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Iron in PDB 6nhc: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine

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

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-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 (S)-6-(2,3-Difluoro-5-(2-(1- Methylazetidin-2-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nhc 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) 49.74 / 2.16
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.177, 122.346, 164.677, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 23.7

Other elements in 6nhc:

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

Iron binding site 1 out of 2 in 6nhc

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

b:51.7
occ:1.00
 FE A:HEM801 0.0 51.7 1.0
NA A:HEM801 2.0 56.4 1.0
ND A:HEM801 2.0 52.0 1.0
NB A:HEM801 2.1 46.4 1.0
NC A:HEM801 2.1 46.6 1.0
SG A:CYS420 2.3 46.3 1.0
C1A A:HEM801 3.0 51.0 1.0
C4A A:HEM801 3.0 52.1 1.0
C1B A:HEM801 3.0 57.8 1.0
C4D A:HEM801 3.0 50.0 1.0
C4B A:HEM801 3.1 50.5 1.0
C1D A:HEM801 3.1 43.6 1.0
C1C A:HEM801 3.1 43.5 1.0
C4C A:HEM801 3.2 48.7 1.0
CB A:CYS420 3.4 40.0 1.0
CHA A:HEM801 3.4 51.5 1.0
CHB A:HEM801 3.4 52.7 1.0
CHC A:HEM801 3.5 48.3 1.0
CHD A:HEM801 3.5 48.7 1.0
C04 A:KNV803 4.1 66.3 1.0
CA A:CYS420 4.1 46.0 1.0
C2A A:HEM801 4.2 55.2 1.0
C03 A:KNV803 4.2 56.1 1.0
C3A A:HEM801 4.2 58.9 1.0
C2B A:HEM801 4.2 55.2 1.0
C3D A:HEM801 4.3 48.4 1.0
C3B A:HEM801 4.3 45.1 1.0
C2D A:HEM801 4.3 37.4 1.0
C05 A:KNV803 4.3 77.4 1.0
C07 A:KNV803 4.4 67.4 1.0
C2C A:HEM801 4.4 41.6 1.0
C3C A:HEM801 4.4 46.4 1.0
NE1 A:TRP414 4.4 46.9 1.0
C02 A:KNV803 4.6 52.8 1.0
C06 A:KNV803 4.7 80.5 1.0
N A:GLY422 4.7 47.8 1.0
C A:CYS420 4.8 44.4 1.0
N01 A:KNV803 4.8 64.7 1.0
N A:VAL421 4.9 45.8 1.0

Iron binding site 2 out of 2 in 6nhc

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

b:48.5
occ:1.00
 FE B:HEM802 0.0 48.5 1.0
ND B:HEM802 2.1 47.1 1.0
NC B:HEM802 2.1 54.4 1.0
NB B:HEM802 2.1 45.0 1.0
NA B:HEM802 2.1 57.7 1.0
SG B:CYS420 2.4 48.1 1.0
C1D B:HEM802 3.1 49.5 1.0
C4C B:HEM802 3.1 56.6 1.0
C4D B:HEM802 3.1 52.4 1.0
C1C B:HEM802 3.1 47.6 1.0
C4B B:HEM802 3.1 52.0 1.0
C1A B:HEM802 3.1 55.7 1.0
C1B B:HEM802 3.1 48.8 1.0
C4A B:HEM802 3.1 53.2 1.0
CHD B:HEM802 3.4 55.0 1.0
CB B:CYS420 3.4 49.6 1.0
CHC B:HEM802 3.5 47.7 1.0
CHA B:HEM802 3.5 51.3 1.0
CHB B:HEM802 3.5 55.8 1.0
CA B:CYS420 4.1 48.9 1.0
C04 B:KNV804 4.1 70.5 1.0
C03 B:KNV804 4.3 62.6 1.0
C3D B:HEM802 4.3 59.4 1.0
C2D B:HEM802 4.3 53.3 1.0
C3C B:HEM802 4.3 50.8 1.0
C2C B:HEM802 4.3 51.1 1.0
C3B B:HEM802 4.3 49.3 1.0
C2B B:HEM802 4.3 48.0 1.0
C2A B:HEM802 4.3 59.1 1.0
NE1 B:TRP414 4.3 48.2 1.0
C3A B:HEM802 4.4 60.7 1.0
C05 B:KNV804 4.4 67.8 1.0
C07 B:KNV804 4.5 77.3 1.0
C02 B:KNV804 4.6 57.2 1.0
N B:GLY422 4.7 55.3 1.0
C06 B:KNV804 4.8 65.6 1.0
C B:CYS420 4.9 48.0 1.0
N01 B:KNV804 4.9 61.3 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 7 03:23:16 2024

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