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Fluorine in PDB 5p96: Rat Catechol O-Methyltransferase in Complex with N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A, PDB code: 5p96 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) 36.72 / 1.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.870, 54.267, 81.075, 90.00, 90.00, 90.00
R / Rfree (%) 11.1 / 14.7

Other elements in 5p96:

The structure of Rat Catechol O-Methyltransferase in Complex with N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A 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 N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A (pdb code 5p96). 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 N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A, PDB code: 5p96:

Fluorine binding site 1 out of 1 in 5p96

Go back to Fluorine Binding Sites List in 5p96
Fluorine binding site 1 out of 1 in the Rat Catechol O-Methyltransferase in Complex with N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A


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-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:11.5
occ:1.00
 F27 A:77H302 0.0 11.5 1.0
C24 A:77H302 1.3 9.1 1.0
C26 A:77H302 2.3 8.0 1.0
C25 A:77H302 2.4 9.9 1.0
C1 A:D1D303 3.3 15.9 0.5
S1 A:D1D303 3.5 14.6 0.5
C20 A:77H302 3.6 7.3 1.0
C4' A:NHE304 3.6 18.9 0.5
C21 A:77H302 3.6 7.8 1.0
C3' A:NHE304 3.6 15.1 0.5
S4 A:D1D303 4.0 15.7 0.5
C17 A:77H302 4.1 6.3 1.0
C5' A:NHE304 4.2 18.6 0.5
C2 A:D1D303 4.7 16.5 0.5

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Sun Dec 13 12:30:32 2020

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