Fluorine in PDB 6ztc: Crystal Structure of Prostaglandin D2 Synthase in Complex with Fragment 1A at 1.84A Resolution.

All present enzymatic activity of Crystal Structure of Prostaglandin D2 Synthase in Complex with Fragment 1A at 1.84A Resolution.:
2.5.1.18; 5.3.99.2;

The structure of Crystal Structure of Prostaglandin D2 Synthase in Complex with Fragment 1A at 1.84A Resolution., PDB code: 6ztc was solved by D.O.Somers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.84
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.071, 68.163, 68.517, 90, 96.7, 90
R / Rfree (%)	16.4 / 22.7

The structure of Crystal Structure of Prostaglandin D2 Synthase in Complex with Fragment 1A at 1.84A Resolution. also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Prostaglandin D2 Synthase in Complex with Fragment 1A at 1.84A Resolution. (pdb code 6ztc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Prostaglandin D2 Synthase in Complex with Fragment 1A at 1.84A Resolution., PDB code: 6ztc:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Prostaglandin D2 Synthase in Complex with Fragment 1A at 1.84A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Prostaglandin D2 Synthase in Complex with Fragment 1A at 1.84A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:35.1 occ:1.00 F19 A:QPN203 0.0 35.1 1.0 C18 A:QPN203 1.3 31.3 1.0 C20 A:QPN203 2.3 29.6 1.0 C17 A:QPN203 2.4 29.3 1.0 NH2 A:ARG14 2.9 43.2 1.0 OG A:SER100 3.2 30.4 1.0 N A:SER100 3.2 25.6 1.0 C A:MET99 3.2 26.5 1.0 O A:MET99 3.3 21.9 1.0 CA A:SER100 3.3 25.2 1.0 CB A:MET99 3.4 22.9 1.0 CZ A:ARG14 3.5 33.3 1.0 C14 A:QPN203 3.6 33.2 1.0 C16 A:QPN203 3.6 29.1 1.0 NE A:ARG14 3.7 35.8 1.0 CB A:SER100 3.8 27.5 1.0 NE1 A:TRP104 3.9 32.4 1.0 O A:HOH374 3.9 26.4 1.0 CA A:MET99 4.0 22.3 1.0 C15 A:QPN203 4.1 29.8 1.0 O A:ASP96 4.1 21.4 1.0 OD1 A:ASP96 4.2 22.9 1.0 O A:HOH337 4.3 39.7 1.0 O A:HOH386 4.5 34.1 1.0 NH1 A:ARG14 4.5 34.5 1.0 C A:SER100 4.6 28.5 1.0 CD1 A:TRP104 4.6 35.6 1.0 N13 A:QPN203 4.7 35.3 1.0 CG A:MET99 4.8 23.1 1.0 CE2 A:TRP104 4.8 34.9 1.0 CG A:ARG14 4.8 23.9 1.0 CG A:ASP96 4.8 22.1 1.0 CD A:ARG14 4.9 30.6 1.0 N A:MET99 5.0 23.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Prostaglandin D2 Synthase in Complex with Fragment 1A at 1.84A Resolution.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Prostaglandin D2 Synthase in Complex with Fragment 1A at 1.84A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:34.3 occ:1.00 F19 B:QPN202 0.0 34.3 1.0 C18 B:QPN202 1.4 34.8 1.0 C17 B:QPN202 2.4 28.0 1.0 C20 B:QPN202 2.4 29.4 1.0 NH2 B:ARG14 2.6 46.3 1.0 OG B:SER100 3.2 26.7 1.0 CZ B:ARG14 3.2 38.2 1.0 N B:SER100 3.4 19.8 1.0 C B:MET99 3.4 23.6 1.0 NE B:ARG14 3.5 41.0 1.0 O B:MET99 3.5 22.8 1.0 CA B:SER100 3.5 23.2 1.0 C14 B:QPN202 3.6 28.1 1.0 C16 B:QPN202 3.6 29.8 1.0 CB B:MET99 3.6 19.8 1.0 NE1 B:TRP104 3.9 20.2 1.0 O B:HOH346 3.9 26.4 1.0 CB B:SER100 4.0 22.1 1.0 NH1 B:ARG14 4.1 38.6 1.0 C15 B:QPN202 4.1 30.8 1.0 CA B:MET99 4.2 21.2 1.0 O B:HOH372 4.3 38.1 1.0 OD1 B:ASP96 4.4 23.6 1.0 CD1 B:TRP104 4.4 22.3 1.0 O B:ASP96 4.4 18.5 1.0 CG B:ARG14 4.6 22.8 1.0 CD B:ARG14 4.6 29.3 1.0 O B:HOH404 4.6 30.3 1.0 N13 B:QPN202 4.7 27.8 1.0 CE2 B:TRP104 4.8 21.8 1.0 C B:SER100 4.8 23.3 1.0 CG B:MET99 4.9 19.5 1.0 CG B:ASP96 5.0 22.6 1.0

C.A.Schulte, D.N.Deaton, Y.Do, R.Gampe, J.H.Guss, J.Holt, M.R.Jeune, K.Kahler, H.F.Kramer, P.N.Mortenson, C.Musetti, R.Nolte, G.E.Peckham, K.G.Petrov, B.L.Pietrak, C.Poole, D.J.Price, C.Richardson, G.Saxty, T.L.Smalley, D.O.Somers, E.L.Stewart, J.D.Stuart, S.A.Thomson, H.Hobbs, S.Hodgeson, J.Le, A.Hancock. A Knowledge-Based, Structural-Aided Discovery of A Novel Class of 2-Phenylimidazo[1,2-A]Pyridine-6-Carboxamide H-Pgds Inhibitors To Be Published.