Fluorine in PDB 5fp0: Ligand Complex Structure of Soluble Epoxide Hydrolase

All present enzymatic activity of Ligand Complex Structure of Soluble Epoxide Hydrolase:
3.1.3.76; 3.3.2.10;

The structure of Ligand Complex Structure of Soluble Epoxide Hydrolase, PDB code: 5fp0 was solved by Y.Xue, T.Olsson, C.A.Johansson, L.Oster, H.G.Beisel, M.Rohman, D.Karis, S.Backstrom, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.04 / 2.35
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.510, 92.510, 244.830, 90.00, 90.00, 120.00
R / Rfree (%)	17.02 / 23.04

The binding sites of Fluorine atom in the Ligand Complex Structure of Soluble Epoxide Hydrolase (pdb code 5fp0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Ligand Complex Structure of Soluble Epoxide Hydrolase, PDB code: 5fp0:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Ligand Complex Structure of Soluble Epoxide Hydrolase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ligand Complex Structure of Soluble Epoxide Hydrolase within 5.0Å range: probe atom residue distance (Å) B Occ A:F1549 b:39.7 occ:1.00 F25 A:SZC1549 0.0 39.7 1.0 C19 A:SZC1549 1.4 37.5 1.0 F27 A:SZC1549 2.2 36.8 1.0 F26 A:SZC1549 2.2 36.5 1.0 C9 A:SZC1549 2.4 34.9 1.0 O A:DMS1548 2.9 0.8 1.0 C4 A:SZC1549 3.1 29.4 1.0 C5 A:SZC1549 3.3 34.1 1.0 S A:DMS1548 3.5 97.2 1.0 CZ2 A:TRP525 3.7 30.3 1.0 CH2 A:TRP525 3.9 30.9 1.0 CD1 A:LEU408 4.0 32.1 1.0 C1 A:DMS1548 4.1 89.9 1.0 CG A:LEU408 4.2 31.7 1.0 C2 A:SZC1549 4.3 31.5 1.0 SD A:MET419 4.4 61.3 1.0 CE A:MET419 4.4 57.8 1.0 C3 A:SZC1549 4.5 34.5 1.0 CE2 A:TRP525 4.8 31.0 1.0 C8 A:SZC1549 5.0 33.1 1.0

Fluorine binding site 2 out of 3 in the Ligand Complex Structure of Soluble Epoxide Hydrolase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ligand Complex Structure of Soluble Epoxide Hydrolase within 5.0Å range: probe atom residue distance (Å) B Occ A:F1549 b:36.5 occ:1.00 F26 A:SZC1549 0.0 36.5 1.0 C19 A:SZC1549 1.4 37.5 1.0 F27 A:SZC1549 2.1 36.8 1.0 F25 A:SZC1549 2.2 39.7 1.0 C9 A:SZC1549 2.4 34.9 1.0 C4 A:SZC1549 2.9 29.4 1.0 C5 A:SZC1549 3.5 34.1 1.0 CG A:LEU408 3.6 31.7 1.0 CE2 A:PHE267 3.7 31.9 1.0 CD2 A:PHE267 3.7 31.4 1.0 CD1 A:LEU408 3.8 32.1 1.0 CD2 A:LEU408 4.0 29.8 1.0 CD A:PRO268 4.0 23.0 1.0 CH2 A:TRP525 4.0 30.9 1.0 O A:PHE267 4.1 28.9 1.0 C2 A:SZC1549 4.3 31.5 1.0 CG A:PRO268 4.3 27.6 1.0 CZ2 A:TRP525 4.4 30.3 1.0 C3 A:SZC1549 4.7 34.5 1.0 N A:PRO268 4.7 23.5 1.0 C A:PHE267 4.8 28.9 1.0 CB A:LEU408 4.9 27.0 1.0 CZ A:PHE267 4.9 29.5 1.0 C8 A:SZC1549 5.0 33.1 1.0

Fluorine binding site 3 out of 3 in the Ligand Complex Structure of Soluble Epoxide Hydrolase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ligand Complex Structure of Soluble Epoxide Hydrolase within 5.0Å range: probe atom residue distance (Å) B Occ A:F1549 b:36.8 occ:1.00 F27 A:SZC1549 0.0 36.8 1.0 C19 A:SZC1549 1.4 37.5 1.0 F26 A:SZC1549 2.1 36.5 1.0 F25 A:SZC1549 2.2 39.7 1.0 C9 A:SZC1549 2.4 34.9 1.0 C5 A:SZC1549 2.7 34.1 1.0 C4 A:SZC1549 3.7 29.4 1.0 SD A:MET419 3.8 61.3 1.0 CE A:MET419 3.9 57.8 1.0 CD1 A:LEU408 4.1 32.1 1.0 C3 A:SZC1549 4.1 34.5 1.0 CZ A:PHE387 4.4 32.0 1.0 O A:DMS1548 4.4 0.8 1.0 CD1 A:LEU428 4.5 45.8 1.0 CD2 A:LEU428 4.5 45.0 1.0 CG A:LEU408 4.6 31.7 1.0 CE2 A:PHE267 4.7 31.9 1.0 CE2 A:PHE387 4.7 33.9 1.0 C2 A:SZC1549 4.8 31.5 1.0 C8 A:SZC1549 5.0 33.1 1.0

Y.Xue, T.Olsson, C.A.Johansson, L.Oster, H.Beisel, M.Rohman, D.Karis, S.Backstrom. Fragment Screening of Soluble Epoxide Hydrolase For Lead Generation-Structure-Based Hit Evaluation and Chemistry Exploration. Chemmedchem V. 11 497 2016.
ISSN: ISSN 1860-7179
PubMed: 26845235
DOI: 10.1002/CMDC.201500575