Fluorine in PDB 5pa2: Humanized Rat Comt in Complex with 7-Fluoro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One

All present enzymatic activity of Humanized Rat Comt in Complex with 7-Fluoro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One:
2.1.1.6;

The structure of Humanized Rat Comt in Complex with 7-Fluoro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One, PDB code: 5pa2 was solved by A.Ehler, C.Lerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.39 / 1.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.667, 54.435, 81.363, 90.00, 90.00, 90.00
R / Rfree (%)	12.7 / 15.5

The structure of Humanized Rat Comt in Complex with 7-Fluoro-6-(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 7-Fluoro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One (pdb code 5pa2). 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 7-Fluoro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One, PDB code: 5pa2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Humanized Rat Comt in Complex with 7-Fluoro-6-(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 7-Fluoro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:F305 b:8.9 occ:1.00 F20 A:7JU305 0.0 8.9 1.0 C1 A:7JU305 1.3 8.0 1.0 C6 A:7JU305 2.3 7.7 1.0 C2 A:7JU305 2.4 8.3 1.0 O7 A:7JU305 2.7 8.4 1.0 C8 A:7JU305 2.9 8.7 1.0 C14 A:7JU305 2.9 8.7 1.0 OE2 A:GLU199 2.9 8.7 1.0 CD1 A:LEU198 3.0 15.4 1.0 CD A:GLU199 3.4 8.9 1.0 ND2 A:ASN170 3.5 9.0 1.0 OE1 A:GLU199 3.5 9.0 1.0 C5 A:7JU305 3.6 7.9 1.0 C3 A:7JU305 3.6 8.7 1.0 CZ2 A:TRP38 3.7 11.6 1.0 CH2 A:TRP38 3.7 11.8 1.0 C15 A:7JU305 4.1 9.8 1.0 C18 A:7JU305 4.1 10.0 1.0 C4 A:7JU305 4.1 8.3 1.0 CG A:LEU198 4.4 13.1 1.0 CG A:GLU199 4.4 9.0 1.0 CG A:ASN170 4.4 8.3 1.0 CB A:MET40 4.5 9.0 1.0 O A:VAL173 4.5 9.5 1.0 CD A:PRO174 4.6 9.4 1.0 N12 A:7JU305 4.7 8.0 1.0 OD1 A:ASN170 4.7 8.2 1.0 MG A:MG301 4.8 8.2 1.0 CA A:MET40 4.8 8.6 1.0 C16 A:7JU305 4.9 10.6 1.0 CD2 A:LEU198 4.9 14.7 1.0 C17 A:7JU305 5.0 10.4 1.0

Fluorine binding site 2 out of 2 in the Humanized Rat Comt in Complex with 7-Fluoro-6-(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 7-Fluoro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:F305 b:12.5 occ:1.00 F19 A:7JU305 0.0 12.5 1.0 C16 A:7JU305 1.4 10.6 1.0 C15 A:7JU305 2.3 9.8 1.0 C17 A:7JU305 2.4 10.4 1.0 C4 A:D1D307 3.4 15.6 0.5 S4 A:D1D307 3.4 17.5 0.5 C14 A:7JU305 3.6 8.7 1.0 C18 A:7JU305 3.6 10.0 1.0 S1 A:D1D307 4.1 18.5 0.5 C8 A:7JU305 4.1 8.7 1.0 C3 A:D1D307 4.7 16.9 0.5

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