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Chlorine in PDB 4iju: Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with (1S,4S)-4-[8-(2-Fluorophenoxy)[1,2,4]Triazolo[4,3-A]Pyridin-3- Yl]Bicyclo[2.2.1]Heptan-1-Ol
Enzymatic activity of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with (1S,4S)-4-[8-(2-Fluorophenoxy)[1,2,4]Triazolo[4,3-A]Pyridin-3- Yl]Bicyclo[2.2.1]Heptan-1-Ol
All present enzymatic activity of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with (1S,4S)-4-[8-(2-Fluorophenoxy)[1,2,4]Triazolo[4,3-A]Pyridin-3- Yl]Bicyclo[2.2.1]Heptan-1-Ol:
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 (1S,4S)-4-[8-(2-Fluorophenoxy)[1,2,4]Triazolo[4,3-A]Pyridin-3- Yl]Bicyclo[2.2.1]Heptan-1-Ol, PDB code: 4iju
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 31.33 / 2.35 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 74.400, 94.200, 167.800, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 18.2 / 21.8 |
Other elements in 4iju:
The structure of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with (1S,4S)-4-[8-(2-Fluorophenoxy)[1,2,4]Triazolo[4,3-A]Pyridin-3- Yl]Bicyclo[2.2.1]Heptan-1-Ol also contains other interesting chemical elements:
| Fluorine | (F) | 4 atoms |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with (1S,4S)-4-[8-(2-Fluorophenoxy)[1,2,4]Triazolo[4,3-A]Pyridin-3- Yl]Bicyclo[2.2.1]Heptan-1-Ol
(pdb code 4iju). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with (1S,4S)-4-[8-(2-Fluorophenoxy)[1,2,4]Triazolo[4,3-A]Pyridin-3- Yl]Bicyclo[2.2.1]Heptan-1-Ol, PDB code: 4iju:
Jump to Chlorine binding site number: 1; 2;
In total 2 binding sites of Chlorine where determined in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with (1S,4S)-4-[8-(2-Fluorophenoxy)[1,2,4]Triazolo[4,3-A]Pyridin-3- Yl]Bicyclo[2.2.1]Heptan-1-Ol, PDB code: 4iju:
Jump to Chlorine binding site number: 1; 2;
Chlorine binding site 1 out of 2 in 4iju
Go back to
Chlorine Binding Sites List in 4iju
Chlorine binding site 1 out
of 2 in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with (1S,4S)-4-[8-(2-Fluorophenoxy)[1,2,4]Triazolo[4,3-A]Pyridin-3- Yl]Bicyclo[2.2.1]Heptan-1-Ol
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with (1S,4S)-4-[8-(2-Fluorophenoxy)[1,2,4]Triazolo[4,3-A]Pyridin-3- Yl]Bicyclo[2.2.1]Heptan-1-Ol within 5.0Å range:
|
Chlorine binding site 2 out of 2 in 4iju
Go back to
Chlorine Binding Sites List in 4iju
Chlorine binding site 2 out
of 2 in the Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with (1S,4S)-4-[8-(2-Fluorophenoxy)[1,2,4]Triazolo[4,3-A]Pyridin-3- Yl]Bicyclo[2.2.1]Heptan-1-Ol
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Crystal Structure of 11B-HSD1 Double Mutant (L262R, F278E) in Complex with (1S,4S)-4-[8-(2-Fluorophenoxy)[1,2,4]Triazolo[4,3-A]Pyridin-3- Yl]Bicyclo[2.2.1]Heptan-1-Ol 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: Sun Jul 21 16:46:31 2024
ISSN: ISSN 1464-3405
PubMed: 25050169
DOI: 10.1021/ML500144H
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