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Iron in PDB 8fgl: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(2,3-Difluoro-5-(2-(4-Methylpiperazin- 1-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 6-(2,3-Difluoro-5-(2-(4-Methylpiperazin- 1-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 6-(2,3-Difluoro-5-(2-(4-Methylpiperazin- 1-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 6-(2,3-Difluoro-5-(2-(4-Methylpiperazin- 1-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 8fgl 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) 39.57 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.03, 121.912, 164.655, 90, 90.1, 90
R / Rfree (%) 21.5 / 28.1

Other elements in 8fgl:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(2,3-Difluoro-5-(2-(4-Methylpiperazin- 1-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 8 atoms
Zinc (Zn) 2 atoms

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 6-(2,3-Difluoro-5-(2-(4-Methylpiperazin- 1-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 8fgl). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(2,3-Difluoro-5-(2-(4-Methylpiperazin- 1-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 8fgl:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 8fgl

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

b:41.4
occ:1.00
 FE A:HEM801 0.0 41.4 1.0
NB A:HEM801 2.0 40.2 1.0
ND A:HEM801 2.0 31.7 1.0
NC A:HEM801 2.1 46.7 1.0
NA A:HEM801 2.1 49.9 1.0
SG A:CYS420 2.3 42.2 1.0
C1B A:HEM801 3.0 51.9 1.0
C1D A:HEM801 3.1 46.8 1.0
C4B A:HEM801 3.1 48.6 1.0
C4D A:HEM801 3.1 44.0 1.0
C1C A:HEM801 3.1 42.8 1.0
C4C A:HEM801 3.1 47.6 1.0
C4A A:HEM801 3.1 51.9 1.0
C1A A:HEM801 3.1 50.1 1.0
CHB A:HEM801 3.4 49.2 1.0
CHC A:HEM801 3.4 46.0 1.0
CHD A:HEM801 3.4 40.2 1.0
CB A:CYS420 3.5 42.3 1.0
CHA A:HEM801 3.5 49.3 1.0
C04 A:XVK803 4.0 48.3 1.0
C03 A:XVK803 4.0 45.7 1.0
C07 A:XVK803 4.1 51.2 1.0
CA A:CYS420 4.2 37.2 1.0
C2B A:HEM801 4.3 48.2 1.0
C3B A:HEM801 4.3 46.9 1.0
C2D A:HEM801 4.3 40.5 1.0
C3D A:HEM801 4.3 45.1 1.0
C2C A:HEM801 4.3 48.1 1.0
C3C A:HEM801 4.3 51.2 1.0
C3A A:HEM801 4.3 52.1 1.0
C2A A:HEM801 4.3 52.0 1.0
NE1 A:TRP414 4.5 51.5 1.0
C05 A:XVK803 4.6 47.6 1.0
C02 A:XVK803 4.6 44.3 1.0
N A:GLY422 4.7 45.4 1.0
C A:CYS420 4.9 39.6 1.0
N A:VAL421 4.9 39.8 1.0

Iron binding site 2 out of 4 in 8fgl

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

b:43.3
occ:1.00
 FE B:HEM801 0.0 43.3 1.0
NB B:HEM801 2.0 39.2 1.0
NA B:HEM801 2.0 49.6 1.0
ND B:HEM801 2.0 29.1 1.0
NC B:HEM801 2.1 38.0 1.0
SG B:CYS420 2.4 32.9 1.0
C1B B:HEM801 3.0 48.3 1.0
C4B B:HEM801 3.0 41.6 1.0
C1A B:HEM801 3.0 49.1 1.0
C4D B:HEM801 3.0 38.4 1.0
C4A B:HEM801 3.1 49.0 1.0
C1D B:HEM801 3.1 43.1 1.0
C1C B:HEM801 3.1 28.3 1.0
C4C B:HEM801 3.2 40.3 1.0
CB B:CYS420 3.3 38.2 1.0
CHB B:HEM801 3.4 47.4 1.0
CHA B:HEM801 3.4 43.1 1.0
CHC B:HEM801 3.4 27.0 1.0
CHD B:HEM801 3.5 40.7 1.0
C03 B:XVK803 4.1 49.6 1.0
CA B:CYS420 4.1 31.8 1.0
C04 B:XVK803 4.2 47.2 1.0
C2B B:HEM801 4.2 43.5 1.0
C3B B:HEM801 4.2 47.4 1.0
C2A B:HEM801 4.3 51.6 1.0
C3A B:HEM801 4.3 52.7 1.0
C3D B:HEM801 4.3 34.5 1.0
C2D B:HEM801 4.3 33.1 1.0
C2C B:HEM801 4.4 39.6 1.0
C3C B:HEM801 4.4 35.8 1.0
C07 B:XVK803 4.4 48.3 1.0
NE1 B:TRP414 4.5 39.6 1.0
C02 B:XVK803 4.6 46.3 1.0
C05 B:XVK803 4.8 54.1 1.0
C B:CYS420 4.8 28.9 1.0
N B:GLY422 4.9 43.6 1.0
N B:VAL421 4.9 32.6 1.0

