Atomistry » Iron » PDB 6ngi-6nlk » 6ngn
Atomistry »
  Iron »
    PDB 6ngi-6nlk »
      6ngn »

Iron in PDB 6ngn: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngn 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) 49.36 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.212, 111.859, 165.019, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 24.1

Other elements in 6ngn:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine (pdb code 6ngn). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6ngn:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6ngn

Go back to Iron Binding Sites List in 6ngn
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:48.1
occ:1.00
 FE A:HEM801 0.0 48.1 1.0
ND A:HEM801 2.0 40.9 1.0
NC A:HEM801 2.1 44.2 1.0
NB A:HEM801 2.1 48.6 1.0
NA A:HEM801 2.1 43.5 1.0
SG A:CYS415 2.3 47.9 1.0
C1D A:HEM801 3.0 52.3 1.0
C4C A:HEM801 3.1 38.0 1.0
C4D A:HEM801 3.1 48.6 1.0
C1B A:HEM801 3.1 50.5 1.0
C1C A:HEM801 3.1 40.0 1.0
C4A A:HEM801 3.1 50.1 1.0
C4B A:HEM801 3.1 50.9 1.0
C1A A:HEM801 3.2 45.7 1.0
CB A:CYS415 3.3 47.3 1.0
CHD A:HEM801 3.4 53.0 1.0
CHB A:HEM801 3.4 49.6 1.0
CHC A:HEM801 3.5 42.1 1.0
CHA A:HEM801 3.5 41.2 1.0
CA A:CYS415 4.1 46.2 1.0
C2D A:HEM801 4.3 49.8 1.0
C3D A:HEM801 4.3 53.0 1.0
C2B A:HEM801 4.3 51.1 1.0
C3C A:HEM801 4.3 45.7 1.0
C3B A:HEM801 4.3 51.3 1.0
C2C A:HEM801 4.3 48.7 1.0
C3A A:HEM801 4.4 50.0 1.0
C2A A:HEM801 4.4 58.0 1.0
C03 A:KL4803 4.5 47.3 1.0
C04 A:KL4803 4.5 52.3 1.0
NE1 A:TRP409 4.5 50.0 1.0
N A:GLY417 4.8 47.1 1.0
C02 A:KL4803 4.8 52.1 1.0
C A:CYS415 4.8 41.5 1.0
N A:VAL416 4.9 48.8 1.0
C05 A:KL4803 4.9 55.4 1.0
C07 A:KL4803 4.9 46.2 1.0

Iron binding site 2 out of 2 in 6ngn

Go back to Iron Binding Sites List in 6ngn
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl)Ethyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:45.6
occ:1.00
 FE B:HEM801 0.0 45.6 1.0
NC B:HEM801 2.0 52.6 1.0
ND B:HEM801 2.1 39.5 1.0
NB B:HEM801 2.1 48.2 1.0
NA B:HEM801 2.2 47.6 1.0
SG B:CYS415 2.4 39.9 1.0
C1D B:HEM801 3.0 40.0 1.0
C4C B:HEM801 3.0 52.3 1.0
C4B B:HEM801 3.0 54.9 1.0
C1C B:HEM801 3.0 47.1 1.0
C4D B:HEM801 3.1 45.9 1.0
C1B B:HEM801 3.1 54.4 1.0
C1A B:HEM801 3.2 53.7 1.0
C4A B:HEM801 3.2 46.8 1.0
CHD B:HEM801 3.4 52.4 1.0
CHC B:HEM801 3.4 53.3 1.0
CB B:CYS415 3.4 35.5 1.0
CHA B:HEM801 3.5 47.6 1.0
CHB B:HEM801 3.5 42.9 1.0
CA B:CYS415 4.1 31.5 1.0
C2D B:HEM801 4.2 49.5 1.0
C3C B:HEM801 4.3 42.7 1.0
C3B B:HEM801 4.3 51.9 1.0
C2C B:HEM801 4.3 43.0 1.0
C3D B:HEM801 4.3 50.0 1.0
C2B B:HEM801 4.3 53.4 1.0
C04 B:KL4803 4.3 54.3 1.0
C03 B:KL4803 4.3 52.9 1.0
C3A B:HEM801 4.4 58.9 1.0
C2A B:HEM801 4.4 61.5 1.0
NE1 B:TRP409 4.5 35.9 1.0
C07 B:KL4803 4.6 55.4 1.0
C05 B:KL4803 4.8 60.5 1.0
C02 B:KL4803 4.8 49.9 1.0
N B:GLY417 4.8 50.9 1.0
C B:CYS415 4.9 38.5 1.0

Reference:

H.T.Do, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032
Page generated: Wed Aug 6 10:22:12 2025

Last articles

K in 1JFV
K in 1JF8
K in 1JDR
K in 1JCI
K in 1JBS
K in 1JBT
K in 1J95
K in 1JBR
K in 1J5Y
K in 1IS8
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy