Fluorine in PDB 5p9r: Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One

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

The structure of Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One, PDB code: 5p9r 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)	45.13 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.267, 159.965, 67.750, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 25.4

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

Magnesium	(Mg)	2 atoms
Chlorine	(Cl)	3 atoms
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the Humanized Rat Comt in Complex with 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One (pdb code 5p9r). 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-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One, PDB code: 5p9r:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Humanized Rat Comt in Complex with 5-Chloro-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 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:9.7 occ:1.00 F14 A:7JJ303 0.0 9.7 1.0 C11 A:7JJ303 1.4 7.3 1.0 C15 A:7JJ303 2.4 9.4 1.0 C10 A:7JJ303 2.4 11.3 1.0 CD2 B:LEU198 3.0 13.0 1.0 F14 B:7JJ303 3.3 9.6 1.0 C11 B:7JJ303 3.3 14.6 1.0 CZ2 B:TRP38 3.6 11.7 1.0 C9 A:7JJ303 3.7 8.2 1.0 C12 A:7JJ303 3.7 10.9 1.0 C15 B:7JJ303 3.7 10.9 1.0 C10 B:7JJ303 3.8 11.0 1.0 CE2 B:TRP38 3.9 7.5 1.0 CG B:MET201 3.9 13.4 1.0 CG B:LEU198 3.9 12.5 1.0 CH2 B:TRP38 4.1 10.1 1.0 C13 A:7JJ303 4.2 6.9 1.0 NE1 B:TRP38 4.2 9.8 1.0 CE B:MET201 4.3 20.2 1.0 C12 B:7JJ303 4.4 12.0 1.0 C9 B:7JJ303 4.5 13.3 1.0 CD2 B:TRP38 4.6 13.0 1.0 CD1 B:LEU198 4.6 10.4 1.0 SD B:MET201 4.6 15.4 1.0 CD2 A:LEU198 4.7 16.8 1.0 CZ3 B:TRP38 4.8 9.5 1.0 C13 B:7JJ303 4.8 7.4 1.0 CE3 B:TRP38 5.0 10.9 1.0 CD1 B:TRP38 5.0 7.8 1.0

Fluorine binding site 2 out of 2 in the Humanized Rat Comt in Complex with 5-Chloro-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 5-Chloro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:F303 b:9.6 occ:1.00 F14 B:7JJ303 0.0 9.6 1.0 C11 B:7JJ303 1.4 14.6 1.0 C15 B:7JJ303 2.4 10.9 1.0 C10 B:7JJ303 2.4 11.0 1.0 CD2 A:LEU198 3.0 16.8 1.0 F14 A:7JJ303 3.3 9.7 1.0 C11 A:7JJ303 3.4 7.3 1.0 C15 A:7JJ303 3.6 9.4 1.0 C9 B:7JJ303 3.7 13.3 1.0 C12 B:7JJ303 3.7 12.0 1.0 CZ2 A:TRP38 3.7 7.0 1.0 CG A:MET201 3.8 16.4 1.0 CG A:LEU198 3.8 12.2 1.0 CE2 A:TRP38 3.9 7.4 1.0 C10 A:7JJ303 4.0 11.3 1.0 NE1 A:TRP38 4.1 11.6 1.0 C13 B:7JJ303 4.2 7.4 1.0 CH2 A:TRP38 4.2 8.5 1.0 C12 A:7JJ303 4.3 10.9 1.0 SD A:MET201 4.4 17.2 1.0 CE A:MET201 4.5 18.2 1.0 CD2 A:TRP38 4.6 6.1 1.0 CD1 A:LEU198 4.6 11.0 1.0 C9 A:7JJ303 4.6 8.2 1.0 C13 A:7JJ303 4.8 6.9 1.0 CD2 B:LEU198 4.8 13.0 1.0 CD1 A:TRP38 4.9 12.6 1.0 CZ3 A:TRP38 4.9 11.6 1.0 CB A:MET201 4.9 10.9 1.0

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