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

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-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 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl)Ethyl) Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngq 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) 81.79 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.550, 111.760, 163.580, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 23.8

Other elements in 6ngq:

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

Iron binding site 1 out of 2 in 6ngq

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

b:30.3
occ:1.00
 FE A:HEM801 0.0 30.3 1.0
ND A:HEM801 2.0 29.8 1.0
NC A:HEM801 2.1 26.5 1.0
NB A:HEM801 2.1 34.3 1.0
NA A:HEM801 2.1 36.8 1.0
SG A:CYS415 2.4 31.9 1.0
C1B A:HEM801 3.1 40.2 1.0
C1D A:HEM801 3.1 37.7 1.0
C4D A:HEM801 3.1 33.9 1.0
C4C A:HEM801 3.1 25.2 1.0
C4A A:HEM801 3.1 34.4 1.0
C1C A:HEM801 3.1 26.5 1.0
C4B A:HEM801 3.1 38.5 1.0
C1A A:HEM801 3.1 35.2 1.0
CB A:CYS415 3.3 32.8 1.0
CHB A:HEM801 3.4 28.6 1.0
CHD A:HEM801 3.4 33.9 1.0
CHC A:HEM801 3.4 29.0 1.0
CHA A:HEM801 3.5 34.0 1.0
CA A:CYS415 4.1 28.3 1.0
C3D A:HEM801 4.3 34.6 1.0
C2D A:HEM801 4.3 36.2 1.0
C2B A:HEM801 4.3 34.4 1.0
C3B A:HEM801 4.3 35.4 1.0
C3C A:HEM801 4.3 31.3 1.0
C03 A:KLA803 4.3 29.0 1.0
C3A A:HEM801 4.3 37.3 1.0
C2C A:HEM801 4.3 29.8 1.0
C2A A:HEM801 4.3 47.6 1.0
C04 A:KLA803 4.3 37.5 1.0
NE1 A:TRP409 4.4 25.6 1.0
C02 A:KLA803 4.6 37.0 1.0
C07 A:KLA803 4.7 27.5 1.0
C05 A:KLA803 4.7 44.5 1.0
N A:GLY417 4.8 34.0 1.0
C A:CYS415 4.8 26.6 1.0
N A:VAL416 4.9 29.6 1.0
N01 A:KLA803 5.0 42.9 1.0

Iron binding site 2 out of 2 in 6ngq

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

b:29.5
occ:1.00
 FE B:HEM801 0.0 29.5 1.0
ND B:HEM801 2.0 24.8 1.0
NB B:HEM801 2.0 30.4 1.0
NC B:HEM801 2.1 26.8 1.0
NA B:HEM801 2.1 27.8 1.0
SG B:CYS415 2.4 29.1 1.0
C4B B:HEM801 3.0 37.5 1.0
C4D B:HEM801 3.0 37.0 1.0
C1D B:HEM801 3.1 27.3 1.0
C1A B:HEM801 3.1 34.2 1.0
C1B B:HEM801 3.1 36.1 1.0
C4C B:HEM801 3.1 27.2 1.0
C1C B:HEM801 3.1 25.4 1.0
C4A B:HEM801 3.1 26.1 1.0
CB B:CYS415 3.4 26.3 1.0
CHA B:HEM801 3.4 32.3 1.0
CHD B:HEM801 3.4 25.8 1.0
CHC B:HEM801 3.4 32.7 1.0
CHB B:HEM801 3.5 31.5 1.0
CA B:CYS415 4.1 26.0 1.0
C04 B:KLA803 4.2 34.7 1.0
C03 B:KLA803 4.2 32.3 1.0
C3B B:HEM801 4.3 37.3 1.0
C3D B:HEM801 4.3 36.1 1.0
C2B B:HEM801 4.3 36.5 1.0
C2D B:HEM801 4.3 27.6 1.0
C2A B:HEM801 4.3 42.7 1.0
C3C B:HEM801 4.3 23.9 1.0
C2C B:HEM801 4.3 29.7 1.0
C3A B:HEM801 4.3 35.1 1.0
NE1 B:TRP409 4.4 24.9 1.0
C07 B:KLA803 4.4 28.1 1.0
C05 B:KLA803 4.5 47.9 1.0
C02 B:KLA803 4.7 36.1 1.0
N B:GLY417 4.7 29.0 1.0
C B:CYS415 4.8 24.7 1.0
N B:VAL416 4.9 28.2 1.0
C06 B:KLA803 4.9 52.4 1.0
N01 B:KLA803 5.0 39.1 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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