Fluorine in PDB 5p9p: Humanized Rat Comt in Complex with 5,6-Bis(4-Fluorophenyl)-8-Hydroxy- 3H-Quinazolin-4-One

All present enzymatic activity of Humanized Rat Comt in Complex with 5,6-Bis(4-Fluorophenyl)-8-Hydroxy- 3H-Quinazolin-4-One:
2.1.1.6;

The structure of Humanized Rat Comt in Complex with 5,6-Bis(4-Fluorophenyl)-8-Hydroxy- 3H-Quinazolin-4-One, PDB code: 5p9p was solved by A.Ehler, R.Jakob-Roetne, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.42 / 1.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.722, 54.617, 81.350, 90.00, 90.00, 90.00
R / Rfree (%)	14.3 / 16.4

The structure of Humanized Rat Comt in Complex with 5,6-Bis(4-Fluorophenyl)-8-Hydroxy- 3H-Quinazolin-4-One also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Humanized Rat Comt in Complex with 5,6-Bis(4-Fluorophenyl)-8-Hydroxy- 3H-Quinazolin-4-One (pdb code 5p9p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Humanized Rat Comt in Complex with 5,6-Bis(4-Fluorophenyl)-8-Hydroxy- 3H-Quinazolin-4-One, PDB code: 5p9p:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Humanized Rat Comt in Complex with 5,6-Bis(4-Fluorophenyl)-8-Hydroxy- 3H-Quinazolin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Humanized Rat Comt in Complex with 5,6-Bis(4-Fluorophenyl)-8-Hydroxy- 3H-Quinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:12.4 occ:1.00 F14 A:7JG306 0.0 12.4 1.0 C11 A:7JG306 1.4 10.6 1.0 C10 A:7JG306 2.4 9.8 1.0 C15 A:7JG306 2.4 11.8 1.0 C12 A:7JG306 3.6 10.2 1.0 C9 A:7JG306 3.6 8.8 1.0 C13 A:7JG306 4.1 8.6 1.0 CD2 A:LEU198 5.0 11.9 1.0

Fluorine binding site 2 out of 2 in the Humanized Rat Comt in Complex with 5,6-Bis(4-Fluorophenyl)-8-Hydroxy- 3H-Quinazolin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Humanized Rat Comt in Complex with 5,6-Bis(4-Fluorophenyl)-8-Hydroxy- 3H-Quinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:17.1 occ:1.00 F26 A:7JG306 0.0 17.1 1.0 C23 A:7JG306 1.4 13.3 1.0 C22 A:7JG306 2.3 11.3 1.0 C24 A:7JG306 2.4 12.9 1.0 C21 A:7JG306 3.6 9.9 1.0 C25 A:7JG306 3.7 10.3 1.0 CH2 A:TRP143 3.8 14.8 1.0 CZ3 A:TRP143 4.1 13.6 1.0 C8 A:7JG306 4.1 9.3 1.0 O A:HOH683 4.3 32.6 1.0 CZ2 A:TRP143 5.0 14.1 1.0

C.Lerner, R.Jakob-Roetne, K.Groebke-Zbinden, B.Buettelmann, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.