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Iron in PDB 6png: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4- Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4- Methylquinolin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4- Methylquinolin-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 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4- Methylquinolin-2-Amine, PDB code: 6png 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) 39.16 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.175, 125.152, 164.917, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 22.2

Other elements in 6png:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4- Methylquinolin-2-Amine also contains other interesting chemical elements:

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 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4- Methylquinolin-2-Amine (pdb code 6png). 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 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4- Methylquinolin-2-Amine, PDB code: 6png:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6png

Go back to Iron Binding Sites List in 6png
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4- Methylquinolin-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 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:27.8
occ:1.00
 FE A:HEM801 0.0 27.8 1.0
ND A:HEM801 2.0 27.4 1.0
NB A:HEM801 2.1 24.5 1.0
NC A:HEM801 2.1 26.8 1.0
NA A:HEM801 2.1 25.7 1.0
SG A:CYS420 2.4 26.9 1.0
C1D A:HEM801 3.0 31.9 1.0
C4D A:HEM801 3.1 29.4 1.0
C4C A:HEM801 3.1 23.2 1.0
C4B A:HEM801 3.1 25.9 1.0
C1C A:HEM801 3.1 29.4 1.0
C1B A:HEM801 3.1 27.3 1.0
C4A A:HEM801 3.1 26.6 1.0
C1A A:HEM801 3.1 29.8 1.0
CB A:CYS420 3.4 18.8 1.0
CHD A:HEM801 3.4 32.9 1.0
CHC A:HEM801 3.4 25.5 1.0
CHA A:HEM801 3.5 22.3 1.0
CHB A:HEM801 3.5 29.0 1.0
C05 A:OSG802 3.9 23.0 1.0
C04 A:OSG802 3.9 22.1 1.0
CA A:CYS420 4.1 26.1 1.0
C10 A:OSG802 4.2 30.5 1.0
C03 A:OSG802 4.2 23.4 1.0
C06 A:OSG802 4.2 34.1 1.0
C2D A:HEM801 4.2 28.9 1.0
C3D A:HEM801 4.3 30.4 1.0
C3C A:HEM801 4.3 26.0 1.0
C3B A:HEM801 4.3 27.2 1.0
C2B A:HEM801 4.3 28.5 1.0
C2C A:HEM801 4.3 27.5 1.0
C3A A:HEM801 4.4 29.9 1.0
C2A A:HEM801 4.4 32.4 1.0
C11 A:OSG802 4.4 24.1 1.0
N01 A:OSG802 4.5 26.2 1.0
NE1 A:TRP414 4.5 28.8 1.0
C02 A:OSG802 4.5 28.8 1.0
C09 A:OSG802 4.8 32.8 1.0
N A:GLY422 4.8 27.8 1.0
C07 A:OSG802 4.8 39.7 1.0
C A:CYS420 4.8 27.8 1.0
N A:VAL421 4.9 26.8 1.0

Iron binding site 2 out of 2 in 6png

Go back to Iron Binding Sites List in 6png
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4- Methylquinolin-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 7-(3-(Aminomethyl)-4-Propoxyphenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe803

b:28.9
occ:1.00
 FE B:HEM803 0.0 28.9 1.0
NB B:HEM803 2.0 29.4 1.0
ND B:HEM803 2.1 27.7 1.0
NA B:HEM803 2.1 28.0 1.0
NC B:HEM803 2.1 23.7 1.0
SG B:CYS420 2.4 30.3 1.0
C4D B:HEM803 3.1 27.3 1.0
C4B B:HEM803 3.1 36.1 1.0
C1B B:HEM803 3.1 32.1 1.0
C4A B:HEM803 3.1 28.8 1.0
C1D B:HEM803 3.1 33.6 1.0
C1A B:HEM803 3.1 30.7 1.0
C1C B:HEM803 3.1 28.4 1.0
C4C B:HEM803 3.1 27.9 1.0
CB B:CYS420 3.3 30.0 1.0
CHA B:HEM803 3.4 30.2 1.0
CHC B:HEM803 3.4 27.9 1.0
CHB B:HEM803 3.4 25.6 1.0
CHD B:HEM803 3.5 31.9 1.0
C05 B:OSG804 3.8 28.0 1.0
C04 B:OSG804 3.9 26.3 1.0
CA B:CYS420 4.1 29.9 1.0
C10 B:OSG804 4.1 30.5 1.0
C06 B:OSG804 4.2 35.6 1.0
C03 B:OSG804 4.2 29.9 1.0
C2B B:HEM803 4.3 28.7 1.0
C3D B:HEM803 4.3 32.9 1.0
C3B B:HEM803 4.3 31.4 1.0
C2D B:HEM803 4.3 29.5 1.0
C3A B:HEM803 4.3 28.9 1.0
C2A B:HEM803 4.3 28.9 1.0
C2C B:HEM803 4.3 30.9 1.0
C3C B:HEM803 4.3 31.0 1.0
C11 B:OSG804 4.4 34.7 1.0
NE1 B:TRP414 4.4 31.4 1.0
N01 B:OSG804 4.5 32.0 1.0
C02 B:OSG804 4.5 31.2 1.0
C09 B:OSG804 4.8 30.2 1.0
C07 B:OSG804 4.8 33.1 1.0
N B:GLY422 4.8 31.9 1.0
C B:CYS420 4.8 32.2 1.0
N B:VAL421 5.0 29.7 1.0

Reference:

M.A.Cinelli, C.T.Reidl, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target An Isoform-Specific Aspartate. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32302123
DOI: 10.1021/ACS.JMEDCHEM.9B01573
Page generated: Wed Aug 6 11:52:48 2025

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