Potassium in PDB 5pa3: 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;

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

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
Chlorine	(Cl)	1 atom

The binding sites of Potassium 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 Potassium atom.
In total 2 binding sites of Potassium where determined in the Humanized Comt in Complex with 8-Hydroxy-6-[2-(Methoxymethyl)Phenyl]- 3H-Quinazolin-4-One, PDB code: 5pa3:
Jump to Potassium binding site number: 1; 2;

Potassium binding site 1 out of 2 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 Potassium with other atoms in the K 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:K305 b:21.4 occ:1.00 O A:PHE189 2.5 23.3 1.0 O A:SER186 2.6 17.8 1.0 O A:HOH577 2.7 35.3 1.0 O A:ARG184 2.8 20.6 1.0 O A:VAL183 2.8 16.6 1.0 O A:HOH564 2.8 19.8 1.0 C A:ARG184 3.4 18.3 1.0 C A:SER186 3.6 18.6 1.0 C A:PHE189 3.7 21.1 1.0 N A:SER186 3.8 18.0 1.0 CA A:ARG184 3.9 17.6 1.0 C A:VAL183 3.9 15.5 1.0 N A:GLY185 4.2 19.9 1.0 C A:GLY185 4.3 21.4 1.0 CA A:SER186 4.3 17.3 1.0 N A:ARG184 4.4 16.7 1.0 SG A:CYS191 4.4 20.7 1.0 CA A:PHE189 4.5 18.2 1.0 N A:SER187 4.6 19.2 1.0 CB A:PHE189 4.6 17.1 1.0 N A:PHE189 4.6 17.8 1.0 CA A:GLY185 4.6 19.1 1.0 N A:GLU190 4.7 20.1 1.0 CA A:GLU190 4.7 21.8 1.0 CA A:SER187 4.8 20.9 1.0 N A:CYS191 4.9 17.7 1.0 CB A:SER186 4.9 18.0 1.0 O A:GLY185 4.9 21.9 1.0

Potassium binding site 2 out of 2 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 Potassium with other atoms in the K binding site number 2 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:K306 b:33.7 occ:1.00 O A:SER58 2.6 17.8 1.0 O A:HOH500 2.7 34.6 1.0 OG A:SER60 2.7 23.1 1.0 O A:HOH552 2.9 23.3 1.0 O A:HOH566 3.2 31.3 1.0 N A:SER60 3.6 17.5 1.0 C A:SER58 3.8 16.5 1.0 CB A:SER60 3.9 19.8 1.0 C A:PRO59 4.1 16.8 1.0 CA A:SER60 4.2 17.0 1.0 CA A:PRO59 4.4 16.9 1.0 O A:HOH505 4.6 26.7 1.0 N A:PRO59 4.6 16.7 1.0 CB A:SER58 4.6 17.4 0.5 O A:HOH429 4.6 24.9 1.0 OG A:SER58 4.6 19.8 0.5 CB A:SER58 4.7 18.5 0.5 O A:PRO59 4.7 16.5 1.0 O A:TYR57 4.7 18.1 1.0 CA A:SER58 4.9 16.8 0.5 CA A:SER58 4.9 17.3 0.5

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