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Fluorine in PDB 5p8x: Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A
Enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A
All present enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A:
2.1.1.6;
2.1.1.6;
Protein crystallography data
The structure of Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A, PDB code: 5p8x
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) | 40.28 / 1.31 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 50.178, 54.172, 80.557, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 13 / 15.6 |
Other elements in 5p8x:
The structure of Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A 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 N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A
(pdb code 5p8x). 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 N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A, PDB code: 5p8x:
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 N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A, PDB code: 5p8x:
Jump to Fluorine binding site number: 1; 2;
Fluorine binding site 1 out of 2 in 5p8x
Go back to
Fluorine Binding Sites List in 5p8x
Fluorine binding site 1 out
of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A
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 N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A within 5.0Å range:
|
Fluorine binding site 2 out of 2 in 5p8x
Go back to
Fluorine Binding Sites List in 5p8x
Fluorine binding site 2 out
of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A
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 N-[2-[5- (1H-Benzimidazol-5-Yl)-4H-1,2,4-Triazol-3-Yl]Ethyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide at 1.31A within 5.0Å range:
|
Reference:
C.Lerner,
M.G.Rudolph.
Crystal Structure of A Comt Complex To Be Published.
Page generated: Sun Dec 13 12:30:26 2020
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