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Iron in PDB 6aux: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-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 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-4-Methylpyridin-2-Amine, PDB code: 6aux 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) 65.97 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.960, 110.695, 164.300, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 21

Other elements in 6aux:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-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 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-4-Methylpyridin-2-Amine (pdb code 6aux). 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 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-4-Methylpyridin-2-Amine, PDB code: 6aux:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6aux

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

b:32.1
occ:1.00
 FE A:HEM801 0.0 32.1 1.0
ND A:HEM801 2.0 29.6 1.0
NB A:HEM801 2.1 32.9 1.0
NC A:HEM801 2.1 28.8 1.0
NA A:HEM801 2.1 36.1 1.0
SG A:CYS415 2.3 30.6 1.0
C1D A:HEM801 3.0 36.2 1.0
C1B A:HEM801 3.0 34.5 1.0
C4A A:HEM801 3.1 38.7 1.0
C4D A:HEM801 3.1 33.7 1.0
C4B A:HEM801 3.1 37.5 1.0
C4C A:HEM801 3.1 31.6 1.0
C1C A:HEM801 3.1 29.7 1.0
C1A A:HEM801 3.2 31.4 1.0
CB A:CYS415 3.3 26.6 1.0
CHB A:HEM801 3.4 37.0 1.0
CHD A:HEM801 3.4 34.5 1.0
CHC A:HEM801 3.5 32.0 1.0
CHA A:HEM801 3.5 28.3 1.0
CA A:CYS415 4.1 29.1 1.0
C2D A:HEM801 4.2 31.2 1.0
C2B A:HEM801 4.3 31.9 1.0
C3D A:HEM801 4.3 34.1 1.0
C3B A:HEM801 4.3 38.8 1.0
C3C A:HEM801 4.3 29.8 1.0
C3A A:HEM801 4.3 39.5 1.0
C2C A:HEM801 4.3 32.4 1.0
NE1 A:TRP409 4.3 32.2 1.0
C03 A:W82803 4.3 41.3 1.0
C2A A:HEM801 4.4 43.3 1.0
C04 A:W82803 4.5 38.5 1.0
C07 A:W82803 4.8 28.9 1.0
N A:GLY417 4.8 30.5 1.0
C A:CYS415 4.8 26.4 1.0
C02 A:W82803 4.8 42.5 1.0
N A:VAL416 4.9 32.1 1.0
CD1 A:TRP409 5.0 30.1 1.0

Iron binding site 2 out of 2 in 6aux

Go back to Iron Binding Sites List in 6aux
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-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 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)-[1,1'-Biphenyl]-3-Yl) Ethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:31.7
occ:1.00
 FE B:HEM801 0.0 31.7 1.0
NB B:HEM801 2.0 30.9 1.0
ND B:HEM801 2.0 25.0 1.0
NC B:HEM801 2.1 28.4 1.0
NA B:HEM801 2.1 30.7 1.0
SG B:CYS415 2.4 28.3 1.0
C4B B:HEM801 3.0 38.9 1.0
C1D B:HEM801 3.0 30.2 1.0
C1B B:HEM801 3.1 35.4 1.0
C1C B:HEM801 3.1 26.7 1.0
C4D B:HEM801 3.1 29.3 1.0
C4C B:HEM801 3.1 28.0 1.0
C4A B:HEM801 3.1 32.6 1.0
C1A B:HEM801 3.1 38.6 1.0
CB B:CYS415 3.3 23.4 1.0
CHC B:HEM801 3.4 35.7 1.0
CHD B:HEM801 3.4 34.6 1.0
CHB B:HEM801 3.4 32.5 1.0
CHA B:HEM801 3.5 22.8 1.0
CA B:CYS415 4.1 21.8 1.0
C3B B:HEM801 4.2 38.7 1.0
C2B B:HEM801 4.3 40.0 1.0
C2D B:HEM801 4.3 31.4 1.0
C03 B:W82803 4.3 35.9 1.0
C3D B:HEM801 4.3 33.8 1.0
NE1 B:TRP409 4.3 27.1 1.0
C2C B:HEM801 4.3 27.8 1.0
C3C B:HEM801 4.3 28.4 1.0
C3A B:HEM801 4.3 35.1 1.0
C2A B:HEM801 4.3 45.5 1.0
C04 B:W82803 4.4 36.1 1.0
C07 B:W82803 4.6 43.2 1.0
C02 B:W82803 4.7 32.9 1.0
N B:GLY417 4.8 30.4 1.0
C B:CYS415 4.8 27.4 1.0
C05 B:W82803 4.9 40.3 1.0
F13 B:W82803 5.0 65.6 1.0
CD1 B:TRP409 5.0 31.1 1.0
N B:VAL416 5.0 24.9 1.0

Reference:

H.T.Do, H.Y.Wang, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with A Fluorobenzene Linker. J. Med. Chem. V. 60 9360 2017.
ISSN: ISSN 1520-4804
PubMed: 29091437
DOI: 10.1021/ACS.JMEDCHEM.7B01356
Page generated: Tue Aug 6 13:51:00 2024

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