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Fluorine in PDB 4d3a: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine, PDB code: 4d3a 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) 38.988 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.623, 105.877, 155.952, 90.00, 90.00, 90.00
R / Rfree (%) 16.21 / 21.04

Other elements in 4d3a:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-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 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine (pdb code 4d3a). 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 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine, PDB code: 4d3a:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4d3a

Go back to Fluorine Binding Sites List in 4d3a
Fluorine binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-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 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:79.7
occ:1.00
F7' A:7F5800 0.0 79.7 1.0
C3' A:7F5800 1.3 77.0 1.0
C2' A:7F5800 2.4 73.1 1.0
C4' A:7F5800 2.4 75.9 1.0
C1' A:7F5800 3.6 67.8 1.0
C5' A:7F5800 3.7 72.5 1.0
C6' A:7F5800 4.1 69.3 1.0
CZ3 B:TRP76 4.2 40.1 1.0
CE3 B:TRP76 4.6 39.1 1.0
C22 A:7F5800 4.9 58.2 1.0
O A:HOH2126 5.0 40.3 1.0

Fluorine binding site 2 out of 2 in 4d3a

Go back to Fluorine Binding Sites List in 4d3a
Fluorine binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-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 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl- 1H-Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:78.2
occ:1.00
F7' B:7F5800 0.0 78.2 1.0
C3' B:7F5800 1.3 76.6 1.0
C2' B:7F5800 2.4 72.9 1.0
C4' B:7F5800 2.4 74.9 1.0
CZ3 A:TRP76 3.3 38.9 1.0
C5' B:7F5800 3.6 71.9 1.0
C1' B:7F5800 3.6 66.6 1.0
CE3 A:TRP76 3.8 35.0 1.0
C6' B:7F5800 4.1 67.8 1.0
CH2 A:TRP76 4.3 35.5 1.0
C1 B:GOL880 4.5 55.8 1.0
C3 B:GOL880 4.6 64.9 1.0
C22 B:7F5800 4.9 59.6 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: Sun Dec 13 12:00:55 2020

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