Fluorine in PDB 2vd1: Complex Structure of Prostaglandin D2 Synthase at 2.25A.

All present enzymatic activity of Complex Structure of Prostaglandin D2 Synthase at 2.25A.:
5.3.99.2;

The structure of Complex Structure of Prostaglandin D2 Synthase at 2.25A., PDB code: 2vd1 was solved by M.Hohwy, L.Spadola, B.Lundquist, K.Von Wachenfeldt, S.Persdotter, P.Hawtin, J.Dahmen, I.Groth-Clausen, R.H.A.Folmer, K.Edman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.25
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	123.521, 123.521, 106.289, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 25.5

The structure of Complex Structure of Prostaglandin D2 Synthase at 2.25A. also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Complex Structure of Prostaglandin D2 Synthase at 2.25A. (pdb code 2vd1). 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 Complex Structure of Prostaglandin D2 Synthase at 2.25A., PDB code: 2vd1:

Fluorine binding site 1 out of 1 in the Complex Structure of Prostaglandin D2 Synthase at 2.25A.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex Structure of Prostaglandin D2 Synthase at 2.25A. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1200 b:42.5 occ:1.00 F15 B:D281200 0.0 42.5 1.0 C12 B:D281200 1.3 41.4 1.0 C10 B:D281200 2.4 42.5 1.0 C9 B:D281200 2.4 40.0 1.0 OH B:TYR152 2.4 12.8 1.0 C13 B:D281200 2.8 39.9 1.0 OD1 B:ASP96 3.1 12.7 1.0 CB B:MET99 3.2 17.7 1.0 CZ B:TYR152 3.4 15.4 1.0 CG B:MET99 3.5 17.2 1.0 C5 B:D281200 3.6 41.2 1.0 C6 B:D281200 3.6 42.1 1.0 NH1 B:ARG14 4.0 13.6 1.0 NH2 B:ARG14 4.0 20.4 1.0 CZ B:ARG14 4.0 17.8 1.0 C2 B:D281200 4.1 42.8 1.0 SG B:CYS156 4.1 10.6 1.0 CE1 B:TYR152 4.2 16.9 1.0 CE2 B:TYR152 4.2 15.6 1.0 CG B:ASP96 4.3 13.4 1.0 O B:HOH2045 4.3 10.8 1.0 CA B:ASP96 4.6 12.8 1.0 CA B:MET99 4.6 18.4 1.0 NE B:ARG14 4.7 18.8 1.0 CG B:ARG14 4.8 14.2 1.0 CB B:ASP96 4.9 12.6 1.0 O B:ASP96 5.0 13.7 1.0

M.Hohwy, L.Spadola, B.Lundquist, P.Hawtin, J.Dahmen, I.Groth-Clausen, E.Nilsson, S.Persdotter, K.Von Wachenfeldt, R.H.A.Folmer, K.Edman. Novel Prostaglandin D Synthase Inhibitors Generated By Fragment-Based Drug Design. J.Med.Chem. V. 51 2178 2008.
ISSN: ISSN 0022-2623
PubMed: 18341273
DOI: 10.1021/JM701509K