Iron binding site 3 out of 4 in 8fgl

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

b:42.0
occ:1.00
 FE C:HEM801 0.0 42.0 1.0
NB C:HEM801 2.0 38.2 1.0
ND C:HEM801 2.0 32.1 1.0
NA C:HEM801 2.1 42.9 1.0
NC C:HEM801 2.1 44.3 1.0
SG C:CYS420 2.4 37.6 1.0
C4B C:HEM801 3.0 45.4 1.0
C1B C:HEM801 3.0 46.9 1.0
C1D C:HEM801 3.1 47.4 1.0
C4D C:HEM801 3.1 36.8 1.0
C1A C:HEM801 3.1 42.6 1.0
C1C C:HEM801 3.1 35.9 1.0
C4A C:HEM801 3.1 39.3 1.0
C4C C:HEM801 3.1 40.5 1.0
CB C:CYS420 3.3 39.1 1.0
CHC C:HEM801 3.4 32.8 1.0
CHB C:HEM801 3.4 37.7 1.0
CHA C:HEM801 3.5 42.8 1.0
CHD C:HEM801 3.5 46.0 1.0
C03 C:XVK803 4.1 35.8 1.0
CA C:CYS420 4.1 36.8 1.0
C04 C:XVK803 4.1 42.9 1.0
C3B C:HEM801 4.2 46.5 1.0
C2B C:HEM801 4.2 42.0 1.0
C2D C:HEM801 4.3 40.2 1.0
C3D C:HEM801 4.3 38.0 1.0
C2A C:HEM801 4.3 44.6 1.0
C3A C:HEM801 4.3 42.6 1.0
C2C C:HEM801 4.4 43.2 1.0
C3C C:HEM801 4.4 40.4 1.0
C07 C:XVK803 4.4 40.4 1.0
C02 C:XVK803 4.5 37.6 1.0
NE1 C:TRP414 4.6 31.6 1.0
C05 C:XVK803 4.6 53.9 1.0
C C:CYS420 4.8 29.6 1.0
N C:VAL421 5.0 31.6 1.0
N01 C:XVK803 5.0 44.3 1.0
N C:GLY422 5.0 44.1 1.0

Iron binding site 4 out of 4 in 8fgl

Go back to Iron Binding Sites List in 8fgl
Iron binding site 4 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(2,3-Difluoro-5-(2-(4-Methylpiperazin- 1-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 4 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(2,3-Difluoro-5-(2-(4-Methylpiperazin- 1-Yl)Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe801

b:46.0
occ:1.00
 FE D:HEM801 0.0 46.0 1.0
ND D:HEM801 2.0 27.0 1.0
NB D:HEM801 2.0 37.4 1.0
NC D:HEM801 2.1 43.1 1.0
NA D:HEM801 2.1 50.3 1.0
SG D:CYS420 2.4 40.4 1.0
C4D D:HEM801 3.0 42.0 1.0
C1D D:HEM801 3.0 40.9 1.0
C1B D:HEM801 3.1 53.7 1.0
C4B D:HEM801 3.1 47.8 1.0
C4C D:HEM801 3.1 39.2 1.0
C1C D:HEM801 3.1 41.9 1.0
C1A D:HEM801 3.1 46.7 1.0
C4A D:HEM801 3.1 47.3 1.0
CHD D:HEM801 3.4 41.1 1.0
CHA D:HEM801 3.4 47.8 1.0
CHC D:HEM801 3.5 47.4 1.0
CHB D:HEM801 3.5 50.7 1.0
CB D:CYS420 3.6 39.5 1.0
C03 D:XVK803 3.9 45.9 1.0
C04 D:XVK803 3.9 44.1 1.0
C07 D:XVK803 4.0 53.0 1.0
C3D D:HEM801 4.2 40.5 1.0
C2D D:HEM801 4.2 34.0 1.0
CA D:CYS420 4.3 37.1 1.0
C2B D:HEM801 4.3 44.8 1.0
C3B D:HEM801 4.3 47.4 1.0
C3C D:HEM801 4.3 47.7 1.0
C2C D:HEM801 4.3 47.5 1.0
C2A D:HEM801 4.4 43.5 1.0
C3A D:HEM801 4.4 47.7 1.0
C02 D:XVK803 4.5 36.8 1.0
NE1 D:TRP414 4.6 44.5 1.0
C05 D:XVK803 4.6 44.8 1.0
N D:GLY422 4.7 51.3 1.0
C D:CYS420 5.0 38.0 1.0

Reference:

D.Vasu, H.T.Do, H.Li, C.D.Hardy, A.Awasthi, T.L.Poulos, R.B.Silverman. Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem. V. 66 9934 2023.
ISSN: ISSN 0022-2623
PubMed: 37433128
DOI: 10.1021/ACS.JMEDCHEM.3C00782
Page generated: Sat Aug 10 03:48:15 2024

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