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Iron in PDB 6ngm: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-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 (R)-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 (R)-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 (R)-6-(3-Fluoro-5-(2-(1-Methylpyrrolidin-2-Yl)Ethyl)Phenethyl)- 4-Methylpyridin-2-Amine, PDB code: 6ngm 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) 38.97 / 1.69
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.864, 110.701, 164.584, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 21.7

Other elements in 6ngm:

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

Iron binding site 1 out of 2 in 6ngm

Go back to Iron Binding Sites List in 6ngm
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-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 (R)-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:37.0
occ:1.00
 FE A:HEM801 0.0 37.0 1.0
ND A:HEM801 2.1 35.7 1.0
NC A:HEM801 2.1 32.4 1.0
NA A:HEM801 2.1 38.3 1.0
NB A:HEM801 2.1 40.9 1.0
SG A:CYS415 2.3 35.4 1.0
C1D A:HEM801 3.1 42.6 1.0
C4D A:HEM801 3.1 41.8 1.0
C1C A:HEM801 3.1 31.2 1.0
C4C A:HEM801 3.1 37.1 1.0
C1B A:HEM801 3.1 39.3 1.0
C4B A:HEM801 3.1 45.4 1.0
C4A A:HEM801 3.1 42.7 1.0
C1A A:HEM801 3.1 41.2 1.0
CB A:CYS415 3.4 30.3 1.0
CHD A:HEM801 3.4 43.6 1.0
CHC A:HEM801 3.4 39.8 1.0
CHB A:HEM801 3.5 36.5 1.0
CHA A:HEM801 3.5 34.1 1.0
CA A:CYS415 4.1 31.4 1.0
C3D A:HEM801 4.3 45.4 1.0
C2B A:HEM801 4.3 39.7 1.0
C2D A:HEM801 4.3 42.8 1.0
C3B A:HEM801 4.3 43.0 1.0
C3C A:HEM801 4.3 36.6 1.0
C2C A:HEM801 4.3 37.6 1.0
C03 A:KMD803 4.3 39.5 1.0
C3A A:HEM801 4.3 44.1 1.0
C2A A:HEM801 4.3 45.1 1.0
C04 A:KMD803 4.4 38.9 1.0
NE1 A:TRP409 4.5 38.4 1.0
C02 A:KMD803 4.7 44.1 1.0
C07 A:KMD803 4.8 37.6 1.0
N A:GLY417 4.8 38.8 1.0
C A:CYS415 4.8 36.0 1.0
C05 A:KMD803 4.9 46.1 1.0
N A:VAL416 4.9 39.9 1.0

Iron binding site 2 out of 2 in 6ngm

Go back to Iron Binding Sites List in 6ngm
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-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 (R)-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:37.5
occ:1.00
 FE B:HEM801 0.0 37.5 1.0
NB B:HEM801 2.0 36.0 1.0
NC B:HEM801 2.1 37.3 1.0
NA B:HEM801 2.1 34.8 1.0
ND B:HEM801 2.1 36.6 1.0
SG B:CYS415 2.3 33.4 1.0
C1B B:HEM801 3.0 39.9 1.0
C4B B:HEM801 3.1 42.7 1.0
C1D B:HEM801 3.1 38.4 1.0
C1C B:HEM801 3.1 33.2 1.0
C4C B:HEM801 3.1 30.1 1.0
C4A B:HEM801 3.1 36.6 1.0
C1A B:HEM801 3.1 41.9 1.0
C4D B:HEM801 3.1 42.8 1.0
CB B:CYS415 3.4 32.6 1.0
CHC B:HEM801 3.4 39.4 1.0
CHB B:HEM801 3.4 38.0 1.0
CHD B:HEM801 3.5 38.5 1.0
CHA B:HEM801 3.5 36.8 1.0
CA B:CYS415 4.1 31.2 1.0
C2B B:HEM801 4.2 42.2 1.0
C3B B:HEM801 4.2 40.7 1.0
C03 B:KMD803 4.3 36.8 1.0
C2D B:HEM801 4.3 39.2 1.0
C2C B:HEM801 4.3 36.6 1.0
C04 B:KMD803 4.3 35.4 1.0
C3C B:HEM801 4.3 33.6 1.0
C3A B:HEM801 4.3 41.7 1.0
C3D B:HEM801 4.3 44.6 1.0
C2A B:HEM801 4.3 41.9 1.0
NE1 B:TRP409 4.4 33.6 1.0
C07 B:KMD803 4.6 37.6 1.0
C02 B:KMD803 4.7 36.8 1.0
C05 B:KMD803 4.8 44.5 1.0
N B:GLY417 4.8 39.8 1.0
C B:CYS415 4.8 34.5 1.0
N B:VAL416 4.9 33.3 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 03:17:31 2024

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