Fluorine in PDB 8qvk: Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound.

The structure of Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound., PDB code: 8qvk was solved by A.Dunge, O.Uwangue, C.Phan, M.Bjelcic, J.Gunnarsson, G.Wehlander, H.Kack, G.Branden, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.45 / 2.10
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	95.43, 95.43, 246.89, 90, 90, 120
R / Rfree (%)	19.2 / 23.1

The binding sites of Fluorine atom in the Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound. (pdb code 8qvk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound., PDB code: 8qvk:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound. within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:67.9 occ:1.00 F25 A:6N0601 0.0 67.9 1.0 C22 A:6N0601 1.4 68.0 1.0 F26 A:6N0601 2.2 68.3 1.0 C21 A:6N0601 2.3 67.9 1.0 C23 A:6N0601 2.3 67.9 1.0 CE A:MET339 3.3 63.2 1.0 CB A:MET339 3.4 45.9 1.0 C24 A:6N0601 3.7 68.1 1.0 C20 A:6N0601 3.7 68.0 1.0 CE3 A:TRP336 3.8 46.0 1.0 CD2 A:TRP336 3.8 45.3 1.0 CG A:MET339 3.8 51.1 1.0 O A:ASP335 3.8 41.6 1.0 CA A:TRP336 3.9 42.3 1.0 N19 A:6N0601 4.1 68.2 1.0 CG2 A:THR360 4.1 46.5 1.0 CZ3 A:TRP336 4.1 47.5 1.0 C A:ASP335 4.2 41.1 1.0 CE2 A:TRP336 4.2 46.7 1.0 N A:TRP336 4.2 41.7 1.0 CG A:TRP336 4.3 44.8 1.0 SD A:MET339 4.4 64.6 1.0 CH2 A:TRP336 4.5 48.0 1.0 CZ2 A:TRP336 4.6 48.1 1.0 CA A:MET339 4.6 43.9 1.0 CB A:TRP336 4.7 43.0 1.0 NE1 A:TRP336 4.8 46.8 1.0 CD1 A:TRP336 4.8 46.2 1.0 N A:MET339 4.8 42.9 1.0 O A:TRP336 4.8 41.4 1.0 OG1 A:THR360 4.8 48.0 1.0 C A:TRP336 4.9 41.8 1.0

Fluorine binding site 2 out of 2 in the Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Comparison of Room-Temperature and Cryogenic Structures of Soluble Epoxide Hydrolase with Ligands Bound. within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:68.3 occ:1.00 F26 A:6N0601 0.0 68.3 1.0 C22 A:6N0601 1.4 68.0 1.0 F25 A:6N0601 2.2 67.9 1.0 C23 A:6N0601 2.3 67.9 1.0 C21 A:6N0601 2.3 67.9 1.0 C24 A:6N0601 3.0 68.1 1.0 C20 A:6N0601 3.1 68.0 1.0 CE A:MET339 3.4 63.2 1.0 N19 A:6N0601 3.5 68.2 1.0 CG2 A:THR360 4.1 46.5 1.0 CD2 A:LEU499 4.1 57.5 1.0 C17 A:6N0601 4.9 68.4 1.0 CB A:MET339 5.0 45.9 1.0

A.Dunge, C.Phan, O.Uwangue, M.Bjelcic, J.Gunnarsson, G.Wehlander, H.Kack, G.Branden. Exploring Serial Crystallography For Drug Discovery. Iucrj 2024.
ISSN: ESSN 2052-2525
PubMed: 39072424
DOI: 10.1107/S2052252524006134