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Fluorine in PDB 4v3w: Structure of Rat Neuronal 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 Rat Neuronal 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 Rat Neuronal 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 Rat Neuronal 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: 4v3w 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) 91.72 / 2.13
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.837, 110.250, 164.318, 90.00, 90.00, 90.00
R / Rfree (%) 20.574 / 26.456

Other elements in 4v3w:

The structure of Structure of Rat Neuronal 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:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal 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 4v3w). 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 Rat Neuronal 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: 4v3w:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4v3w

Go back to Fluorine Binding Sites List in 4v3w
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal 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 Rat Neuronal 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:69.1
occ:1.00
 F7' A:E2Z800 0.0 69.1 1.0
C3' A:E2Z800 1.4 68.7 1.0
C2' A:E2Z800 2.4 63.4 1.0
C4' A:E2Z800 2.5 65.6 1.0
O A:HOH2043 3.2 57.5 1.0
O A:HOH2061 3.6 57.5 1.0
C1' A:E2Z800 3.6 59.6 1.0
C5' A:E2Z800 3.8 64.5 1.0
O A:HOH2037 4.1 54.6 1.0
C6' A:E2Z800 4.2 60.9 1.0
CE A:MET336 4.7 69.5 1.0
C21 A:E2Z800 4.8 53.8 1.0
CE3 B:TRP306 4.9 55.1 1.0

Fluorine binding site 2 out of 2 in 4v3w

Go back to Fluorine Binding Sites List in 4v3w
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal 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 Rat Neuronal 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:63.0
occ:1.00
 F7' B:E2Z800 0.0 63.0 1.0
C3' B:E2Z800 1.3 62.0 1.0
C2' B:E2Z800 2.3 59.9 1.0
C4' B:E2Z800 2.4 63.7 1.0
C1' B:E2Z800 3.6 58.9 1.0
C5' B:E2Z800 3.6 63.3 1.0
C6' B:E2Z800 4.1 61.7 1.0
CE3 A:TRP306 4.5 55.2 1.0
O B:HOH2046 4.6 60.5 1.0
O B:HOH2066 4.7 48.3 1.0
CZ3 A:TRP306 4.7 56.0 1.0
CE B:MET336 4.8 82.4 1.0
C21 B:E2Z800 4.8 53.7 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: Thu Aug 1 06:17:33 2024

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