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Fluorine in PDB 3hvh: Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor

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

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

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor, PDB code: 3hvh 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) 31.02 / 1.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.587, 56.248, 78.546, 90.00, 90.00, 90.00
R / Rfree (%) 13 / 15.3

Other elements in 3hvh:

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

Magnesium (Mg) 1 atom
Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor (pdb code 3hvh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor, PDB code: 3hvh:

Fluorine binding site 1 out of 1 in 3hvh

Go back to Fluorine Binding Sites List in 3hvh
Fluorine binding site 1 out of 1 in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:14.7
occ:1.00
 F30 A:5421 0.0 14.7 1.0
C29 A:5421 1.4 12.8 1.0
C26 A:5421 2.3 14.7 1.0
C28 A:5421 2.3 13.7 1.0
C6 A:CXS3 3.6 16.9 1.0
C25 A:5421 3.6 13.9 1.0
C27 A:5421 3.6 13.6 1.0
C7 A:CXS3 3.8 14.1 1.0
C24 A:5421 4.1 10.8 1.0
C8 A:CXS3 4.5 15.8 1.0
C5 A:CXS3 4.9 15.5 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: Wed Jul 31 19:23:50 2024

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