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PDB 4iju-4j0t »
4ijv »
Fluorine in PDB 4ijv: Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine
Enzymatic activity of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine
All present enzymatic activity of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine:
1.1.1.146;
1.1.1.146;
Protein crystallography data
The structure of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine, PDB code: 4ijv
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 35.98 / 2.35 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 74.400, 94.000, 167.800, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 18.9 / 21.3 |
Other elements in 4ijv:
The structure of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine also contains other interesting chemical elements:
| Chlorine | (Cl) | 4 atoms |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine
(pdb code 4ijv). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine, PDB code: 4ijv:
Jump to Fluorine binding site number: 1; 2; 3; 4;
In total 4 binding sites of Fluorine where determined in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine, PDB code: 4ijv:
Jump to Fluorine binding site number: 1; 2; 3; 4;
Fluorine binding site 1 out of 4 in 4ijv
Go back to
Fluorine Binding Sites List in 4ijv
Fluorine binding site 1 out
of 4 in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine
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 Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine within 5.0Å range:
|
Fluorine binding site 2 out of 4 in 4ijv
Go back to
Fluorine Binding Sites List in 4ijv
Fluorine binding site 2 out
of 4 in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine
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 Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine within 5.0Å range:
|
Fluorine binding site 3 out of 4 in 4ijv
Go back to
Fluorine Binding Sites List in 4ijv
Fluorine binding site 3 out
of 4 in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine
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 3 of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine within 5.0Å range:
|
Fluorine binding site 4 out of 4 in 4ijv
Go back to
Fluorine Binding Sites List in 4ijv
Fluorine binding site 4 out
of 4 in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine
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 4 of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with 3-[1-(4-Chlorophenyl)Cyclopropyl]-8-(2-Fluorophenoxy)[1,2, 4]Triazolo[4,3-A]Pyridine within 5.0Å range:
|
Reference:
J.Li,
L.J.Kennedy,
H.Wang,
J.J.Li,
S.J.Walker,
Z.Hong,
S.P.O'connor,
A.Nayeem,
D.M.Camac,
P.E.Morin,
S.Sheriff,
M.Wang,
T.Harper,
R.Golla,
R.Seethala,
T.Harrity,
R.P.Ponticiello,
N.N.Morgan,
J.R.Taylor,
R.Zebo,
D.A.Gordon,
J.A.Robl.
Optimization of 1,2,4-Triazolopyridines As Inhibitors of Human 11 Beta-Hydroxysteroid Dehydrogenase Type 1 (11 Beta-Hsd-1). Acs Med Chem Lett V. 5 803 2014.
ISSN: ISSN 1464-3405
PubMed: 25050169
DOI: 10.1021/ML500144H
Page generated: Thu Aug 1 02:31:49 2024
ISSN: ISSN 1464-3405
PubMed: 25050169
DOI: 10.1021/ML500144H
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