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Fluorine in PDB 5p91: Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A
Enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A
All present enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A:
2.1.1.6;
2.1.1.6;
Protein crystallography data
The structure of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A, PDB code: 5p91
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) | 24.98 / 1.20 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 49.964, 53.762, 80.861, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 13.7 / 16.1 |
Other elements in 5p91:
The structure of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A 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 Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A
(pdb code 5p91). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A, PDB code: 5p91:
Jump to Fluorine binding site number: 1; 2;
In total 2 binding sites of Fluorine where determined in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A, PDB code: 5p91:
Jump to Fluorine binding site number: 1; 2;
Fluorine binding site 1 out of 2 in 5p91
Go back to
Fluorine Binding Sites List in 5p91
Fluorine binding site 1 out
of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A
Mono view
Stereo pair view
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 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A within 5.0Å range:
|
Fluorine binding site 2 out of 2 in 5p91
Go back to
Fluorine Binding Sites List in 5p91
Fluorine binding site 2 out
of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[2-[5-(2-Methylpyridin-4-Yl)-4H-1,2,4- Triazol-3-Yl]Ethyl]Benzamide at 1.20A within 5.0Å range:
|
Reference:
C.Lerner,
M.G.Rudolph.
Crystal Structure of A Comt Complex To Be Published.
Page generated: Tue Jul 15 05:59:22 2025
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