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Fluorine in PDB 4d32: Structure of Rat Neuronal 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 Rat Neuronal 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 Rat Neuronal 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 Rat Neuronal 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: 4d32 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) 38.573 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.650, 111.540, 164.440, 90.00, 90.00, 90.00
R / Rfree (%) 19.22 / 26.14

Other elements in 4d32:

The structure of Structure of Rat Neuronal 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:

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 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl-1H- Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine (pdb code 4d32). 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 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl-1H- Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine, PDB code: 4d32:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4d32

Go back to Fluorine Binding Sites List in 4d32
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal 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 Rat Neuronal 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:49.1
occ:1.00
 F7' A:7F5800 0.0 49.1 1.0
C3' A:7F5800 1.3 50.7 1.0
C2' A:7F5800 2.4 53.9 1.0
C4' A:7F5800 2.4 48.0 1.0
CB A:MET336 3.2 32.9 1.0
CD2 A:LEU337 3.3 48.8 1.0
O A:MET336 3.4 47.1 1.0
CE A:MET336 3.5 54.4 1.0
C1' A:7F5800 3.6 56.6 1.0
CG A:LEU337 3.6 48.4 1.0
C5' A:7F5800 3.6 52.3 1.0
SD A:MET336 3.8 60.5 1.0
C A:MET336 3.8 45.2 1.0
CG A:MET336 3.8 43.2 1.0
CA A:MET336 4.1 42.1 1.0
C6' A:7F5800 4.1 60.1 1.0
OH A:TYR706 4.3 51.6 1.0
CZ A:TYR706 4.3 51.8 1.0
CD1 A:LEU337 4.3 48.3 1.0
CE2 A:TYR706 4.3 49.6 1.0
N A:LEU337 4.7 49.0 1.0
CZ2 B:TRP306 4.8 43.5 1.0
CH2 B:TRP306 4.8 53.6 1.0
C22 A:7F5800 4.9 53.0 1.0
CE1 A:TYR706 4.9 51.0 1.0
NH1 A:ARG414 4.9 46.3 1.0
CB A:LEU337 4.9 43.0 1.0
CD2 A:TYR706 4.9 54.6 1.0

Fluorine binding site 2 out of 2 in 4d32

Go back to Fluorine Binding Sites List in 4d32
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal 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 Rat Neuronal 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:63.6
occ:1.00
 F7' B:7F5800 0.0 63.6 1.0
C3' B:7F5800 1.3 58.5 1.0
C2' B:7F5800 2.4 55.0 1.0
C4' B:7F5800 2.4 55.5 1.0
O B:MET336 3.2 55.1 1.0
CB B:MET336 3.3 40.0 1.0
CG B:LEU337 3.4 45.3 1.0
CD2 B:LEU337 3.4 43.7 1.0
C B:MET336 3.6 42.5 1.0
C1' B:7F5800 3.6 60.3 1.0
C5' B:7F5800 3.6 60.8 1.0
CZ B:TYR706 3.7 53.7 1.0
OH B:TYR706 3.7 61.5 1.0
CE2 B:TYR706 3.7 51.2 1.0
CE B:MET336 3.8 45.3 1.0
CA B:MET336 4.0 37.6 1.0
CD1 B:LEU337 4.1 44.0 1.0
C6' B:7F5800 4.1 65.1 1.0
NH1 B:ARG414 4.3 29.8 1.0
N B:LEU337 4.3 40.7 1.0
CE1 B:TYR706 4.4 45.5 1.0
CD2 B:TYR706 4.4 45.7 1.0
SD B:MET336 4.4 76.0 1.0
CG B:MET336 4.5 44.2 1.0
CB B:LEU337 4.6 47.6 1.0
CA B:LEU337 4.8 52.0 1.0
CZ2 B:TRP678 4.8 33.4 1.0
C22 B:7F5800 4.9 58.9 1.0
CD1 B:TYR706 5.0 40.9 1.0
CG B:TYR706 5.0 39.2 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 00:50:20 2024

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