Bromine 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
Chlorine	(Cl)	1 atom
Sodium	(Na)	2 atoms

The binding sites of Bromine 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 Bromine atom.
In total only one binding site of Bromine was determined in the Humanized Rat Comt in Complex with 6-Bromo-3-Chloroquinolin-8-Ol, PDB code: 5pa7:

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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:Br302 b:74.4 occ:1.00 BR1 A:7JX302 0.0 74.4 1.0 C2 A:7JX302 1.9 58.7 1.0 C1 A:7JX302 2.9 52.9 1.0 C3 A:7JX302 2.9 55.6 1.0 SD A:MET201 3.8 59.3 1.0 CE A:MET201 4.1 61.5 1.0 C4 A:7JX302 4.2 56.8 1.0 CZ2 A:TRP38 4.2 44.4 1.0 C6 A:7JX302 4.2 56.8 1.0 CH2 A:TRP38 4.3 48.9 1.0 CD A:PRO174 4.3 47.8 1.0 C5 A:7JX302 4.7 52.5 1.0 CG1 A:VAL173 4.8 40.5 1.0 CD1 A:LEU198 4.9 59.4 1.0 N A:PRO174 5.0 47.8 1.0

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