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Fluorine in PDB 5p95: Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A, PDB code: 5p95 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) 40.42 / 1.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.994, 54.030, 80.843, 90.00, 90.00, 90.00
R / Rfree (%) 12.1 / 15.7

Other elements in 5p95:

The structure of Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A (pdb code 5p95). 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-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A, PDB code: 5p95:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5p95

Go back to Fluorine Binding Sites List in 5p95
Fluorine binding site 1 out of 2 in the Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A


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-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:10.8
occ:0.50
 F29 A:77G305 0.0 10.8 0.5
F29 A:77G305 0.0 10.8 0.5
C25 A:77G305 1.4 8.5 0.5
C25 A:77G305 1.4 8.5 0.5
C27 A:77G305 2.4 7.9 0.5
C27 A:77G305 2.4 7.9 0.5
C28 A:77G305 2.4 8.8 0.5
C28 A:77G305 2.4 8.8 0.5
C1 A:D1D306 3.4 9.4 0.5
C4' A:NHE308 3.5 20.8 0.5
S1 A:D1D306 3.6 13.3 0.5
C21 A:77G305 3.6 8.1 0.5
C21 A:77G305 3.6 8.1 0.5
C20 A:77G305 3.6 8.1 0.5
C20 A:77G305 3.6 8.1 0.5
C3' A:NHE308 3.9 19.4 0.5
C17 A:77G305 4.1 7.2 0.5
C17 A:77G305 4.1 7.2 0.5
S4 A:D1D306 4.2 13.2 0.5
C5' A:NHE308 4.2 20.6 0.5
C2' A:NHE308 4.8 19.6 0.5
C2 A:D1D306 4.8 11.6 0.5

Fluorine binding site 2 out of 2 in 5p95

Go back to Fluorine Binding Sites List in 5p95
Fluorine binding site 2 out of 2 in the Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A


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-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:10.8
occ:0.50
 F29 A:77G305 0.0 10.8 0.5
F29 A:77G305 0.0 10.8 0.5
C25 A:77G305 1.4 8.5 0.5
C25 A:77G305 1.4 8.5 0.5
C27 A:77G305 2.4 7.9 0.5
C27 A:77G305 2.4 7.9 0.5
C28 A:77G305 2.4 8.8 0.5
C28 A:77G305 2.4 8.8 0.5
C1 A:D1D306 3.4 9.4 0.5
C4' A:NHE308 3.5 20.8 0.5
S1 A:D1D306 3.6 13.3 0.5
C21 A:77G305 3.6 8.1 0.5
C21 A:77G305 3.6 8.1 0.5
C20 A:77G305 3.6 8.1 0.5
C20 A:77G305 3.6 8.1 0.5
C3' A:NHE308 3.9 19.4 0.5
C17 A:77G305 4.1 7.2 0.5
C17 A:77G305 4.1 7.2 0.5
S4 A:D1D306 4.2 13.2 0.5
C5' A:NHE308 4.2 20.6 0.5
C2' A:NHE308 4.8 19.6 0.5
C2 A:D1D306 4.8 11.6 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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