Magnesium 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:

Fluorine	(F)	2 atoms
Chlorine	(Cl)	3 atoms
Sodium	(Na)	1 atom

The binding sites of Magnesium 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 Magnesium atom.
In total 2 binding sites of Magnesium 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 Magnesium binding site number: 1; 2;

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg301 b:8.1 occ:1.00 O6 A:7JJ303 2.1 5.8 1.0 OD2 A:ASP169 2.1 8.9 1.0 OD1 A:ASP141 2.1 10.1 1.0 N16 A:7JJ303 2.2 7.2 1.0 OD1 A:ASN170 2.2 9.5 1.0 O A:HOH413 2.3 11.4 1.0 C3 A:7JJ303 2.9 8.5 1.0 C1 A:7JJ303 2.9 8.7 1.0 CG A:ASP141 3.1 9.4 1.0 CG A:ASN170 3.2 10.7 1.0 CG A:ASP169 3.2 9.1 1.0 C17 A:7JJ303 3.2 9.0 1.0 OD2 A:ASP141 3.3 11.3 1.0 ND2 A:ASN170 3.5 7.1 1.0 CB A:ASP169 3.8 8.1 1.0 OE2 A:GLU199 4.1 8.2 1.0 O A:HOH444 4.2 11.5 1.0 OD1 A:ASP169 4.2 8.8 1.0 C5 A:7JJ303 4.2 8.3 1.0 C2 A:7JJ303 4.3 7.6 1.0 CB A:ASP141 4.4 11.7 1.0 O A:MET40 4.5 15.1 1.0 N18 A:7JJ303 4.5 8.4 1.0 CB A:ASN170 4.5 9.9 1.0 O A:ASP141 4.7 11.7 1.0 NZ A:LYS46 4.8 9.1 1.0 OE1 A:GLU199 4.8 14.5 1.0 CA A:ASP141 4.8 7.7 1.0 CD A:GLU199 4.9 12.4 1.0 C19 A:7JJ303 5.0 9.2 1.0 C A:ASP169 5.0 6.8 1.0

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg301 b:9.9 occ:1.00 O6 B:7JJ303 2.1 4.7 1.0 N16 B:7JJ303 2.1 12.0 1.0 OD1 B:ASP141 2.2 10.0 1.0 OD2 B:ASP169 2.2 11.0 1.0 OD1 B:ASN170 2.2 10.8 1.0 O B:HOH432 2.3 8.8 1.0 C3 B:7JJ303 2.8 7.2 1.0 C1 B:7JJ303 2.9 10.6 1.0 CG B:ASP141 3.1 11.0 1.0 CG B:ASN170 3.2 11.0 1.0 C17 B:7JJ303 3.2 9.2 1.0 CG B:ASP169 3.3 8.5 1.0 OD2 B:ASP141 3.4 10.1 1.0 ND2 B:ASN170 3.5 11.1 1.0 CB B:ASP169 3.9 7.3 1.0 C5 B:7JJ303 4.1 7.7 1.0 OE2 B:GLU199 4.2 6.3 1.0 C2 B:7JJ303 4.2 8.8 1.0 OD1 B:ASP169 4.3 10.7 1.0 O B:HOH431 4.3 12.6 1.0 O B:MET40 4.3 13.3 1.0 N18 B:7JJ303 4.5 11.0 1.0 CB B:ASP141 4.5 9.6 1.0 CB B:ASN170 4.5 16.1 1.0 OE1 B:GLU199 4.6 6.2 1.0 NZ B:LYS46 4.7 13.2 1.0 O B:ASP141 4.7 11.6 1.0 CD B:GLU199 4.8 7.9 1.0 CA B:ASP141 4.9 8.1 1.0 C19 B:7JJ303 4.9 11.4 1.0 C B:ASP169 5.0 12.5 1.0

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