Chlorine in PDB 5p9z: Humanized Rat Comt in Complex with 6-(4-Fluorophenyl)Quinazolin-8-Ol

All present enzymatic activity of Humanized Rat Comt in Complex with 6-(4-Fluorophenyl)Quinazolin-8-Ol:
2.1.1.6;

The structure of Humanized Rat Comt in Complex with 6-(4-Fluorophenyl)Quinazolin-8-Ol, PDB code: 5p9z 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)	27.21 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.094, 54.411, 80.853, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 24.4

The structure of Humanized Rat Comt in Complex with 6-(4-Fluorophenyl)Quinazolin-8-Ol also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the Humanized Rat Comt in Complex with 6-(4-Fluorophenyl)Quinazolin-8-Ol (pdb code 5p9z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Humanized Rat Comt in Complex with 6-(4-Fluorophenyl)Quinazolin-8-Ol, PDB code: 5p9z:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Humanized Rat Comt in Complex with 6-(4-Fluorophenyl)Quinazolin-8-Ol


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 6-(4-Fluorophenyl)Quinazolin-8-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:16.0 occ:1.00 O A:HOH540 2.9 25.0 1.0 O A:HOH580 3.1 26.8 1.0 O A:HOH523 3.2 21.8 1.0 N A:TYR200 3.3 9.6 1.0 N A:ASP44 3.5 11.1 1.0 N A:ALA45 3.5 11.1 1.0 O A:HOH492 3.6 13.6 1.0 CA A:GLU199 3.9 8.3 1.0 CD1 A:TYR200 4.1 11.9 1.0 CB A:ALA45 4.1 12.5 1.0 CA A:TYR200 4.1 11.0 1.0 C A:GLU199 4.1 8.7 1.0 CA A:GLY43 4.2 10.3 1.0 C A:GLY43 4.2 9.7 1.0 CA A:ASP44 4.2 11.2 1.0 CB A:ASP44 4.3 13.6 1.0 C A:ASP44 4.3 11.9 1.0 O A:HOH541 4.4 35.1 1.0 CA A:ALA45 4.4 12.3 1.0 CE1 A:TYR200 4.4 13.0 1.0 CB A:GLU199 4.7 8.2 1.0 CG A:TYR200 4.8 12.0 1.0 O A:LEU198 4.8 8.8 1.0 O A:HOH604 4.9 23.0 1.0 N A:GLU199 5.0 8.1 1.0

Chlorine binding site 2 out of 2 in the Humanized Rat Comt in Complex with 6-(4-Fluorophenyl)Quinazolin-8-Ol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Humanized Rat Comt in Complex with 6-(4-Fluorophenyl)Quinazolin-8-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:30.3 occ:1.00 O A:HOH544 3.6 22.1 1.0 N A:LYS144 3.7 9.5 1.0 CG A:LYS144 3.7 10.9 1.0 CE3 A:TRP143 4.1 14.8 1.0 CA A:TRP143 4.1 10.1 1.0 CB A:LYS144 4.2 9.9 1.0 C3 A:7JQ305 4.3 8.8 1.0 CB A:TRP143 4.3 11.9 1.0 C A:TRP143 4.4 10.1 1.0 CD2 A:TRP143 4.5 13.9 1.0 CD A:LYS144 4.5 11.1 1.0 CE A:LYS144 4.5 12.7 1.0 CA A:LYS144 4.6 9.8 1.0 CG A:TRP143 4.6 13.4 1.0 CG A:PRO174 4.8 9.6 1.0 O A:HIS142 4.9 12.0 1.0 CZ3 A:TRP143 4.9 14.6 1.0 N2 A:7JQ305 4.9 8.4 1.0 CB A:PRO174 4.9 9.5 1.0

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