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Iron in PDB 6ng4: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng4 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) 38.85 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.393, 121.629, 164.007, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 21.5

Other elements in 6ng4:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6ng4). 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/G357D Mutant Heme Domain in Complex with (R)-6-(3-Fluoro-5-(2-(Pyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng4:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6ng4

Go back to Iron Binding Sites List in 6ng4
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-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:36.2
occ:1.00
 FE A:HEM801 0.0 36.2 1.0
NB A:HEM801 2.0 31.6 1.0
ND A:HEM801 2.1 31.9 1.0
NA A:HEM801 2.1 39.2 1.0
NC A:HEM801 2.1 36.5 1.0
SG A:CYS420 2.4 35.0 1.0
C1B A:HEM801 3.0 38.0 1.0
C4B A:HEM801 3.1 38.0 1.0
C1D A:HEM801 3.1 38.2 1.0
C4A A:HEM801 3.1 33.9 1.0
C4C A:HEM801 3.1 30.2 1.0
C4D A:HEM801 3.1 36.6 1.0
C1A A:HEM801 3.1 32.9 1.0
C1C A:HEM801 3.1 31.0 1.0
CHB A:HEM801 3.4 38.3 1.0
CB A:CYS420 3.4 34.8 1.0
CHD A:HEM801 3.4 37.2 1.0
CHC A:HEM801 3.5 34.0 1.0
CHA A:HEM801 3.5 35.6 1.0
C04 A:KMA804 4.1 41.0 1.0
C03 A:KMA804 4.1 33.5 1.0
CA A:CYS420 4.2 35.0 1.0
C2B A:HEM801 4.2 36.6 1.0
C3B A:HEM801 4.3 37.2 1.0
C2D A:HEM801 4.3 29.4 1.0
C3A A:HEM801 4.3 40.5 1.0
C2A A:HEM801 4.3 37.0 1.0
C3D A:HEM801 4.3 34.8 1.0
C3C A:HEM801 4.3 30.2 1.0
C2C A:HEM801 4.3 30.4 1.0
C07 A:KMA804 4.4 33.7 1.0
NE1 A:TRP414 4.4 34.0 1.0
C05 A:KMA804 4.6 47.1 1.0
C02 A:KMA804 4.6 36.8 1.0
N A:GLY422 4.8 36.6 1.0
C A:CYS420 4.9 32.1 1.0
N A:VAL421 4.9 33.4 1.0
C06 A:KMA804 5.0 41.7 1.0

Iron binding site 2 out of 2 in 6ng4

Go back to Iron Binding Sites List in 6ng4
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (R)-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:38.1
occ:1.00
 FE B:HEM801 0.0 38.1 1.0
ND B:HEM801 2.1 33.4 1.0
NB B:HEM801 2.1 35.3 1.0
NA B:HEM801 2.1 45.8 1.0
NC B:HEM801 2.1 36.8 1.0
SG B:CYS420 2.3 38.3 1.0
C4D B:HEM801 3.1 45.5 1.0
C4B B:HEM801 3.1 46.4 1.0
C1A B:HEM801 3.1 44.3 1.0
C1D B:HEM801 3.1 43.1 1.0
C4A B:HEM801 3.1 36.6 1.0
C1C B:HEM801 3.1 37.3 1.0
C1B B:HEM801 3.1 41.7 1.0
C4C B:HEM801 3.1 33.2 1.0
CB B:CYS420 3.4 39.9 1.0
CHA B:HEM801 3.4 39.5 1.0
CHC B:HEM801 3.4 37.3 1.0
CHD B:HEM801 3.5 38.3 1.0
CHB B:HEM801 3.5 37.9 1.0
CA B:CYS420 4.1 35.8 1.0
C04 B:KMA803 4.2 40.8 1.0
C03 B:KMA803 4.2 37.7 1.0
C3D B:HEM801 4.3 38.5 1.0
C3B B:HEM801 4.3 37.9 1.0
C2A B:HEM801 4.3 44.6 1.0
C2B B:HEM801 4.3 41.5 1.0
C2D B:HEM801 4.3 36.4 1.0
C3A B:HEM801 4.3 47.6 1.0
NE1 B:TRP414 4.3 35.9 1.0
C07 B:KMA803 4.4 45.3 1.0
C2C B:HEM801 4.4 42.6 1.0
C3C B:HEM801 4.4 31.1 1.0
C05 B:KMA803 4.6 38.7 1.0
C02 B:KMA803 4.7 40.7 1.0
N B:GLY422 4.8 41.7 1.0
C B:CYS420 4.9 35.8 1.0
N B:VAL421 5.0 34.7 1.0
CD1 B:TRP414 5.0 38.0 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 7 03:04:19 2024

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