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Fluorine in PDB 3hvk: Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Purine-Containing Bisubstrate Inhibitor - Humanized Form

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Purine-Containing Bisubstrate Inhibitor - Humanized Form

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

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Purine-Containing Bisubstrate Inhibitor - Humanized Form, PDB code: 3hvk 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) 31.10 / 1.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.285, 54.970, 79.172, 90.00, 90.00, 90.00
R / Rfree (%) 14 / 16.8

Other elements in 3hvk:

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

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Purine-Containing Bisubstrate Inhibitor - Humanized Form (pdb code 3hvk). 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, Purine-Containing Bisubstrate Inhibitor - Humanized Form, PDB code: 3hvk:

Fluorine binding site 1 out of 1 in 3hvk

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


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, Purine-Containing Bisubstrate Inhibitor - Humanized Form within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F267

b:14.7
occ:1.00
 F36 A:719267 0.0 14.7 1.0
C33 A:719267 1.4 11.4 1.0
C34 A:719267 2.3 12.7 1.0
C35 A:719267 2.4 13.7 1.0
C28 A:719267 3.6 12.2 1.0
C29 A:719267 3.6 13.1 1.0
C4' A:NHE266 3.7 21.0 0.5
C3' A:NHE266 3.7 20.9 0.5
C4' A:NHE266 3.7 20.9 0.5
C3' A:NHE266 3.8 21.2 0.5
C22 A:719267 4.1 9.1 1.0
C5' A:NHE266 4.4 20.2 0.5
C5' A:NHE266 4.7 19.8 0.5

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 19:24:08 2024

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