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Fluorine in PDB 5p9t: Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3H-Quinazolin-4-One

Enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3H-Quinazolin-4-One

All present enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3H-Quinazolin-4-One:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3H-Quinazolin-4-One, PDB code: 5p9t was solved by A.Ehler, B.Buettelmann, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.30 / 1.24
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.733, 54.549, 81.316, 90.00, 90.00, 90.00
R / Rfree (%) 14.3 / 18.6

Other elements in 5p9t:

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3H-Quinazolin-4-One also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3H-Quinazolin-4-One (pdb code 5p9t). 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 Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3H-Quinazolin-4-One, PDB code: 5p9t:

Fluorine binding site 1 out of 1 in 5p9t

Go back to Fluorine Binding Sites List in 5p9t
Fluorine binding site 1 out of 1 in the Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3H-Quinazolin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3H-Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:11.0
occ:1.00
F11 A:7JD304 0.0 11.0 1.0
C8 A:7JD304 1.4 9.8 1.0
C7 A:7JD304 2.3 9.8 1.0
C9 A:7JD304 2.4 9.9 1.0
C4 A:D1D306 3.3 14.1 0.5
S4 A:D1D306 3.4 16.9 0.5
C10 A:7JD304 3.6 9.3 1.0
C6 A:7JD304 3.6 8.7 1.0
C4' A:NHE307 3.9 20.2 0.5
C5' A:NHE307 4.0 18.6 0.5
S1 A:D1D306 4.1 18.2 0.5
C5 A:7JD304 4.1 8.9 1.0
C3 A:D1D306 4.7 14.5 0.5

Reference:

C.Lerner, R.Jakob-Roetne, K.Groebke-Zbinden, B.Buettelmann, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Thu Aug 1 12:45:24 2024

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