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

Iron in PDB 6ngz: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1-Methylpyrrolidin-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-(2,3-Difluoro-5-(2-(1-Methylpyrrolidin-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-(2,3-Difluoro-5-(2-(1-Methylpyrrolidin-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-(2,3-Difluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngz 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) 48.88 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.620, 110.510, 163.500, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 24.4

Other elements in 6ngz:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 4 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-(2,3-Difluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6ngz). 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-(2,3-Difluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngz:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6ngz

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

b:40.8
occ:1.00
 FE A:HEM801 0.0 40.8 1.0
ND A:HEM801 2.0 27.7 1.0
NB A:HEM801 2.1 35.1 1.0
NC A:HEM801 2.1 29.9 1.0
NA A:HEM801 2.2 38.7 1.0
SG A:CYS415 2.3 33.6 1.0
C1D A:HEM801 3.1 35.0 1.0
C4B A:HEM801 3.1 40.7 1.0
C4D A:HEM801 3.1 35.6 1.0
C1C A:HEM801 3.1 23.9 1.0
C4C A:HEM801 3.1 27.2 1.0
C1B A:HEM801 3.1 36.2 1.0
C4A A:HEM801 3.2 37.0 1.0
C1A A:HEM801 3.2 34.5 1.0
CB A:CYS415 3.2 35.6 1.0
CHC A:HEM801 3.4 31.1 1.0
CHD A:HEM801 3.4 32.4 1.0
CHB A:HEM801 3.5 35.1 1.0
CHA A:HEM801 3.5 34.6 1.0
CA A:CYS415 4.0 25.3 1.0
F12 A:KPJ803 4.2 0.9 1.0
C2D A:HEM801 4.3 33.2 1.0
C3D A:HEM801 4.3 34.6 1.0
C3B A:HEM801 4.3 39.7 1.0
C2B A:HEM801 4.3 31.8 1.0
C3C A:HEM801 4.3 38.9 1.0
C2C A:HEM801 4.3 42.4 1.0
C3A A:HEM801 4.4 39.1 1.0
NE1 A:TRP409 4.4 34.1 1.0
C2A A:HEM801 4.4 45.5 1.0
C03 A:KPJ803 4.4 38.7 1.0
C04 A:KPJ803 4.5 38.7 1.0
C A:CYS415 4.7 30.1 1.0
C02 A:KPJ803 4.7 38.8 1.0
C05 A:KPJ803 4.8 42.3 1.0
N A:GLY417 4.8 33.5 1.0
N A:VAL416 4.8 38.1 1.0
C07 A:KPJ803 4.8 33.0 1.0

Iron binding site 2 out of 2 in 6ngz

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

b:32.8
occ:1.00
 FE B:HEM801 0.0 32.8 1.0
ND B:HEM801 2.0 23.9 1.0
NC B:HEM801 2.0 36.1 1.0
NB B:HEM801 2.1 28.0 1.0
NA B:HEM801 2.1 30.1 1.0
SG B:CYS415 2.3 34.6 1.0
C1D B:HEM801 3.0 28.2 1.0
C4C B:HEM801 3.0 31.6 1.0
C1C B:HEM801 3.1 33.5 1.0
C4D B:HEM801 3.1 33.2 1.0
C4B B:HEM801 3.1 40.4 1.0
C1B B:HEM801 3.1 39.3 1.0
C1A B:HEM801 3.1 36.4 1.0
C4A B:HEM801 3.1 27.6 1.0
CB B:CYS415 3.3 25.1 1.0
CHD B:HEM801 3.3 34.2 1.0
CHC B:HEM801 3.4 29.0 1.0
CHA B:HEM801 3.5 29.9 1.0
CHB B:HEM801 3.5 24.9 1.0
CA B:CYS415 4.1 27.8 1.0
C2D B:HEM801 4.2 31.5 1.0
C3C B:HEM801 4.2 29.6 1.0
C3D B:HEM801 4.2 39.4 1.0
C2C B:HEM801 4.3 29.0 1.0
C3B B:HEM801 4.3 38.9 1.0
C04 B:KPJ803 4.3 34.4 1.0
C2B B:HEM801 4.3 38.7 1.0
NE1 B:TRP409 4.3 23.8 1.0
C3A B:HEM801 4.4 35.9 1.0
C2A B:HEM801 4.4 47.1 1.0
C03 B:KPJ803 4.4 39.3 1.0
F12 B:KPJ803 4.4 1.0 1.0
C05 B:KPJ803 4.6 47.4 1.0
N B:GLY417 4.7 37.6 1.0
C07 B:KPJ803 4.7 41.2 1.0
C02 B:KPJ803 4.7 33.8 1.0
C B:CYS415 4.8 29.6 1.0
C06 B:KPJ803 4.9 51.5 1.0
N01 B:KPJ803 4.9 35.1 1.0
N B:VAL416 4.9 32.1 1.0
CD1 B:TRP409 5.0 34.3 1.0
CA B:GLY417 5.0 36.9 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 10:23:31 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