Fluorine in PDB 7xru: Drimenyl Diphosphate Synthase D303E From Streptomyces Showdoensis in Complex with 2-Fluorofarnesyl Diphosphate (2F-Fpp) and MG2+

The structure of Drimenyl Diphosphate Synthase D303E From Streptomyces Showdoensis in Complex with 2-Fluorofarnesyl Diphosphate (2F-Fpp) and MG2+, PDB code: 7xru was solved by X.M.Pan, W.Y.Du, Q.Yang, B.Zhang, L.B.Dong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.51 / 2.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	51.35, 113.78, 179.81, 90, 90, 90
R / Rfree (%)	18.6 / 23.1

The structure of Drimenyl Diphosphate Synthase D303E From Streptomyces Showdoensis in Complex with 2-Fluorofarnesyl Diphosphate (2F-Fpp) and MG2+ also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Fluorine atom in the Drimenyl Diphosphate Synthase D303E From Streptomyces Showdoensis in Complex with 2-Fluorofarnesyl Diphosphate (2F-Fpp) and MG2+ (pdb code 7xru). 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 Drimenyl Diphosphate Synthase D303E From Streptomyces Showdoensis in Complex with 2-Fluorofarnesyl Diphosphate (2F-Fpp) and MG2+, PDB code: 7xru:

Fluorine binding site 1 out of 1 in the Drimenyl Diphosphate Synthase D303E From Streptomyces Showdoensis in Complex with 2-Fluorofarnesyl Diphosphate (2F-Fpp) and MG2+


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Drimenyl Diphosphate Synthase D303E From Streptomyces Showdoensis in Complex with 2-Fluorofarnesyl Diphosphate (2F-Fpp) and MG2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:39.9 occ:1.00 F A:2CF601 0.0 39.9 1.0 C1 A:2CF601 1.4 40.9 1.0 C2 A:2CF601 2.4 44.0 1.0 C15 A:2CF601 2.4 49.0 1.0 H5A A:2CF601 2.4 50.7 1.0 H15 A:2CF601 2.5 58.8 1.0 H6 A:2CF601 2.7 54.8 1.0 C5 A:2CF601 2.9 42.2 1.0 O1A A:2CF601 3.0 47.9 1.0 C6 A:2CF601 3.0 45.6 1.0 C3 A:2CF601 3.1 44.3 1.0 H15A A:2CF601 3.2 58.8 1.0 O A:ALA498 3.2 24.9 1.0 CA A:GLY499 3.3 30.6 1.0 H3A A:2CF601 3.5 53.2 1.0 C4 A:2CF601 3.6 45.2 1.0 CE1 A:TYR505 3.7 25.7 1.0 H4 A:2CF601 3.7 54.2 1.0 O A:HOH790 3.8 32.0 1.0 H5 A:2CF601 3.8 50.7 1.0 CE2 A:PHE248 3.8 26.2 1.0 H3 A:2CF601 3.9 53.2 1.0 OH A:TYR505 4.0 30.6 1.0 C A:ALA498 4.0 28.3 1.0 H4A A:2CF601 4.0 54.2 1.0 N A:GLY499 4.1 29.6 1.0 C7 A:2CF601 4.1 49.2 1.0 CZ3 A:TRP393 4.1 38.2 1.0 CZ A:PHE248 4.1 28.9 1.0 CZ A:TYR505 4.2 28.2 1.0 CE3 A:TRP393 4.2 37.5 1.0 C A:GLY499 4.2 27.2 1.0 O A:HOH703 4.3 64.4 1.0 H4B A:2CF601 4.3 54.2 1.0 PA A:2CF601 4.5 48.4 1.0 H8 A:2CF601 4.5 59.3 1.0 CD1 A:TYR505 4.6 22.4 1.0 O A:GLY499 4.7 29.1 1.0 OB4 A:2CF601 4.8 46.8 1.0 H14A A:2CF601 4.8 59.9 1.0 C8 A:2CF601 4.9 49.4 1.0

X.Pan, W.Du, X.Zhang, X.Lin, F.R.Li, Q.Yang, H.Wang, J.D.Rudolf, B.Zhang, L.B.Dong. Discovery, Structure, and Mechanism of A Class II Sesquiterpene Cyclase. J.Am.Chem.Soc. V. 144 22067 2022.
ISSN: ESSN 1520-5126
PubMed: 36416740
DOI: 10.1021/JACS.2C09412