Chlorine in PDB 3s68: Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0

All present enzymatic activity of Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0:
2.1.1.6;

The structure of Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0, PDB code: 3s68 was solved by A.Ehler, D.Schlatter, M.Stihle, J.Benz, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.42 / 1.85
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	50.604, 50.604, 168.584, 90.00, 90.00, 120.00
R / Rfree (%)	16.8 / 21.7

The structure of Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0 (pdb code 3s68). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0, PDB code: 3s68:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl224 b:38.7 occ:1.00 H A:TYR200 2.4 33.5 1.0 H A:ASP44 2.6 28.3 1.0 H A:ALA45 2.8 24.8 1.0 O A:HOH299 3.1 29.6 1.0 HA A:GLU199 3.1 33.7 1.0 O A:HOH300 3.1 38.1 1.0 N A:TYR200 3.2 28.0 1.0 N A:ASP44 3.3 23.7 1.0 HA3 A:GLY43 3.6 24.1 1.0 N A:ALA45 3.6 20.8 1.0 O A:HOH254 3.6 25.9 1.0 HB3 A:ASP44 3.6 27.4 1.0 HA A:TYR200 3.8 41.9 1.0 HB2 A:ALA45 3.8 28.9 1.0 HB3 A:ALA45 3.9 28.9 1.0 HD1 A:TYR200 3.9 42.5 1.0 CA A:GLU199 4.0 28.2 1.0 C A:GLY43 4.0 20.8 1.0 C A:GLU199 4.1 32.2 1.0 CA A:ASP44 4.1 23.6 1.0 CA A:TYR200 4.1 35.0 1.0 CA A:GLY43 4.2 20.2 1.0 CD1 A:TYR200 4.2 35.5 1.0 CB A:ALA45 4.2 24.2 1.0 CB A:ASP44 4.2 22.9 1.0 HA2 A:GLY43 4.3 24.1 1.0 C A:ASP44 4.3 24.5 1.0 HB2 A:GLU199 4.4 30.8 1.0 HB2 A:ASP44 4.4 27.4 1.0 CE1 A:TYR200 4.5 33.9 1.0 HE1 A:TYR200 4.5 40.5 1.0 CA A:ALA45 4.5 23.9 1.0 O A:HOH380 4.5 46.4 1.0 CB A:GLU199 4.6 25.7 1.0 H A:MET201 4.7 39.6 1.0 CG A:TYR200 4.8 34.7 1.0 HB3 A:GLU199 4.8 30.8 1.0 H A:LYS46 4.9 24.1 1.0 O A:LEU198 4.9 26.3 1.0

Chlorine binding site 2 out of 3 in the Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl225 b:37.0 occ:1.00 HH12 A:ARG146 2.2 32.5 1.0 NH1 A:ARG146 2.9 27.2 1.0 HH11 A:ARG146 3.2 32.5 1.0 HH22 A:ARG146 3.8 35.3 1.0 O A:HOH379 3.9 43.0 1.0 O A:HOH401 4.0 47.5 1.0 CZ A:ARG146 4.0 31.4 1.0 O A:HOH423 4.2 51.1 1.0 NH2 A:ARG146 4.3 29.5 1.0 HG3 A:GLN120 4.5 37.6 1.0 HB3 A:PRO149 4.7 24.3 1.0 HE21 A:GLN120 4.8 42.6 1.0 HD2 A:ARG146 5.0 41.8 1.0

Chlorine binding site 3 out of 3 in the Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Rat Comt in Complex with Sam and Tolcapone at 1.85A, P3221, Rfree=22.0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl226 b:33.3 occ:0.50 H A:LYS202 2.3 41.9 1.0 HB3 A:MET201 2.9 40.4 1.0 N A:LYS202 3.1 35.0 1.0 HE1 A:MET201 3.2 41.8 1.0 HB2 A:LYS202 3.2 45.7 1.0 HG23 A:VAL203 3.3 32.9 1.0 O A:HOH359 3.3 35.7 1.0 H A:VAL203 3.4 36.0 1.0 CB A:MET201 3.8 33.8 1.0 HA A:MET201 3.8 44.6 1.0 N A:VAL203 3.8 30.1 1.0 CA A:LYS202 3.9 33.3 1.0 CB A:LYS202 3.9 38.2 1.0 CE A:MET201 4.0 34.9 1.0 C A:MET201 4.1 38.9 1.0 C A:LYS202 4.1 36.3 1.0 CA A:MET201 4.1 37.3 1.0 HE2 A:MET201 4.1 41.8 1.0 CG2 A:VAL203 4.2 27.5 1.0 HG2 A:LYS202 4.3 50.5 1.0 HB2 A:MET201 4.3 40.4 1.0 HG22 A:VAL203 4.4 32.9 1.0 HG2 A:MET201 4.4 44.3 1.0 CG A:MET201 4.6 37.0 1.0 HE3 A:MET201 4.6 41.8 1.0 HB3 A:LYS202 4.7 45.7 1.0 HG21 A:VAL203 4.7 32.9 1.0 CG A:LYS202 4.7 42.2 1.0 HA A:LYS202 4.8 39.9 1.0 O A:HOH278 4.9 45.3 1.0 CA A:VAL203 4.9 31.4 1.0 O A:LYS202 5.0 27.8 1.0

M.Ellermann, C.Lerner, G.Burgy, A.Ehler, C.Bissantz, R.Jakob-Roetne, R.Paulini, O.Allemann, H.Tissot, D.Grunstein, M.Stihle, F.Diederich, M.G.Rudolph. Catechol-O-Methyltransferase in Complex with Substituted 3'-Deoxyribose Bisubstrate Inhibitors Acta Crystallogr.,Sect.D V. 68 253 2012.
ISSN: ISSN 0907-4449
PubMed: 22349227
DOI: 10.1107/S0907444912001138