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Iron in PDB 6av5: Structure of Human Neuronal Nitric Oxide Synthase R354A/G356D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G356D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G356D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G356D Mutant Heme Domain in Complex with 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)- [1,1'-Biphenyl]-3-Yl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 6av5 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) 38.95 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.530, 122.300, 164.360, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 21.9

Other elements in 6av5:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G356D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G356D Mutant Heme Domain in Complex with 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)- [1,1'-Biphenyl]-3-Yl)Ethyl)-4-Methylpyridin-2-Amine (pdb code 6av5). 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 Human Neuronal Nitric Oxide Synthase R354A/G356D Mutant Heme Domain in Complex with 6-(2-(5-Fluoro-3'-((Methylamino)Methyl)- [1,1'-Biphenyl]-3-Yl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 6av5:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6av5

Go back to Iron Binding Sites List in 6av5
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G356D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G356D Mutant 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:26.7
occ:1.00
 FE A:HEM801 0.0 26.7 1.0
NB A:HEM801 2.0 19.7 1.0
NA A:HEM801 2.0 26.8 1.0
ND A:HEM801 2.1 24.6 1.0
NC A:HEM801 2.1 27.9 1.0
SG A:CYS420 2.4 25.7 1.0
C4B A:HEM801 3.0 27.8 1.0
C1B A:HEM801 3.0 28.5 1.0
C4A A:HEM801 3.1 28.6 1.0
C1A A:HEM801 3.1 23.9 1.0
C4D A:HEM801 3.1 27.2 1.0
C1C A:HEM801 3.1 28.6 1.0
C1D A:HEM801 3.1 25.3 1.0
C4C A:HEM801 3.1 19.8 1.0
CB A:CYS420 3.4 21.9 1.0
CHB A:HEM801 3.4 26.1 1.0
CHC A:HEM801 3.4 26.7 1.0
CHA A:HEM801 3.4 24.7 1.0
CHD A:HEM801 3.5 26.2 1.0
C03 A:W82803 4.1 25.7 1.0
CA A:CYS420 4.1 21.8 1.0
C04 A:W82803 4.1 24.9 1.0
C2B A:HEM801 4.2 26.9 1.0
C3B A:HEM801 4.2 25.2 1.0
C3A A:HEM801 4.3 28.5 1.0
C2A A:HEM801 4.3 32.2 1.0
C3D A:HEM801 4.3 23.2 1.0
C2D A:HEM801 4.3 26.7 1.0
C2C A:HEM801 4.3 26.4 1.0
C3C A:HEM801 4.3 24.2 1.0
C07 A:W82803 4.3 22.6 1.0
NE1 A:TRP414 4.3 23.4 1.0
C02 A:W82803 4.6 28.2 1.0
C05 A:W82803 4.7 29.0 1.0
N A:GLY422 4.7 23.8 1.0
C A:CYS420 4.9 24.6 1.0
N A:VAL421 5.0 23.5 1.0

Iron binding site 2 out of 2 in 6av5

Go back to Iron Binding Sites List in 6av5
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G356D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G356D Mutant 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:Fe802

b:27.9
occ:1.00
 FE B:HEM802 0.0 27.9 1.0
ND B:HEM802 2.0 29.2 1.0
NC B:HEM802 2.1 24.5 1.0
NA B:HEM802 2.1 33.7 1.0
NB B:HEM802 2.1 29.5 1.0
SG B:CYS420 2.4 26.1 1.0
C4D B:HEM802 3.0 31.6 1.0
C1D B:HEM802 3.1 28.4 1.0
C1C B:HEM802 3.1 29.9 1.0
C1A B:HEM802 3.1 35.6 1.0
C4C B:HEM802 3.1 23.9 1.0
C4B B:HEM802 3.1 31.9 1.0
C1B B:HEM802 3.1 31.1 1.0
C4A B:HEM802 3.1 28.5 1.0
CB B:CYS420 3.3 23.6 1.0
CHA B:HEM802 3.4 30.7 1.0
CHC B:HEM802 3.4 30.2 1.0
CHD B:HEM802 3.4 29.2 1.0
CHB B:HEM802 3.5 33.9 1.0
CA B:CYS420 4.1 22.7 1.0
C03 B:W82804 4.2 27.9 1.0
C04 B:W82804 4.2 30.4 1.0
C3D B:HEM802 4.2 27.3 1.0
C2D B:HEM802 4.3 28.1 1.0
C2C B:HEM802 4.3 33.8 1.0
C2A B:HEM802 4.3 36.0 1.0
C3C B:HEM802 4.3 25.4 1.0
C3B B:HEM802 4.3 29.4 1.0
C2B B:HEM802 4.3 31.2 1.0
C3A B:HEM802 4.3 35.2 1.0
NE1 B:TRP414 4.3 25.4 1.0
C07 B:W82804 4.4 28.5 1.0
C02 B:W82804 4.7 27.8 1.0
C05 B:W82804 4.7 32.6 1.0
N B:GLY422 4.8 26.4 1.0
C B:CYS420 4.8 27.8 1.0
N B:VAL421 4.9 25.3 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 13:53:17 2024

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