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

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

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

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Propyladenine-Containing Bisubstrate Inhibitor, PDB code: 3hvj 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) 45.04 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.346, 61.414, 132.500, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 23.5

Other elements in 3hvj:

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

Magnesium (Mg) 2 atoms
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Propyladenine-Containing Bisubstrate Inhibitor (pdb code 3hvj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Propyladenine-Containing Bisubstrate Inhibitor, PDB code: 3hvj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3hvj

Go back to Fluorine Binding Sites List in 3hvj
Fluorine binding site 1 out of 2 in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Propyladenine-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- Propyladenine-Containing Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:26.3
occ:1.00
 F30 A:7051 0.0 26.3 1.0
C29 A:7051 1.3 18.1 1.0
C26 A:7051 2.4 17.0 1.0
C28 A:7051 2.4 19.5 1.0
C27 A:7051 3.6 18.4 1.0
C25 A:7051 3.7 20.4 1.0
C24 A:7051 4.1 18.0 1.0
O A:HOH382 4.5 38.6 1.0

Fluorine binding site 2 out of 2 in 3hvj

Go back to Fluorine Binding Sites List in 3hvj
Fluorine binding site 2 out of 2 in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Propyladenine-Containing Bisubstrate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Propyladenine-Containing Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:20.4
occ:1.00
 F30 B:7052 0.0 20.4 1.0
C29 B:7052 1.4 17.7 1.0
C28 B:7052 2.3 15.9 1.0
C26 B:7052 2.4 15.8 1.0
C25 B:7052 3.6 17.2 1.0
C27 B:7052 3.6 14.6 1.0
C24 B:7052 4.1 16.2 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 19:24:05 2024

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