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Fluorine in PDB 5p94: Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A
Enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A
All present enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]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-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A, PDB code: 5p94
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) | 40.32 / 1.20 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 49.967, 54.237, 80.648, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 13 / 15.7 |
Other elements in 5p94:
The structure of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]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-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A
(pdb code 5p94). 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 Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A, PDB code: 5p94:
In total only one binding site of Fluorine was determined in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A, PDB code: 5p94:
Fluorine binding site 1 out of 1 in 5p94
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Fluorine Binding Sites List in 5p94
Fluorine binding site 1 out
of 1 in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]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-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]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 06:00:25 2025
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