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Iron in PDB 6av1: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-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)Propyl)-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)Propyl)-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)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6av1 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) 67.96 / 2.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.460, 121.220, 164.150, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 26.7

Other elements in 6av1:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 6av1). 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)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6av1:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6av1

Go back to Iron Binding Sites List in 6av1
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)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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:36.2
occ:1.00
 FE A:HEM801 0.0 36.2 1.0
ND A:HEM801 2.0 22.3 1.0
NB A:HEM801 2.0 28.2 1.0
NA A:HEM801 2.1 33.3 1.0
NC A:HEM801 2.1 31.9 1.0
SG A:CYS420 2.4 27.2 1.0
C1D A:HEM801 3.0 29.0 1.0
C1B A:HEM801 3.0 42.0 1.0
C4D A:HEM801 3.1 31.2 1.0
C4B A:HEM801 3.1 35.9 1.0
C4A A:HEM801 3.1 29.3 1.0
C4C A:HEM801 3.1 32.8 1.0
C1A A:HEM801 3.1 30.9 1.0
C1C A:HEM801 3.1 32.5 1.0
CHD A:HEM801 3.4 37.9 1.0
CHB A:HEM801 3.4 36.5 1.0
CHA A:HEM801 3.5 23.6 1.0
CHC A:HEM801 3.5 25.7 1.0
CB A:CYS420 3.5 35.9 1.0
C04 A:W69803 4.0 35.7 1.0
C03 A:W69803 4.0 39.1 1.0
C07 A:W69803 4.2 35.9 1.0
C2B A:HEM801 4.3 32.6 1.0
C2D A:HEM801 4.3 16.5 1.0
C3B A:HEM801 4.3 34.7 1.0
C3D A:HEM801 4.3 28.3 1.0
C3A A:HEM801 4.3 38.7 1.0
C2A A:HEM801 4.3 41.9 1.0
CA A:CYS420 4.3 31.1 1.0
C3C A:HEM801 4.3 38.9 1.0
C2C A:HEM801 4.4 41.4 1.0
NE1 A:TRP414 4.5 33.5 1.0
C05 A:W69803 4.5 41.6 1.0
C02 A:W69803 4.6 39.9 1.0
N A:GLY422 4.9 42.0 1.0
C A:CYS420 5.0 26.2 1.0

Iron binding site 2 out of 2 in 6av1

Go back to Iron Binding Sites List in 6av1
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)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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:36.7
occ:1.00
 FE B:HEM801 0.0 36.7 1.0
ND B:HEM801 2.0 39.5 1.0
NC B:HEM801 2.1 45.7 1.0
NB B:HEM801 2.1 34.5 1.0
NA B:HEM801 2.2 40.1 1.0
SG B:CYS420 2.4 29.8 1.0
C1D B:HEM801 3.0 45.7 1.0
C4C B:HEM801 3.0 46.0 1.0
C4B B:HEM801 3.1 44.9 1.0
C4D B:HEM801 3.1 42.5 1.0
C1C B:HEM801 3.1 43.9 1.0
C1B B:HEM801 3.1 46.1 1.0
C1A B:HEM801 3.2 38.1 1.0
C4A B:HEM801 3.2 35.3 1.0
CHD B:HEM801 3.4 49.4 1.0
CB B:CYS420 3.4 22.4 1.0
CHC B:HEM801 3.4 42.5 1.0
CHA B:HEM801 3.5 34.8 1.0
CHB B:HEM801 3.5 44.1 1.0
C03 B:W69803 4.0 30.7 1.0
C04 B:W69803 4.0 32.8 1.0
C07 B:W69803 4.1 42.1 1.0
CA B:CYS420 4.2 25.9 1.0
C3C B:HEM801 4.3 51.6 1.0
C2D B:HEM801 4.3 36.5 1.0
C3B B:HEM801 4.3 44.5 1.0
C3D B:HEM801 4.3 40.8 1.0
C2C B:HEM801 4.3 56.2 1.0
C2B B:HEM801 4.3 41.0 1.0
NE1 B:TRP414 4.4 23.3 1.0
C2A B:HEM801 4.4 45.3 1.0
C3A B:HEM801 4.4 45.1 1.0
C02 B:W69803 4.6 25.7 1.0
C05 B:W69803 4.6 34.8 1.0
N B:GLY422 4.9 36.6 1.0
C B:CYS420 5.0 26.6 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 13:52:23 2024

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