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Fluorine in PDB 4v3x: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine, PDB code: 4v3x 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) 92.12 / 1.99
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.914, 110.816, 164.767, 90.00, 90.00, 90.00
R / Rfree (%) 18.612 / 23.893

Other elements in 4v3x:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-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 N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine (pdb code 4v3x). 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 N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine, PDB code: 4v3x:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4v3x

Go back to Fluorine Binding Sites List in 4v3x
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-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 N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:65.6
occ:1.00
 F7' A:4E8800 0.0 65.6 1.0
C3' A:4E8800 1.4 64.0 1.0
C2' A:4E8800 2.4 63.0 1.0
C4' A:4E8800 2.4 60.1 1.0
CD2 A:LEU337 3.1 57.6 1.0
O A:MET336 3.3 52.0 1.0
CB A:MET336 3.3 52.7 1.0
C A:MET336 3.6 49.2 1.0
C1' A:4E8800 3.6 60.4 1.0
CE A:MET336 3.6 56.0 1.0
CG A:LEU337 3.7 53.9 1.0
C5' A:4E8800 3.7 58.1 1.0
OH A:TYR706 3.9 58.2 1.0
CA A:MET336 3.9 48.9 1.0
NH1 A:ARG414 3.9 40.5 1.0
CZ A:TYR706 4.0 56.0 1.0
SD A:MET336 4.1 66.6 1.0
CE2 A:TYR706 4.1 57.6 1.0
C6' A:4E8800 4.2 59.5 1.0
CG A:MET336 4.3 63.3 1.0
N A:LEU337 4.3 51.7 1.0
CZ2 A:TRP678 4.4 45.9 1.0
CD1 A:LEU337 4.6 55.2 1.0
CE1 A:TYR706 4.7 51.6 1.0
C22 A:4E8800 4.8 58.1 1.0
CB A:LEU337 4.8 56.6 1.0
CD2 A:TYR706 4.9 63.6 1.0
CA A:LEU337 4.9 56.1 1.0
CH2 A:TRP678 4.9 46.8 1.0

Fluorine binding site 2 out of 2 in 4v3x

Go back to Fluorine Binding Sites List in 4v3x
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-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 N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:61.2
occ:1.00
 F7' B:4E8800 0.0 61.2 1.0
C3' B:4E8800 1.4 57.6 1.0
C2' B:4E8800 2.4 51.8 1.0
C4' B:4E8800 2.4 52.9 1.0
O B:MET336 2.9 53.3 1.0
CD2 B:LEU337 3.3 54.9 1.0
CB B:MET336 3.4 48.0 1.0
C B:MET336 3.4 49.4 1.0
NH1 B:ARG414 3.5 39.8 1.0
C1' B:4E8800 3.6 54.1 1.0
C5' B:4E8800 3.7 54.2 1.0
CG B:LEU337 3.7 56.6 1.0
OH B:TYR706 3.7 46.4 1.0
CZ B:TYR706 3.8 45.4 1.0
CA B:MET336 3.8 48.9 1.0
CE2 B:TYR706 3.8 48.4 1.0
SD B:MET336 4.1 67.5 1.0
C6' B:4E8800 4.1 51.3 1.0
CG B:MET336 4.3 52.5 1.0
N B:LEU337 4.3 54.0 1.0
CZ2 B:TRP678 4.3 43.4 1.0
CE1 B:TYR706 4.4 42.2 1.0
CD2 B:TYR706 4.6 46.4 1.0
CD1 B:LEU337 4.6 61.4 1.0
CZ B:ARG414 4.6 43.4 1.0
CA B:LEU337 4.8 58.3 1.0
CB B:LEU337 4.8 58.4 1.0
C22 B:4E8800 4.9 55.5 1.0
CH2 B:TRP678 4.9 41.5 1.0
CE B:MET336 5.0 50.4 1.0
NH2 B:ARG414 5.0 40.5 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: Tue Jul 15 01:10:58 2025

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