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Fluorine in PDB 4d34: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine, PDB code: 4d34 was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.159, 106.632, 156.638, 90.00, 90.00, 90.00
R / Rfree (%) 17.58 / 23.061

Other elements in 4d34:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine also contains other interesting chemical elements:

Arsenic (As) 2 atoms
Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine (pdb code 4d34). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine, PDB code: 4d34:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4d34

Go back to Fluorine Binding Sites List in 4d34
Fluorine binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:77.1
occ:1.00
 F7' A:E2Z800 0.0 77.1 1.0
C3' A:E2Z800 1.3 68.3 1.0
C2' A:E2Z800 2.3 68.9 1.0
C4' A:E2Z800 2.4 64.8 1.0
C1' A:E2Z800 3.6 67.7 1.0
C5' A:E2Z800 3.6 64.3 1.0
CZ3 B:TRP76 3.7 57.1 1.0
C6' A:E2Z800 4.1 69.3 1.0
CE3 B:TRP76 4.3 57.8 1.0
CH2 B:TRP76 4.4 56.6 1.0
C1 A:GOL880 4.6 70.9 1.0
C3 A:GOL880 4.7 75.2 1.0
C21 A:E2Z800 4.8 60.5 1.0

Fluorine binding site 2 out of 2 in 4d34

Go back to Fluorine Binding Sites List in 4d34
Fluorine binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4- Yl)-N-(3-Fluorophenethyl)Ethan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:77.7
occ:1.00
 F7' B:E2Z800 0.0 77.7 1.0
C3' B:E2Z800 1.3 70.3 1.0
C2' B:E2Z800 2.3 72.2 1.0
C4' B:E2Z800 2.4 62.6 1.0
C1' B:E2Z800 3.6 62.1 1.0
CZ3 A:TRP76 3.6 51.3 1.0
C5' B:E2Z800 3.6 70.1 1.0
C6' B:E2Z800 4.1 66.1 1.0
CE3 A:TRP76 4.2 46.9 1.0
CH2 A:TRP76 4.5 49.6 1.0
C1 B:GOL880 4.6 63.3 1.0
C3 B:GOL880 4.7 68.9 1.0
C21 B:E2Z800 4.8 55.4 1.0

Reference:

P.Mukherjee, H.Li, I.F.Sevrioukova, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Novel 2,4-Disubstituted Pyrimidines As Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. 2014.
ISSN: ESSN 1520-4804
PubMed: 25489882
DOI: 10.1021/JM501719E
Page generated: Mon Jul 14 21:03:09 2025

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