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Fluorine in PDB 5pgv: Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One
Enzymatic activity of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One
All present enzymatic activity of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One:
1.1.1.146;
1.1.1.146;
Protein crystallography data
The structure of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One, PDB code: 5pgv
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 34.52 / 2.35 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 74.400, 92.600, 162.100, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 18.7 / 22.2 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One
(pdb code 5pgv). 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 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One, PDB code: 5pgv:
Jump to Fluorine binding site number: 1; 2; 3; 4;
In total 4 binding sites of Fluorine where determined in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One, PDB code: 5pgv:
Jump to Fluorine binding site number: 1; 2; 3; 4;
Fluorine binding site 1 out of 4 in 5pgv
Go back to
Fluorine Binding Sites List in 5pgv
Fluorine binding site 1 out
of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One
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 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One within 5.0Å range:
|
Fluorine binding site 2 out of 4 in 5pgv
Go back to
Fluorine Binding Sites List in 5pgv
Fluorine binding site 2 out
of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One
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 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One within 5.0Å range:
|
Fluorine binding site 3 out of 4 in 5pgv
Go back to
Fluorine Binding Sites List in 5pgv
Fluorine binding site 3 out
of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One
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 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One within 5.0Å range:
|
Fluorine binding site 4 out of 4 in 5pgv
Go back to
Fluorine Binding Sites List in 5pgv
Fluorine binding site 4 out
of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One
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 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 1-(3-Hydroxyazetidin-1-Yl)-2-[(2S,5R)-2-(4- Fluorophenyl)-5-Methoxyadamantan-2-Yl]Ethan-1-One within 5.0Å range:
|
Reference:
X.Y.Ye,
S.Y.Chen,
S.Wu,
D.S.Yoon,
H.Wang,
Z.Hong,
S.P.O'connor,
J.Li,
J.J.Li,
L.J.Kennedy,
S.J.Walker,
A.Nayeem,
S.Sheriff,
D.M.Camac,
V.Ramamurthy,
P.E.Morin,
R.Zebo,
J.R.Taylor,
N.N.Morgan,
R.P.Ponticiello,
T.Harrity,
A.Apedo,
R.Golla,
R.Seethala,
M.Wang,
T.W.Harper,
B.G.Sleczka,
B.He,
M.Kirby,
D.K.Leahy,
J.Li,
R.L.Hanson,
Z.Guo,
Y.X.Li,
J.D.Dimarco,
R.Scaringe,
B.Maxwell,
F.Moulin,
J.C.Barrish,
D.A.Gordon,
J.A.Robl.
Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-Hydroxyadamantan-2-Yl) -1-(3'-Hydroxyazetidin-1-Yl)Ethanone [Bms-816336], An Orally Active Novel Selective 11 Beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor. J. Med. Chem. V. 60 4932 2017.
ISSN: ISSN 1520-4804
PubMed: 28537398
DOI: 10.1021/ACS.JMEDCHEM.7B00211
Page generated: Thu Aug 1 12:46:16 2024
ISSN: ISSN 1520-4804
PubMed: 28537398
DOI: 10.1021/ACS.JMEDCHEM.7B00211
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