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Chlorine in PDB 3ozr: Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Bisubstrate Inhibitor, No Substituent in the Adenine Site - Humanized Form

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Bisubstrate Inhibitor, No Substituent in the Adenine Site - Humanized Form

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Bisubstrate Inhibitor, No Substituent in the Adenine Site - Humanized Form:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Bisubstrate Inhibitor, No Substituent in the Adenine Site - Humanized Form, PDB code: 3ozr 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) 43.76 / 1.73
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 50.533, 50.533, 167.719, 90.00, 90.00, 120.00
R / Rfree (%) 19.4 / 23.1

Other elements in 3ozr:

The structure of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Bisubstrate Inhibitor, No Substituent in the Adenine Site - Humanized Form also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Bisubstrate Inhibitor, No Substituent in the Adenine Site - Humanized Form (pdb code 3ozr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Bisubstrate Inhibitor, No Substituent in the Adenine Site - Humanized Form, PDB code: 3ozr:

Chlorine binding site 1 out of 1 in 3ozr

Go back to Chlorine Binding Sites List in 3ozr
Chlorine binding site 1 out of 1 in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Bisubstrate Inhibitor, No Substituent in the Adenine Site - Humanized Form


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 in Complex with A Catechol-Type, Bisubstrate Inhibitor, No Substituent in the Adenine Site - Humanized Form within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl223

b:41.4
occ:1.00
 OG A:SER72 3.0 33.4 0.5
O A:HOH251 3.3 42.3 1.0
O A:HOH237 3.3 39.3 1.0
N A:SER72 3.3 37.3 1.0
N A:VAL42 3.4 41.1 1.0
OG A:SER72 3.4 37.5 0.5
CB A:SER72 3.6 38.3 0.5
CB A:TYR71 3.6 38.2 1.0
CB A:SER72 3.7 35.6 0.5
CA A:ASN41 3.7 40.8 1.0
CG2 A:VAL42 3.8 32.9 0.5
C A:ASN41 4.0 35.7 1.0
OD2 A:ASP141 4.0 35.6 1.0
CA A:SER72 4.0 35.6 0.5
CA A:SER72 4.1 34.5 0.5
CD1 A:TYR71 4.1 34.7 1.0
C A:TYR71 4.2 40.8 1.0
CB A:ASN41 4.2 41.0 1.0
CA A:TYR71 4.2 36.8 1.0
N A:TYR71 4.3 36.3 1.0
O A:HOH238 4.3 41.5 1.0
O A:HOH233 4.3 39.0 1.0
CG A:TYR71 4.3 37.1 1.0
CB A:VAL42 4.3 41.5 0.5
O A:ALA67 4.4 40.5 1.0
ND2 A:ASN41 4.4 39.9 1.0
CB A:VAL42 4.5 39.2 0.5
O A:MET40 4.5 36.4 1.0
CA A:VAL42 4.5 38.0 0.5
CA A:VAL42 4.5 37.9 0.5
N A:ASN41 4.8 41.6 1.0
CG1 A:VAL42 4.8 34.5 0.5
CG A:ASN41 4.9 43.0 1.0

Reference:

M.Ellermann, R.Paulini, R.Jakob-Roetne, C.Lerner, E.Borroni, D.Roth, A.Ehler, W.B.Schweizer, D.Schlatter, M.G.Rudolph, F.Diederich. Molecular Recognition at the Active Site of Catechol-O-Methyltransferase (Comt): Adenine Replacements in Bisubstrate Inhibitors Chemistry V. 17 6369 2011.
ISSN: ISSN 0947-6539
PubMed: 21538606
DOI: 10.1002/CHEM.201003648
Page generated: Sat Dec 12 10:01:21 2020

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