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Iron in PDB 6aut: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6aut 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) 46.00 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.060, 110.980, 164.440, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 23.5

Other elements in 6aut:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 6aut). 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 6aut:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6aut

Go back to Iron Binding Sites List in 6aut
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:25.3
occ:1.00
 FE A:HEM801 0.0 25.3 1.0
ND A:HEM801 2.1 25.6 1.0
NC A:HEM801 2.1 21.7 1.0
NA A:HEM801 2.1 31.5 1.0
NB A:HEM801 2.1 31.4 1.0
SG A:CYS415 2.4 25.8 1.0
C4C A:HEM801 3.1 24.3 1.0
C1D A:HEM801 3.1 31.9 1.0
C4D A:HEM801 3.1 29.3 1.0
C1B A:HEM801 3.1 29.6 1.0
C1C A:HEM801 3.1 23.9 1.0
C4A A:HEM801 3.1 26.4 1.0
C4B A:HEM801 3.1 30.3 1.0
C1A A:HEM801 3.1 27.1 1.0
CB A:CYS415 3.4 22.3 1.0
CHD A:HEM801 3.4 25.9 1.0
CHB A:HEM801 3.5 28.2 1.0
CHA A:HEM801 3.5 25.7 1.0
CHC A:HEM801 3.5 29.2 1.0
CA A:CYS415 4.2 20.1 1.0
C3D A:HEM801 4.3 29.5 1.0
C03 A:W69803 4.3 21.8 1.0
C2D A:HEM801 4.3 28.4 1.0
C04 A:W69803 4.3 26.1 1.0
C3C A:HEM801 4.3 28.3 1.0
C2B A:HEM801 4.3 22.1 1.0
C3B A:HEM801 4.3 28.6 1.0
C2C A:HEM801 4.3 31.1 1.0
C2A A:HEM801 4.4 34.0 1.0
C3A A:HEM801 4.4 32.1 1.0
NE1 A:TRP409 4.4 30.0 1.0
C07 A:W69803 4.6 23.8 1.0
C02 A:W69803 4.7 27.4 1.0
C05 A:W69803 4.7 32.5 1.0
C A:CYS415 4.9 20.1 1.0
N A:GLY417 4.9 26.6 1.0

Iron binding site 2 out of 2 in 6aut

Go back to Iron Binding Sites List in 6aut
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5-Fluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:24.2
occ:1.00
 FE B:HEM801 0.0 24.2 1.0
NB B:HEM801 2.1 23.4 1.0
NC B:HEM801 2.1 20.6 1.0
NA B:HEM801 2.1 28.2 1.0
ND B:HEM801 2.1 18.8 1.0
SG B:CYS415 2.4 22.1 1.0
C1D B:HEM801 3.1 23.8 1.0
C4C B:HEM801 3.1 21.9 1.0
C4B B:HEM801 3.1 30.9 1.0
C1B B:HEM801 3.1 31.5 1.0
C1A B:HEM801 3.1 28.5 1.0
C4D B:HEM801 3.1 26.4 1.0
C4A B:HEM801 3.1 25.4 1.0
C1C B:HEM801 3.1 21.0 1.0
CB B:CYS415 3.3 20.6 1.0
CHD B:HEM801 3.4 25.8 1.0
CHC B:HEM801 3.5 25.5 1.0
CHA B:HEM801 3.5 24.6 1.0
CHB B:HEM801 3.5 24.4 1.0
CA B:CYS415 4.2 16.2 1.0
C03 B:W69803 4.2 27.7 1.0
C04 B:W69803 4.3 31.1 1.0
C2B B:HEM801 4.3 33.7 1.0
C3B B:HEM801 4.3 32.1 1.0
C2D B:HEM801 4.3 28.3 1.0
C3D B:HEM801 4.3 30.6 1.0
C3C B:HEM801 4.3 20.4 1.0
C2A B:HEM801 4.3 29.6 1.0
NE1 B:TRP409 4.3 19.2 1.0
C3A B:HEM801 4.3 25.6 1.0
C2C B:HEM801 4.3 20.5 1.0
C07 B:W69803 4.6 24.3 1.0
C02 B:W69803 4.6 23.4 1.0
C05 B:W69803 4.7 37.0 1.0
N B:GLY417 4.8 24.7 1.0
C B:CYS415 4.8 18.2 1.0
N B:VAL416 5.0 18.8 1.0
CD1 B:TRP409 5.0 21.1 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 13:50:34 2024

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