Chlorine in PDB 3nwe: Rat Comt in Complex with A Methylated Desoxyribose Bisubstrate- Containing Inhibitor Avoids Hydroxyl Group

All present enzymatic activity of Rat Comt in Complex with A Methylated Desoxyribose Bisubstrate- Containing Inhibitor Avoids Hydroxyl Group:
2.1.1.6;

The structure of Rat Comt in Complex with A Methylated Desoxyribose Bisubstrate- Containing Inhibitor Avoids Hydroxyl Group, PDB code: 3nwe 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)	45.19 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.517, 55.168, 78.765, 90.00, 90.00, 90.00
R / Rfree (%)	13.4 / 16.3

The structure of Rat Comt in Complex with A Methylated Desoxyribose Bisubstrate- Containing Inhibitor Avoids Hydroxyl Group also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the Rat Comt in Complex with A Methylated Desoxyribose Bisubstrate- Containing Inhibitor Avoids Hydroxyl Group (pdb code 3nwe). 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 Comt in Complex with A Methylated Desoxyribose Bisubstrate- Containing Inhibitor Avoids Hydroxyl Group, PDB code: 3nwe:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Rat Comt in Complex with A Methylated Desoxyribose Bisubstrate- Containing Inhibitor Avoids Hydroxyl Group


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 A Methylated Desoxyribose Bisubstrate- Containing Inhibitor Avoids Hydroxyl Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl223 b:17.7 occ:1.00 H A:SER72 2.6 18.1 0.4 H A:SER72 2.6 18.1 0.6 H A:VAL42 2.6 18.3 1.0 HA A:ASN41 2.8 17.5 1.0 HB3 A:TYR71 2.8 17.2 1.0 HG A:SER72 3.0 22.7 0.4 OG A:SER72 3.1 18.9 0.4 HB3 A:SER72 3.1 20.2 0.6 O A:HOH236 3.1 17.9 1.0 O A:HOH276 3.2 23.6 1.0 HB2 A:SER72 3.3 20.1 0.4 N A:SER72 3.3 15.1 1.0 N A:VAL42 3.4 15.2 1.0 OG A:SER72 3.5 19.5 0.6 HD1 A:TYR71 3.5 17.3 1.0 HD21 A:ASN41 3.5 21.6 1.0 HG A:SER72 3.6 23.4 0.6 CB A:SER72 3.6 16.8 0.4 CA A:ASN41 3.6 14.6 1.0 CB A:SER72 3.6 16.9 0.6 HG12 A:VAL42 3.7 27.0 1.0 HB3 A:ASN41 3.7 19.4 1.0 CB A:TYR71 3.7 14.3 1.0 HB A:VAL42 3.8 24.1 1.0 H A:TYR71 3.9 18.9 1.0 C A:ASN41 4.0 15.1 1.0 OD2 A:ASP141 4.0 15.2 1.0 CA A:SER72 4.1 16.0 0.4 CA A:SER72 4.1 16.0 0.6 HB3 A:TYR68 4.1 20.6 1.0 CB A:ASN41 4.2 16.2 1.0 C A:TYR71 4.2 14.5 1.0 CD1 A:TYR71 4.2 14.4 1.0 HB2 A:TYR71 4.3 17.2 1.0 N A:TYR71 4.3 15.8 1.0 CA A:TYR71 4.3 15.2 1.0 O A:HOH345 4.3 13.3 1.0 O A:HOH242 4.3 21.6 1.0 HD2 A:TYR68 4.3 21.2 1.0 O A:ALA67 4.3 16.6 1.0 ND2 A:ASN41 4.3 18.0 1.0 CB A:VAL42 4.4 20.1 1.0 CG1 A:VAL42 4.4 22.5 1.0 CA A:VAL42 4.4 16.8 1.0 CG A:TYR71 4.5 14.0 1.0 HA A:SER72 4.5 19.2 0.4 O A:MET40 4.5 16.8 1.0 HA A:SER72 4.5 19.2 0.6 HB3 A:SER72 4.5 20.1 0.4 HB2 A:SER72 4.5 20.2 0.6 HG11 A:VAL42 4.7 27.0 1.0 HE2 A:PHE139 4.8 20.5 1.0 N A:ASN41 4.8 13.4 1.0 CG A:ASN41 4.8 19.1 1.0 H A:CYS69 4.8 19.2 1.0 H A:GLY70 4.8 18.2 1.0 HA A:VAL42 4.8 20.2 1.0 HB2 A:ASN41 5.0 19.4 1.0 HD22 A:ASN41 5.0 21.6 1.0

Chlorine binding site 2 out of 2 in the Rat Comt in Complex with A Methylated Desoxyribose Bisubstrate- Containing Inhibitor Avoids Hydroxyl Group


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 A Methylated Desoxyribose Bisubstrate- Containing Inhibitor Avoids Hydroxyl Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl224 b:19.9 occ:1.00 H A:TYR200 2.4 18.7 1.0 H A:ASP44 2.7 19.2 1.0 H A:ALA45 2.7 19.8 1.0 HA A:GLU199 3.1 17.1 1.0 O A:HOH366 3.2 34.4 1.0 O A:HOH270 3.2 22.3 1.0 N A:TYR200 3.3 15.6 1.0 N A:ASP44 3.3 16.0 1.0 HB3 A:ASP44 3.4 23.7 1.0 N A:ALA45 3.5 16.5 1.0 HA3 A:GLY43 3.6 17.9 1.0 HA A:TYR200 3.7 19.5 1.0 HB2 A:ALA45 3.7 19.9 1.0 HD1 A:TYR200 3.8 21.4 1.0 O A:HOH234 3.8 15.4 1.0 HB3 A:ALA45 3.8 19.9 1.0 CA A:GLU199 4.0 14.2 1.0 CD1 A:TYR200 4.0 17.8 1.0 CA A:ASP44 4.0 16.4 1.0 CA A:TYR200 4.1 16.3 1.0 CB A:ASP44 4.1 19.8 1.0 CB A:ALA45 4.1 16.6 1.0 C A:GLY43 4.1 16.3 1.0 C A:GLU199 4.1 14.6 1.0 CA A:GLY43 4.2 14.9 1.0 C A:ASP44 4.2 15.9 1.0 HA2 A:GLY43 4.3 17.9 1.0 HE1 A:TYR200 4.3 23.6 1.0 CE1 A:TYR200 4.3 19.7 1.0 HB2 A:ASP44 4.4 23.7 1.0 CA A:ALA45 4.4 15.3 1.0 HB2 A:GLU199 4.5 18.0 1.0 CG A:TYR200 4.7 17.3 1.0 O A:LEU198 4.7 14.3 1.0 H A:MET201 4.7 18.6 1.0 CB A:GLU199 4.8 15.0 1.0 O A:HOH297 4.8 35.8 1.0 HB3 A:GLU199 4.9 18.0 1.0 H A:LYS46 4.9 18.5 1.0 HA A:ALA45 4.9 18.4 1.0 O A:HOH229 4.9 31.9 1.0 HA A:ASP44 5.0 19.7 1.0 N A:GLU199 5.0 12.9 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