Fluorine in PDB 8qzd: Soluble Epoxide Hydrolase in Complex with Epoxykinin

All present enzymatic activity of Soluble Epoxide Hydrolase in Complex with Epoxykinin:
3.1.3.76; 3.3.2.10;

The structure of Soluble Epoxide Hydrolase in Complex with Epoxykinin, PDB code: 8qzd was solved by A.Kumar, J.M.H.Ehrler, S.Ziegler, L.Doetsch, E.Proschak, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.54 / 1.30
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.924, 80.312, 89.084, 90, 90, 90
R / Rfree (%)	16.3 / 18

The structure of Soluble Epoxide Hydrolase in Complex with Epoxykinin also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Fluorine atom in the Soluble Epoxide Hydrolase in Complex with Epoxykinin (pdb code 8qzd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Soluble Epoxide Hydrolase in Complex with Epoxykinin, PDB code: 8qzd:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Soluble Epoxide Hydrolase in Complex with Epoxykinin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Soluble Epoxide Hydrolase in Complex with Epoxykinin within 5.0Å range: probe atom residue distance (Å) B Occ A:F609 b:32.0 occ:0.68 F1 A:XDZ609 0.0 32.0 0.7 C2 A:XDZ609 1.3 30.2 0.7 F3 A:XDZ609 2.2 34.1 0.7 F2 A:XDZ609 2.2 30.4 0.7 C1 A:XDZ609 2.3 27.5 0.7 O1 A:XDZ609 2.6 27.3 0.7 CD2 A:LEU408 3.1 20.0 1.0 CD1 A:LEU428 3.5 25.6 1.0 CD2 A:LEU428 3.6 27.8 1.0 C3 A:XDZ609 3.6 20.9 0.7 CG A:LEU428 4.1 24.8 1.0 CZ A:PHE387 4.1 19.0 1.0 SD A:MET419 4.3 41.4 1.0 C4 A:XDZ609 4.3 20.6 0.7 CG A:LEU408 4.3 17.8 1.0 CE A:MET419 4.3 45.2 1.0 CD1 A:LEU408 4.4 19.4 1.0 CD1 A:LEU417 4.7 31.9 1.0 CB A:LEU428 4.9 22.5 1.0 C19 A:XDZ609 4.9 19.6 0.7 CE2 A:PHE387 4.9 19.1 1.0 CE1 A:PHE387 5.0 18.2 1.0

Fluorine binding site 2 out of 3 in the Soluble Epoxide Hydrolase in Complex with Epoxykinin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Soluble Epoxide Hydrolase in Complex with Epoxykinin within 5.0Å range: probe atom residue distance (Å) B Occ A:F609 b:30.4 occ:0.68 F2 A:XDZ609 0.0 30.4 0.7 C2 A:XDZ609 1.3 30.2 0.7 F3 A:XDZ609 2.1 34.1 0.7 F1 A:XDZ609 2.2 32.0 0.7 C1 A:XDZ609 2.3 27.5 0.7 C3 A:XDZ609 3.0 20.9 0.7 C4 A:XDZ609 3.1 20.6 0.7 O1 A:XDZ609 3.1 27.3 0.7 CD2 A:LEU408 3.2 20.0 1.0 CE1 A:PHE267 3.5 14.5 1.0 CD1 A:LEU408 3.6 19.4 1.0 CD1 A:PHE267 3.8 13.3 1.0 CG A:LEU408 4.1 17.8 1.0 CD A:PRO268 4.1 12.3 1.0 CG A:PRO268 4.4 13.3 1.0 C19 A:XDZ609 4.4 19.6 0.7 N1 A:XDZ609 4.4 18.6 0.7 CZ A:PHE387 4.5 19.0 1.0 CZ A:PHE267 4.7 14.9 1.0 O A:PHE267 4.8 13.4 1.0 CH2 A:TRP525 4.8 15.8 1.0 CE2 A:PHE387 4.9 19.1 1.0

Fluorine binding site 3 out of 3 in the Soluble Epoxide Hydrolase in Complex with Epoxykinin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Soluble Epoxide Hydrolase in Complex with Epoxykinin within 5.0Å range: probe atom residue distance (Å) B Occ A:F609 b:34.1 occ:0.68 F3 A:XDZ609 0.0 34.1 0.7 C2 A:XDZ609 1.3 30.2 0.7 F2 A:XDZ609 2.1 30.4 0.7 F1 A:XDZ609 2.2 32.0 0.7 C1 A:XDZ609 2.4 27.5 0.7 C3 A:XDZ609 2.9 20.9 0.7 C4 A:XDZ609 2.9 20.6 0.7 CZ A:PHE387 3.0 19.0 1.0 CE2 A:PHE387 3.3 19.1 1.0 O1 A:XDZ609 3.4 27.3 0.7 CE1 A:PHE267 3.8 14.5 1.0 CD2 A:TYR383 3.9 27.0 1.0 CE2 A:TYR383 4.1 27.3 1.0 N1 A:XDZ609 4.1 18.6 0.7 C19 A:XDZ609 4.2 19.6 0.7 CE1 A:PHE387 4.2 18.2 1.0 CD1 A:PHE267 4.3 13.3 1.0 OH A:TYR466 4.3 23.2 1.0 SD A:MET419 4.4 41.4 1.0 CD2 A:LEU428 4.5 27.8 1.0 CD2 A:PHE387 4.6 17.6 1.0 CD1 A:LEU428 4.7 25.6 1.0 CG A:TYR383 4.8 24.2 1.0 CD2 A:LEU408 4.8 20.0 1.0 C14 A:XDZ609 4.8 19.6 0.7 CZ A:PHE267 4.9 14.9 1.0

A.Kumar, J.M.H.Ehrler, S.Ziegler, L.Doetsch, E.Proschak, S.Knapp, Structural Genomics Consortium (Sgc). Soluble Epoxide Hydrolase in Complex with Epoxykinin To Be Published.