Chlorine in PDB 5lqa: Rat Catechol O-Methyltransferase at High pH in Complex with A Bisubstrate Inhibitor

All present enzymatic activity of Rat Catechol O-Methyltransferase at High pH in Complex with A Bisubstrate Inhibitor:
2.1.1.6;

The structure of Rat Catechol O-Methyltransferase at High pH in Complex with A Bisubstrate Inhibitor, PDB code: 5lqa was solved by A.Ehler, M.Ellermann, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.01 / 1.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.759, 56.352, 78.356, 90.00, 90.00, 90.00
R / Rfree (%)	11.6 / 14.7

The structure of Rat Catechol O-Methyltransferase at High pH in Complex with A Bisubstrate Inhibitor also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the Rat Catechol O-Methyltransferase at High pH in Complex with A Bisubstrate Inhibitor (pdb code 5lqa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Rat Catechol O-Methyltransferase at High pH in Complex with A Bisubstrate Inhibitor, PDB code: 5lqa:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Rat Catechol O-Methyltransferase at High pH in Complex with A Bisubstrate Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rat Catechol O-Methyltransferase at High pH in Complex with A Bisubstrate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:11.1 occ:1.00 OG A:SER72 3.1 9.5 0.5 O A:HOH495 3.1 10.2 1.0 O A:HOH499 3.2 13.0 1.0 OG A:SER72 3.3 18.4 0.5 N A:SER72 3.4 7.9 1.0 N A:VAL42 3.4 8.1 1.0 CA A:ASN41 3.6 8.7 1.0 CB A:SER72 3.7 9.3 0.5 CB A:TYR71 3.7 8.4 1.0 CB A:SER72 3.7 11.2 0.5 CG1 A:VAL42 3.8 7.7 0.3 C A:ASN41 4.0 8.4 1.0 OD2 A:ASP141 4.1 8.0 1.0 CA A:SER72 4.1 8.5 0.5 CA A:SER72 4.1 8.9 0.5 CB A:ASN41 4.2 9.4 1.0 CD1 A:TYR71 4.2 7.9 1.0 O A:HOH509 4.2 13.0 1.0 N A:TYR71 4.2 8.3 1.0 C A:TYR71 4.3 8.0 1.0 CA A:TYR71 4.3 8.2 1.0 CG2 A:VAL42 4.3 8.8 0.3 ND2 A:ASN41 4.4 8.9 1.0 O A:HOH428 4.4 8.2 1.0 O A:ALA67 4.4 8.6 1.0 O A:MET40 4.4 9.3 1.0 CB A:VAL42 4.4 11.2 0.7 CG A:TYR71 4.4 8.4 1.0 CB A:VAL42 4.4 8.0 0.3 CA A:VAL42 4.4 8.7 0.7 CA A:VAL42 4.4 8.1 0.3 CG A:ASN41 4.8 10.7 1.0 N A:ASN41 4.8 8.2 1.0 CG1 A:VAL42 4.8 14.7 0.7

Chlorine binding site 2 out of 2 in the Rat Catechol O-Methyltransferase at High pH in Complex with A Bisubstrate Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Rat Catechol O-Methyltransferase at High pH in Complex with A Bisubstrate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:14.8 occ:1.00 O A:HOH524 2.9 29.8 1.0 O A:HOH652 3.1 30.8 1.0 O A:HOH551 3.2 17.3 1.0 N A:TYR200 3.3 9.2 1.0 N A:ASP44 3.4 9.8 1.0 N A:ALA45 3.5 9.9 1.0 O A:HOH510 3.7 9.5 1.0 CA A:GLU199 4.0 7.5 1.0 CD1 A:TYR200 4.1 12.4 1.0 CA A:TYR200 4.1 9.2 1.0 C A:GLY43 4.1 8.8 1.0 CB A:ALA45 4.2 11.5 1.0 CA A:GLY43 4.2 9.6 1.0 CA A:ASP44 4.2 10.3 1.0 CB A:ASP44 4.2 14.0 1.0 C A:GLU199 4.2 7.9 1.0 C A:ASP44 4.3 9.7 1.0 O A:HOH622 4.4 21.1 0.5 CE1 A:TYR200 4.4 13.2 1.0 CA A:ALA45 4.5 10.3 1.0 O A:LEU198 4.7 8.5 1.0 CG A:TYR200 4.8 10.4 1.0 CB A:GLU199 4.8 7.9 1.0 O A:HOH443 4.9 25.1 1.0 N A:GLU199 5.0 7.6 1.0 O A:HOH682 5.0 22.5 1.0

M.Ellermann, M.G.Rudolph. Rat Catechol O-Methyltransferase at High pH in Complex with A Bisubstrate Inhibitor To Be Published.