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Chlorine in PDB 3hvi: Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Ethyladenine-Containing Bisubstrate Inhibitor

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Ethyladenine-Containing Bisubstrate Inhibitor

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Ethyladenine-Containing Bisubstrate Inhibitor:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Ethyladenine-Containing Bisubstrate Inhibitor, PDB code: 3hvi 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) 32.45 / 1.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.857, 54.706, 80.617, 90.00, 90.00, 90.00
R / Rfree (%) 13.1 / 16.1

Other elements in 3hvi:

The structure of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Ethyladenine-Containing Bisubstrate Inhibitor also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Ethyladenine-Containing Bisubstrate Inhibitor (pdb code 3hvi). 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, N6- Ethyladenine-Containing Bisubstrate Inhibitor, PDB code: 3hvi:

Chlorine binding site 1 out of 1 in 3hvi

Go back to Chlorine Binding Sites List in 3hvi
Chlorine binding site 1 out of 1 in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Ethyladenine-Containing 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 in Complex with A Catechol-Type, N6- Ethyladenine-Containing Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl266

b:14.8
occ:1.00
 O A:HOH472 3.2 25.9 1.0
O A:HOH43 3.2 18.1 1.0
O A:HOH393 3.3 29.3 1.0
N A:TYR243 3.3 9.2 1.0
N A:ASP87 3.3 10.5 1.0
N A:ALA88 3.5 10.1 1.0
O A:HOH6 3.7 9.9 1.0
CA A:GLU242 4.0 8.7 1.0
CD1 A:TYR243 4.0 12.0 1.0
CA A:ASP87 4.1 10.3 1.0
CA A:TYR243 4.1 10.4 1.0
C A:GLY86 4.1 9.1 1.0
CB A:ALA88 4.1 12.1 1.0
CB A:ASP87 4.2 11.8 1.0
C A:GLU242 4.2 8.5 1.0
CA A:GLY86 4.2 9.1 1.0
C A:ASP87 4.2 10.0 1.0
O A:HOH498 4.3 31.7 1.0
O A:HOH461 4.3 36.2 1.0
CE1 A:TYR243 4.4 12.0 1.0
CA A:ALA88 4.5 10.2 1.0
O A:LEU241 4.7 8.7 1.0
CG A:TYR243 4.7 10.7 1.0
CB A:GLU242 4.8 8.7 1.0
O A:HOH353 4.9 22.6 1.0
O A:HOH473 4.9 26.2 1.0
N A:GLU242 5.0 8.0 1.0

Reference:

M.Ellermann, R.Jakob-Roetne, C.Lerner, E.Borroni, D.Schlatter, D.Roth, A.Ehler, M.G.Rudolph, F.Diederich. Molecular Recognition at the Active Site of Catechol-O-Methyltransferase: Energetically Favorable Replacement of A Water Molecule Imported By A Bisubstrate Inhibitor. Angew.Chem.Int.Ed.Engl. V. 48 9092 2009.
ISSN: ISSN 1433-7851
PubMed: 19882607
DOI: 10.1002/ANIE.200904410
Page generated: Fri Jul 11 06:05:40 2025

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