Fluorine »
PDB 5p93-5pzk »
5pgv »
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
Last articles
Zn in 9JPJZn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
