Sodium in PDB 5pa7: Humanized Rat Comt in Complex with 6-Bromo-3-Chloroquinolin-8-Ol

All present enzymatic activity of Humanized Rat Comt in Complex with 6-Bromo-3-Chloroquinolin-8-Ol:
2.1.1.6;

The structure of Humanized Rat Comt in Complex with 6-Bromo-3-Chloroquinolin-8-Ol, PDB code: 5pa7 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)	45.20 / 2.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.185, 60.105, 147.614, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 24.6

The structure of Humanized Rat Comt in Complex with 6-Bromo-3-Chloroquinolin-8-Ol also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Bromine	(Br)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Sodium atom in the Humanized Rat Comt in Complex with 6-Bromo-3-Chloroquinolin-8-Ol (pdb code 5pa7). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Humanized Rat Comt in Complex with 6-Bromo-3-Chloroquinolin-8-Ol, PDB code: 5pa7:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Humanized Rat Comt in Complex with 6-Bromo-3-Chloroquinolin-8-Ol


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Humanized Rat Comt in Complex with 6-Bromo-3-Chloroquinolin-8-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:Na303 b:61.1 occ:1.00 O A:PHE189 2.8 64.5 1.0 O A:VAL183 2.8 55.1 1.0 O A:ARG184 2.9 60.3 1.0 O A:HOH441 2.9 54.4 1.0 O A:HOH437 3.0 56.1 1.0 O A:SER186 3.0 51.1 1.0 C A:ARG184 3.4 56.6 1.0 CA A:ARG184 3.5 53.5 1.0 C A:PHE189 3.7 56.8 1.0 C A:VAL183 3.8 51.5 1.0 SG A:CYS191 4.0 61.4 1.0 C A:SER186 4.0 59.6 1.0 N A:SER186 4.1 61.0 1.0 N A:ARG184 4.1 49.2 1.0 N A:GLY185 4.4 62.2 1.0 CA A:GLU190 4.4 63.2 1.0 N A:CYS191 4.5 54.3 1.0 N A:GLU190 4.5 57.1 1.0 C A:GLY185 4.6 62.8 1.0 CA A:SER186 4.6 57.8 1.0 CA A:PHE189 4.7 56.8 1.0 CB A:PHE189 4.7 56.6 1.0 CB A:ARG184 4.8 54.7 1.0 CB A:CYS191 4.8 48.5 1.0 N A:PHE189 4.9 63.1 1.0 C A:GLU190 4.9 60.0 1.0 CA A:GLY185 5.0 60.9 1.0 N A:SER187 5.0 59.4 1.0

Sodium binding site 2 out of 2 in the Humanized Rat Comt in Complex with 6-Bromo-3-Chloroquinolin-8-Ol


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Humanized Rat Comt in Complex with 6-Bromo-3-Chloroquinolin-8-Ol within 5.0Å range: probe atom residue distance (Å) B Occ B:Na302 b:46.5 occ:1.00 O B:PHE189 2.6 45.8 1.0 O B:SER186 2.7 51.1 1.0 O B:ARG184 2.7 45.3 1.0 O B:VAL183 2.8 36.5 1.0 O B:HOH440 2.9 43.2 1.0 O B:HOH442 2.9 57.8 1.0 C B:ARG184 3.3 51.9 1.0 C B:SER186 3.5 55.5 1.0 N B:SER186 3.6 49.1 1.0 CA B:ARG184 3.7 46.7 1.0 C B:PHE189 3.7 40.9 1.0 C B:VAL183 3.8 44.3 1.0 CA B:SER186 4.1 51.9 1.0 N B:GLY185 4.2 52.6 1.0 C B:GLY185 4.2 46.1 1.0 N B:ARG184 4.3 47.9 1.0 CA B:PHE189 4.4 38.2 1.0 N B:PHE189 4.4 37.9 1.0 SG B:CYS191 4.4 47.3 1.0 N B:SER187 4.4 54.1 1.0 CB B:PHE189 4.5 35.1 1.0 CA B:GLY185 4.7 44.6 1.0 N B:GLU190 4.7 37.9 1.0 OE1 B:GLU190 4.7 87.1 1.0 CA B:SER187 4.7 49.6 1.0 CA B:GLU190 4.8 41.8 1.0 CB B:SER186 4.9 50.5 1.0 O B:GLY185 4.9 45.8 1.0 CB B:ARG184 5.0 41.6 1.0

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