2 D:GLU321 3.6 56.9 1.0
C D:THR319 3.7 55.4 1.0
C8 D:BTB504 3.8 63.2 1.0
C7 D:BTB504 3.8 66.3 1.0
CA D:THR319 4.4 45.7 1.0
N D:GLU321 4.6 34.7 1.0
CB D:THR319 4.6 44.9 1.0
C1 D:BTB504 4.6 84.3 1.0
CA D:LEU320 4.7 40.5 1.0
N D:LEU320 4.7 56.3 1.0
CG D:GLU321 4.9 39.5 1.0

Reference:

D.Vasu, H.T.Do, H.Li, C.D.Hardy, A.Awasthi, T.L.Poulos, R.B.Silverman. Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem. V. 66 9934 2023.
ISSN: ISSN 0022-2623
PubMed: 37433128
DOI: 10.1021/ACS.JMEDCHEM.3C00782
Page generated: Fri Aug 8 08:46:54 2025

Last articles

Na in 3RBV
Na in 3RAC
Na in 3R9B
Na in 3R9C
Na in 3RA3
Na in 3R46
Na in 3R3K
Na in 3R57
Na in 3R3G
Na in 3R4T
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy