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Iron in PDB 6nhe: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-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-(5-(2-((2S,4R)-4-Ethoxy-1-Methylpyrrolidin-2-Yl)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nhe 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) 49.27 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.730, 111.670, 164.695, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 23.2

Other elements in 6nhe:

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

Iron binding site 1 out of 2 in 6nhe

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

b:33.8
occ:1.00
 FE A:HEM801 0.0 33.8 1.0
ND A:HEM801 2.0 32.1 1.0
NB A:HEM801 2.1 39.8 1.0
NA A:HEM801 2.1 33.3 1.0
NC A:HEM801 2.1 26.2 1.0
SG A:CYS415 2.3 32.5 1.0
C1D A:HEM801 3.1 37.1 1.0
C4D A:HEM801 3.1 40.7 1.0
C1B A:HEM801 3.1 38.7 1.0
C4A A:HEM801 3.1 35.7 1.0
C4C A:HEM801 3.1 25.7 1.0
C1C A:HEM801 3.1 24.6 1.0
C4B A:HEM801 3.1 41.8 1.0
C1A A:HEM801 3.1 31.9 1.0
CB A:CYS415 3.3 28.2 1.0
CHB A:HEM801 3.4 33.6 1.0
CHD A:HEM801 3.4 32.9 1.0
CHA A:HEM801 3.5 34.7 1.0
CHC A:HEM801 3.5 28.8 1.0
CA A:CYS415 4.1 30.9 1.0
C2D A:HEM801 4.3 36.6 1.0
C3D A:HEM801 4.3 39.1 1.0
C2B A:HEM801 4.3 36.5 1.0
C3B A:HEM801 4.3 42.9 1.0
C3A A:HEM801 4.3 31.9 1.0
C3C A:HEM801 4.3 29.8 1.0
C2C A:HEM801 4.3 33.7 1.0
C2A A:HEM801 4.4 38.6 1.0
NE1 A:TRP409 4.4 33.6 1.0
C04 A:KNS803 4.5 37.9 1.0
C05 A:KNS803 4.6 39.9 1.0
C03 A:KNS803 4.6 33.7 1.0
C02 A:KNS803 4.8 41.5 1.0
N A:GLY417 4.8 32.5 1.0
C09 A:KNS803 4.8 52.0 1.0
C06 A:KNS803 4.8 52.0 1.0
C A:CYS415 4.8 33.0 1.0
N01 A:KNS803 4.9 37.9 1.0
C07 A:KNS803 4.9 32.2 1.0
F12 A:KNS803 4.9 53.6 1.0
N A:VAL416 5.0 35.9 1.0

Iron binding site 2 out of 2 in 6nhe

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

b:34.4
occ:1.00
 FE B:HEM801 0.0 34.4 1.0
ND B:HEM801 2.0 27.8 1.0
NB B:HEM801 2.0 30.5 1.0
NC B:HEM801 2.1 33.8 1.0
NA B:HEM801 2.1 36.6 1.0
SG B:CYS415 2.4 29.1 1.0
C4D B:HEM801 3.0 30.7 1.0
C4B B:HEM801 3.0 40.1 1.0
C1D B:HEM801 3.1 35.0 1.0
C1C B:HEM801 3.1 27.1 1.0
C1A B:HEM801 3.1 35.9 1.0
C4C B:HEM801 3.1 37.0 1.0
C1B B:HEM801 3.1 42.3 1.0
C4A B:HEM801 3.1 33.9 1.0
CB B:CYS415 3.3 26.1 1.0
CHC B:HEM801 3.4 26.4 1.0
CHA B:HEM801 3.4 33.8 1.0
CHD B:HEM801 3.5 34.4 1.0
CHB B:HEM801 3.5 28.8 1.0
CA B:CYS415 4.1 25.3 1.0
C3D B:HEM801 4.2 32.0 1.0
C2D B:HEM801 4.3 36.3 1.0
C3B B:HEM801 4.3 37.4 1.0
C2B B:HEM801 4.3 40.9 1.0
C2C B:HEM801 4.3 29.6 1.0
C2A B:HEM801 4.3 47.2 1.0
C3C B:HEM801 4.3 32.4 1.0
C3A B:HEM801 4.3 44.6 1.0
C04 B:KNS803 4.4 39.6 1.0
NE1 B:TRP409 4.4 29.1 1.0
C05 B:KNS803 4.5 54.0 1.0
C03 B:KNS803 4.5 36.0 1.0
C09 B:KNS803 4.7 54.0 1.0
C06 B:KNS803 4.7 53.4 1.0
C02 B:KNS803 4.8 33.8 1.0
N B:GLY417 4.8 36.2 1.0
C B:CYS415 4.8 33.1 1.0
C07 B:KNS803 4.8 39.5 1.0
N01 B:KNS803 4.9 38.4 1.0
N B:VAL416 4.9 35.7 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 03:26:14 2024

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