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Iron in PDB 6nhb: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-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 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine, PDB code: 6nhb 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) 49.23 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.024, 122.945, 164.407, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 24.6

Other elements in 6nhb:

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

Iron binding site 1 out of 2 in 6nhb

Go back to Iron Binding Sites List in 6nhb
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-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 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:43.4
occ:1.00
 FE A:HEM801 0.0 43.4 1.0
NB A:HEM801 2.0 40.9 1.0
NA A:HEM801 2.0 35.4 1.0
ND A:HEM801 2.1 40.8 1.0
NC A:HEM801 2.1 39.7 1.0
SG A:CYS420 2.3 43.3 1.0
C4B A:HEM801 3.0 44.9 1.0
C1B A:HEM801 3.0 52.6 1.0
C1C A:HEM801 3.0 36.3 1.0
C1A A:HEM801 3.1 42.2 1.0
C4A A:HEM801 3.1 43.1 1.0
C4D A:HEM801 3.1 44.3 1.0
C1D A:HEM801 3.1 46.7 1.0
C4C A:HEM801 3.1 42.9 1.0
CB A:CYS420 3.4 43.5 1.0
CHC A:HEM801 3.4 39.6 1.0
CHB A:HEM801 3.4 50.6 1.0
CHA A:HEM801 3.4 41.7 1.0
CHD A:HEM801 3.5 41.5 1.0
CA A:CYS420 4.1 41.9 1.0
C04 A:KNS803 4.1 62.6 1.0
C3B A:HEM801 4.2 50.1 1.0
C2B A:HEM801 4.2 47.4 1.0
C03 A:KNS803 4.3 53.0 1.0
C2A A:HEM801 4.3 48.0 1.0
NE1 A:TRP414 4.3 33.8 1.0
C2C A:HEM801 4.3 36.7 1.0
C3A A:HEM801 4.3 46.5 1.0
C3D A:HEM801 4.3 47.1 1.0
C2D A:HEM801 4.3 41.1 1.0
C3C A:HEM801 4.3 41.0 1.0
C07 A:KNS803 4.4 64.9 1.0
C05 A:KNS803 4.4 70.9 1.0
C02 A:KNS803 4.7 45.5 1.0
N A:GLY422 4.8 44.5 1.0
C06 A:KNS803 4.8 67.9 1.0
C A:CYS420 4.9 33.8 1.0
CD1 A:TRP414 4.9 33.7 1.0
N01 A:KNS803 4.9 54.0 1.0

Iron binding site 2 out of 2 in 6nhb

Go back to Iron Binding Sites List in 6nhb
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-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 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe802

b:41.5
occ:1.00
 FE B:HEM802 0.0 41.5 1.0
NC B:HEM802 2.0 41.3 1.0
NA B:HEM802 2.0 49.7 1.0
ND B:HEM802 2.1 32.8 1.0
NB B:HEM802 2.1 42.5 1.0
SG B:CYS420 2.4 46.4 1.0
C1A B:HEM802 3.0 40.5 1.0
C1C B:HEM802 3.0 39.0 1.0
C4D B:HEM802 3.1 42.4 1.0
C1D B:HEM802 3.1 40.3 1.0
C4C B:HEM802 3.1 39.2 1.0
C4B B:HEM802 3.1 48.9 1.0
C4A B:HEM802 3.1 43.7 1.0
C1B B:HEM802 3.2 49.9 1.0
CB B:CYS420 3.3 39.3 1.0
CHA B:HEM802 3.4 41.6 1.0
CHC B:HEM802 3.4 42.0 1.0
CHD B:HEM802 3.5 36.4 1.0
CHB B:HEM802 3.5 46.7 1.0
C04 B:KNS804 4.1 60.7 1.0
CA B:CYS420 4.1 42.3 1.0
C2A B:HEM802 4.3 42.2 1.0
C03 B:KNS804 4.3 50.3 1.0
NE1 B:TRP414 4.3 40.8 1.0
C2C B:HEM802 4.3 39.9 1.0
C2D B:HEM802 4.3 35.8 1.0
C3D B:HEM802 4.3 43.0 1.0
C3A B:HEM802 4.3 49.1 1.0
C3C B:HEM802 4.3 40.2 1.0
C3B B:HEM802 4.3 51.6 1.0
C07 B:KNS804 4.3 71.0 1.0
C2B B:HEM802 4.3 53.6 1.0
C05 B:KNS804 4.4 57.1 1.0
C02 B:KNS804 4.7 44.2 1.0
N B:GLY422 4.7 45.1 1.0
C B:CYS420 4.8 40.1 1.0
C06 B:KNS804 4.9 55.1 1.0
N B:VAL421 4.9 46.8 1.0
CD1 B:TRP414 5.0 34.7 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 10:25:30 2025

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