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Iron in PDB 6ng2: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5- Fluorophenethyl)-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-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5- Fluorophenethyl)-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-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng2 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) 37.82 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.390, 122.160, 163.980, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 21.8

Other elements in 6ng2:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5- Fluorophenethyl)-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 6-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 6ng2). 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-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ng2:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6ng2

Go back to Iron Binding Sites List in 6ng2
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-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5- Fluorophenethyl)-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-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:32.2
occ:1.00
 FE A:HEM801 0.0 32.2 1.0
NB A:HEM801 2.0 28.4 1.0
ND A:HEM801 2.0 26.3 1.0
NC A:HEM801 2.1 27.2 1.0
NA A:HEM801 2.1 34.5 1.0
SG A:CYS420 2.4 33.2 1.0
C1B A:HEM801 3.0 35.3 1.0
C4B A:HEM801 3.0 32.9 1.0
C1D A:HEM801 3.0 32.3 1.0
C4C A:HEM801 3.1 28.8 1.0
C4D A:HEM801 3.1 24.6 1.0
C1C A:HEM801 3.1 31.1 1.0
C4A A:HEM801 3.1 33.1 1.0
C1A A:HEM801 3.1 32.1 1.0
CHD A:HEM801 3.4 30.9 1.0
CB A:CYS420 3.4 27.4 1.0
CHB A:HEM801 3.4 37.9 1.0
CHC A:HEM801 3.4 25.5 1.0
CHA A:HEM801 3.5 26.1 1.0
C03 A:KM7803 4.0 31.5 1.0
C04 A:KM7803 4.0 29.5 1.0
CA A:CYS420 4.1 28.5 1.0
C2B A:HEM801 4.2 35.6 1.0
C07 A:KM7803 4.2 32.3 1.0
C3B A:HEM801 4.2 32.2 1.0
C2D A:HEM801 4.3 29.3 1.0
C3D A:HEM801 4.3 29.5 1.0
C3C A:HEM801 4.3 27.9 1.0
C2C A:HEM801 4.3 27.6 1.0
C2A A:HEM801 4.3 35.4 1.0
C3A A:HEM801 4.3 34.1 1.0
NE1 A:TRP414 4.3 28.1 1.0
C02 A:KM7803 4.5 32.5 1.0
C05 A:KM7803 4.5 35.4 1.0
N A:GLY422 4.7 34.8 1.0
C A:CYS420 4.9 31.7 1.0
N A:VAL421 5.0 29.7 1.0
N01 A:KM7803 5.0 31.8 1.0
C06 A:KM7803 5.0 43.3 1.0

Iron binding site 2 out of 2 in 6ng2

Go back to Iron Binding Sites List in 6ng2
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-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5- Fluorophenethyl)-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-(3-(3-(Dimethylamino)Prop-1-Yn-1-Yl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe802

b:34.1
occ:1.00
 FE B:HEM802 0.0 34.1 1.0
ND B:HEM802 2.1 35.1 1.0
NA B:HEM802 2.1 35.6 1.0
NB B:HEM802 2.1 38.5 1.0
NC B:HEM802 2.1 26.1 1.0
SG B:CYS420 2.4 33.6 1.0
C4D B:HEM802 3.0 39.1 1.0
C1A B:HEM802 3.1 37.8 1.0
C1D B:HEM802 3.1 37.1 1.0
C4B B:HEM802 3.1 40.7 1.0
C4A B:HEM802 3.1 36.5 1.0
C1C B:HEM802 3.1 36.4 1.0
C1B B:HEM802 3.1 35.4 1.0
C4C B:HEM802 3.1 25.6 1.0
CB B:CYS420 3.3 30.7 1.0
CHA B:HEM802 3.4 39.3 1.0
CHC B:HEM802 3.4 34.3 1.0
CHD B:HEM802 3.5 32.1 1.0
CHB B:HEM802 3.5 36.1 1.0
CA B:CYS420 4.1 32.3 1.0
C04 B:KM7804 4.1 35.1 1.0
C03 B:KM7804 4.2 33.0 1.0
C07 B:KM7804 4.2 35.1 1.0
C3D B:HEM802 4.3 38.9 1.0
C2D B:HEM802 4.3 31.3 1.0
C2A B:HEM802 4.3 37.1 1.0
C3A B:HEM802 4.3 39.2 1.0
C3B B:HEM802 4.3 37.3 1.0
C2B B:HEM802 4.3 38.9 1.0
NE1 B:TRP414 4.4 34.1 1.0
C2C B:HEM802 4.4 37.7 1.0
C3C B:HEM802 4.4 32.4 1.0
C05 B:KM7804 4.6 34.9 1.0
C02 B:KM7804 4.7 37.0 1.0
N B:GLY422 4.8 40.5 1.0
C B:CYS420 4.8 31.6 1.0
N B:VAL421 5.0 35.3 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 10:19:33 2025

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