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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 5pa2:

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:

Fluorine (F) 2 atoms
Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Humanized Rat Comt in Complex with 7-Fluoro-6-(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One, PDB code: 5pa2:

Chlorine binding site 1 out of 1 in 5pa2

Go back to Chlorine Binding Sites List in 5pa2
Chlorine binding site 1 out of 1 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 Chlorine with other atoms in the Cl 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:Cl302

b:18.1
occ:1.00
 O A:HOH555 2.8 27.5 1.0
O A:HOH643 3.1 34.8 1.0
O A:HOH561 3.3 23.7 1.0
N A:TYR200 3.4 10.2 1.0
N A:ASP44 3.4 11.8 1.0
O A:HOH484 3.5 16.3 1.0
N A:ALA45 3.6 12.4 1.0
CA A:GLU199 4.0 9.0 1.0
CB A:ALA45 4.1 16.4 1.0
C A:GLY43 4.1 10.3 1.0
CD1 A:TYR200 4.2 14.3 1.0
CA A:TYR200 4.2 11.2 1.0
CA A:ASP44 4.2 12.2 1.0
CA A:GLY43 4.2 10.2 1.0
C A:GLU199 4.2 9.2 1.0
O A:HOH619 4.3 33.5 1.0
C A:ASP44 4.4 11.8 1.0
CB A:ASP44 4.4 14.3 1.0
O A:HOH584 4.4 39.6 1.0
CE1 A:TYR200 4.4 15.5 1.0
CA A:ALA45 4.5 13.4 1.0
CB A:GLU199 4.6 8.7 1.0
CG A:TYR200 4.8 12.0 1.0
O A:LEU198 4.8 10.5 1.0

Reference:

C.Lerner, R.Jakob-Roetne, K.Groebke-Zbinden, B.Buettelmann, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Fri Jul 26 15:05:38 2024

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