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Chlorine in PDB 5pa3: Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One

Enzymatic activity of Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One

All present enzymatic activity of Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One:
2.1.1.6;

Protein crystallography data

The structure of Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One, PDB code: 5pa3 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) 44.64 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.577, 53.503, 80.997, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 20.8

Other elements in 5pa3:

The structure of Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Potassium (K) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One (pdb code 5pa3). 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 Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One, PDB code: 5pa3:

Chlorine binding site 1 out of 1 in 5pa3

Go back to Chlorine Binding Sites List in 5pa3
Chlorine binding site 1 out of 1 in the Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 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 Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:23.9
occ:1.00
 O A:HOH590 3.1 35.9 1.0
N A:TYR200 3.2 17.7 1.0
O A:HOH530 3.2 25.8 1.0
N A:ASP44 3.4 16.5 1.0
N A:ALA45 3.5 16.2 1.0
O A:HOH468 3.6 19.7 1.0
CA A:GLU199 4.0 15.1 1.0
CA A:TYR200 4.0 17.8 1.0
CD1 A:TYR200 4.0 17.7 1.0
CB A:ALA45 4.1 17.6 1.0
C A:GLU199 4.1 15.8 1.0
CA A:ASP44 4.1 17.6 1.0
C A:GLY43 4.2 15.7 1.0
CB A:ASP44 4.2 18.7 1.0
CA A:GLY43 4.2 15.1 1.0
CE1 A:TYR200 4.3 18.9 1.0
C A:ASP44 4.3 16.2 1.0
CA A:ALA45 4.4 16.4 1.0
CG A:TYR200 4.7 17.2 1.0
CB A:GLU199 4.7 14.3 1.0
O A:LEU198 4.7 15.4 1.0
O A:HOH612 4.7 39.9 1.0
O A:HOH411 4.8 33.3 1.0
CB A:TYR200 5.0 17.1 1.0
N A:GLU199 5.0 15.4 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: Sat Jul 12 07:11:07 2025

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