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Fluorine in PDB 5p9a: Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(6- Aminopurin-9-Yl)Ethoxy]Ethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.91A

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(6- Aminopurin-9-Yl)Ethoxy]Ethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.91A

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(6- Aminopurin-9-Yl)Ethoxy]Ethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.91A:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(6- Aminopurin-9-Yl)Ethoxy]Ethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.91A, PDB code: 5p9a 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) 44.67 / 1.91
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.945, 53.653, 80.638, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 28.4

Other elements in 5p9a:

The structure of Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(6- Aminopurin-9-Yl)Ethoxy]Ethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.91A also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Potassium (K) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(6- Aminopurin-9-Yl)Ethoxy]Ethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.91A (pdb code 5p9a). 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 N-[2-[2-(6- Aminopurin-9-Yl)Ethoxy]Ethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.91A, PDB code: 5p9a:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5p9a

Go back to Fluorine Binding Sites List in 5p9a
Fluorine binding site 1 out of 2 in the Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(6- Aminopurin-9-Yl)Ethoxy]Ethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.91A


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 N-[2-[2-(6- Aminopurin-9-Yl)Ethoxy]Ethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.91A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:20.2
occ:0.50
 F29 A:77N302 0.0 20.2 0.5
F29 A:77N302 0.3 11.2 0.5
C25 A:77N302 1.2 10.3 0.5
C25 A:77N302 1.3 20.6 0.5
C28 A:77N302 2.2 9.3 0.5
C27 A:77N302 2.3 8.4 0.5
C27 A:77N302 2.4 20.2 0.5
C28 A:77N302 2.4 19.8 0.5
C21 A:77N302 3.5 6.8 0.5
S1 A:D1D303 3.5 44.8 1.0
C20 A:77N302 3.6 7.3 0.5
C1 A:D1D303 3.6 40.1 1.0
C20 A:77N302 3.7 20.2 0.5
C21 A:77N302 3.7 19.4 0.5
C17 A:77N302 4.0 6.5 0.5
C17 A:77N302 4.2 20.4 0.5
S4 A:D1D303 4.8 43.9 1.0

Fluorine binding site 2 out of 2 in 5p9a

Go back to Fluorine Binding Sites List in 5p9a
Fluorine binding site 2 out of 2 in the Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(6- Aminopurin-9-Yl)Ethoxy]Ethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.91A


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 N-[2-[2-(6- Aminopurin-9-Yl)Ethoxy]Ethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.91A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:11.2
occ:0.50
 F29 A:77N302 0.0 11.2 0.5
F29 A:77N302 0.3 20.2 0.5
C25 A:77N302 1.3 10.3 0.5
C25 A:77N302 1.5 20.6 0.5
C27 A:77N302 2.4 8.4 0.5
C28 A:77N302 2.4 9.3 0.5
C27 A:77N302 2.4 20.2 0.5
C28 A:77N302 2.6 19.8 0.5
C21 A:77N302 3.6 6.8 0.5
C20 A:77N302 3.6 7.3 0.5
S1 A:D1D303 3.7 44.8 1.0
C20 A:77N302 3.7 20.2 0.5
C21 A:77N302 3.8 19.4 0.5
C1 A:D1D303 3.8 40.1 1.0
C17 A:77N302 4.1 6.5 0.5
C17 A:77N302 4.3 20.4 0.5
S4 A:D1D303 4.9 43.9 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Sun Dec 13 12:30:34 2020

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