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Iron in PDB 6ngp: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 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 (S)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6ngp 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) 49.22 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.846, 111.494, 164.542, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 24.8

Other elements in 6ngp:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 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 (S)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine (pdb code 6ngp). 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 (S)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6ngp:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6ngp

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

b:47.5
occ:1.00
 FE A:HEM801 0.0 47.5 1.0
ND A:HEM801 2.1 47.3 1.0
NC A:HEM801 2.1 49.1 1.0
NB A:HEM801 2.1 51.3 1.0
NA A:HEM801 2.2 48.8 1.0
SG A:CYS415 2.4 44.9 1.0
C1D A:HEM801 3.0 54.6 1.0
C1B A:HEM801 3.1 53.9 1.0
C4C A:HEM801 3.1 45.2 1.0
C4B A:HEM801 3.1 56.5 1.0
C1C A:HEM801 3.1 44.5 1.0
C4D A:HEM801 3.1 48.1 1.0
C4A A:HEM801 3.1 57.9 1.0
C1A A:HEM801 3.2 47.9 1.0
CHD A:HEM801 3.4 45.8 1.0
CB A:CYS415 3.4 38.5 1.0
CHB A:HEM801 3.4 56.2 1.0
CHC A:HEM801 3.5 48.9 1.0
CHA A:HEM801 3.6 41.2 1.0
CA A:CYS415 4.2 36.3 1.0
C2B A:HEM801 4.2 49.7 1.0
C2D A:HEM801 4.3 51.5 1.0
C3B A:HEM801 4.3 55.9 1.0
C3D A:HEM801 4.3 49.4 1.0
C3C A:HEM801 4.3 48.5 1.0
C2C A:HEM801 4.3 54.4 1.0
C3A A:HEM801 4.4 57.8 1.0
NE1 A:TRP409 4.4 48.8 1.0
C2A A:HEM801 4.5 62.0 1.0
C03 A:KKY803 4.5 41.9 1.0
C04 A:KKY803 4.5 48.4 1.0
N A:GLY417 4.8 47.5 1.0
C02 A:KKY803 4.8 52.8 1.0
C05 A:KKY803 4.9 51.8 1.0
C A:CYS415 4.9 39.6 1.0
N A:VAL416 4.9 46.5 1.0
C07 A:KKY803 4.9 49.7 1.0

Iron binding site 2 out of 2 in 6ngp

Go back to Iron Binding Sites List in 6ngp
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:46.1
occ:1.00
 FE B:HEM801 0.0 46.1 1.0
ND B:HEM801 2.0 36.9 1.0
NC B:HEM801 2.1 55.8 1.0
NB B:HEM801 2.1 42.7 1.0
NA B:HEM801 2.1 49.3 1.0
SG B:CYS415 2.4 42.8 1.0
C1D B:HEM801 3.0 50.8 1.0
C4C B:HEM801 3.0 52.9 1.0
C4B B:HEM801 3.1 55.7 1.0
C1B B:HEM801 3.1 53.2 1.0
C1C B:HEM801 3.1 47.6 1.0
C4D B:HEM801 3.1 47.5 1.0
C4A B:HEM801 3.1 51.1 1.0
C1A B:HEM801 3.2 52.2 1.0
CB B:CYS415 3.3 43.8 1.0
CHD B:HEM801 3.4 51.5 1.0
CHC B:HEM801 3.4 46.9 1.0
CHB B:HEM801 3.5 46.3 1.0
CHA B:HEM801 3.5 42.4 1.0
CA B:CYS415 4.1 37.0 1.0
C2D B:HEM801 4.2 48.5 1.0
C3D B:HEM801 4.3 52.6 1.0
C3C B:HEM801 4.3 49.9 1.0
C2B B:HEM801 4.3 59.1 1.0
C3B B:HEM801 4.3 54.4 1.0
C2C B:HEM801 4.3 47.3 1.0
C04 B:KKY803 4.3 56.2 1.0
C03 B:KKY803 4.4 48.3 1.0
C3A B:HEM801 4.4 59.3 1.0
C2A B:HEM801 4.4 65.0 1.0
NE1 B:TRP409 4.5 37.1 1.0
C07 B:KKY803 4.5 57.6 1.0
C05 B:KKY803 4.7 61.4 1.0
C B:CYS415 4.8 39.0 1.0
N B:GLY417 4.8 47.8 1.0
C02 B:KKY803 4.8 46.6 1.0
N B:VAL416 4.9 38.8 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 03:17:30 2024

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