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Fluorine in PDB 5pa1: Rat Catechol O-Methyltransferase in Complex with Sah and 6-(4- Fluorophenyl)Quinolin-8-Ol

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with Sah and 6-(4- Fluorophenyl)Quinolin-8-Ol

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with Sah and 6-(4- Fluorophenyl)Quinolin-8-Ol:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with Sah and 6-(4- Fluorophenyl)Quinolin-8-Ol, PDB code: 5pa1 was solved by A.Ehler, C.Lerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.43 / 1.24
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.047, 54.205, 80.932, 90.00, 90.00, 90.00
R / Rfree (%) 14.8 / 18.2

Other elements in 5pa1:

The structure of Rat Catechol O-Methyltransferase in Complex with Sah and 6-(4- Fluorophenyl)Quinolin-8-Ol 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 Rat Catechol O-Methyltransferase in Complex with Sah and 6-(4- Fluorophenyl)Quinolin-8-Ol (pdb code 5pa1). 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 Sah and 6-(4- Fluorophenyl)Quinolin-8-Ol, PDB code: 5pa1:

Fluorine binding site 1 out of 1 in 5pa1

Go back to Fluorine Binding Sites List in 5pa1
Fluorine binding site 1 out of 1 in the Rat Catechol O-Methyltransferase in Complex with Sah and 6-(4- Fluorophenyl)Quinolin-8-Ol


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 Sah and 6-(4- Fluorophenyl)Quinolin-8-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:11.4
occ:1.00
 F15 A:7JS308 0.0 11.4 1.0
C12 A:7JS308 1.3 9.9 1.0
C13 A:7JS308 2.3 10.5 1.0
C14 A:7JS308 2.3 9.5 1.0
C4 A:D1D305 3.4 10.9 0.5
S4 A:D1D305 3.5 18.3 0.5
C4' A:NHE306 3.5 18.0 0.5
C10 A:7JS308 3.6 8.6 1.0
C9 A:7JS308 3.6 9.3 1.0
S1 A:D1D305 3.9 19.4 0.5
C7 A:7JS308 4.1 7.7 1.0
C5' A:NHE306 4.1 17.3 0.5
C3' A:NHE306 4.6 15.5 0.5
C3 A:D1D305 4.8 14.8 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 12:45:47 2024

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