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Fluorine in PDB 4y2y: Structure of Soluble Epoxide Hydrolase in Complex with 2-(2- Fluorophenyl)-N-[(5-Methyl-2-Thienyl)Methyl]Ethanamine

Enzymatic activity of Structure of Soluble Epoxide Hydrolase in Complex with 2-(2- Fluorophenyl)-N-[(5-Methyl-2-Thienyl)Methyl]Ethanamine

All present enzymatic activity of Structure of Soluble Epoxide Hydrolase in Complex with 2-(2- Fluorophenyl)-N-[(5-Methyl-2-Thienyl)Methyl]Ethanamine:
3.3.2.10;

Protein crystallography data

The structure of Structure of Soluble Epoxide Hydrolase in Complex with 2-(2- Fluorophenyl)-N-[(5-Methyl-2-Thienyl)Methyl]Ethanamine, PDB code: 4y2y was solved by Y.Amano, T.Yamaguchi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 80.26 / 2.30
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 92.673, 92.673, 243.751, 90.00, 90.00, 120.00
R / Rfree (%) 20.3 / 26.5

Other elements in 4y2y:

The structure of Structure of Soluble Epoxide Hydrolase in Complex with 2-(2- Fluorophenyl)-N-[(5-Methyl-2-Thienyl)Methyl]Ethanamine also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Soluble Epoxide Hydrolase in Complex with 2-(2- Fluorophenyl)-N-[(5-Methyl-2-Thienyl)Methyl]Ethanamine (pdb code 4y2y). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of Soluble Epoxide Hydrolase in Complex with 2-(2- Fluorophenyl)-N-[(5-Methyl-2-Thienyl)Methyl]Ethanamine, PDB code: 4y2y:

Fluorine binding site 1 out of 1 in 4y2y

Go back to Fluorine Binding Sites List in 4y2y
Fluorine binding site 1 out of 1 in the Structure of Soluble Epoxide Hydrolase in Complex with 2-(2- Fluorophenyl)-N-[(5-Methyl-2-Thienyl)Methyl]Ethanamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Soluble Epoxide Hydrolase in Complex with 2-(2- Fluorophenyl)-N-[(5-Methyl-2-Thienyl)Methyl]Ethanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:42.5
occ:1.00
 F8 A:49Z602 0.0 42.5 1.0
C6 A:49Z602 1.3 37.9 1.0
C13 A:49Z602 2.3 33.4 1.0
C7 A:49Z602 2.4 34.5 1.0
C12 A:49Z602 2.8 33.9 1.0
NE2 A:HIS524 2.9 25.2 1.0
CD2 A:HIS524 2.9 27.5 1.0
C15 A:49Z602 3.1 31.1 1.0
CH2 A:TRP525 3.5 19.9 1.0
CE1 A:HIS524 3.5 26.3 1.0
CG A:HIS524 3.6 27.8 1.0
C17 A:49Z602 3.6 29.8 1.0
C14 A:49Z602 3.6 32.4 1.0
CZ2 A:TRP525 3.6 21.0 1.0
ND1 A:HIS524 3.9 26.1 1.0
C16 A:49Z602 4.1 31.4 1.0
O A:HOH734 4.3 24.3 1.0
CZ3 A:TRP525 4.3 18.7 1.0
O A:PHE267 4.4 23.8 1.0
CE2 A:TRP525 4.5 21.5 1.0
OD1 A:ASP335 4.5 24.1 1.0
N9 A:49Z602 4.5 29.2 1.0
CB A:HIS524 4.5 24.6 1.0

Reference:

Y.Amano, E.Tanabe, T.Yamaguchi. Identification of N-Ethylmethylamine As A Novel Scaffold For Inhibitors of Soluble Epoxide Hydrolase By Crystallographic Fragment Screening Bioorg.Med.Chem. V. 23 2310 2015.
ISSN: ESSN 1464-3391
PubMed: 25862210
DOI: 10.1016/J.BMC.2015.03.083
Page generated: Thu Aug 1 06:53:50 2024

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