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Fluorine in PDB 5pgu: Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-[2-(4-Fluorophenyl)-2-Adamantyl]-1-(3- Methoxyazetidin-1-Yl)Ethanone

Enzymatic activity of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-[2-(4-Fluorophenyl)-2-Adamantyl]-1-(3- Methoxyazetidin-1-Yl)Ethanone

All present enzymatic activity of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-[2-(4-Fluorophenyl)-2-Adamantyl]-1-(3- Methoxyazetidin-1-Yl)Ethanone:
1.1.1.146;

Protein crystallography data

The structure of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-[2-(4-Fluorophenyl)-2-Adamantyl]-1-(3- Methoxyazetidin-1-Yl)Ethanone, PDB code: 5pgu was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.68 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.300, 93.800, 168.100, 90.00, 90.00, 90.00
R / Rfree (%) 23 / 25.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-[2-(4-Fluorophenyl)-2-Adamantyl]-1-(3- Methoxyazetidin-1-Yl)Ethanone (pdb code 5pgu). 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 2-[2-(4-Fluorophenyl)-2-Adamantyl]-1-(3- Methoxyazetidin-1-Yl)Ethanone, PDB code: 5pgu:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5pgu

Go back to Fluorine Binding Sites List in 5pgu
Fluorine binding site 1 out of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-[2-(4-Fluorophenyl)-2-Adamantyl]-1-(3- Methoxyazetidin-1-Yl)Ethanone


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 2-[2-(4-Fluorophenyl)-2-Adamantyl]-1-(3- Methoxyazetidin-1-Yl)Ethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:27.1
occ:1.00
 F21 A:8K4302 0.0 27.1 1.0
C15 A:8K4302 1.4 26.6 1.0
C14 A:8K4302 2.3 25.1 1.0
C16 A:8K4302 2.4 28.4 1.0
H44 A:8K4302 2.6 25.0 0.0
H45 A:8K4302 2.6 28.5 0.0
H52 A:8K4302 3.2 45.4 0.0
C A:SER125 3.4 39.4 1.0
CA A:SER125 3.5 33.8 1.0
O25 A:8K4302 3.5 44.9 1.0
C13 A:8K4302 3.6 25.8 1.0
C17 A:8K4302 3.6 30.2 1.0
O A:SER125 3.7 39.5 1.0
N A:LEU126 3.7 36.6 1.0
N A:SER125 3.8 33.4 1.0
O A:THR124 3.9 34.4 1.0
C26 A:8K4302 3.9 45.4 1.0
H47 A:8K4302 4.0 38.4 0.0
CG A:LEU126 4.0 42.0 1.0
C A:THR124 4.0 35.3 1.0
CB A:ALA226 4.1 32.5 1.0
C11 A:8K4302 4.1 27.2 1.0
CG2 A:THR124 4.4 31.8 1.0
H54 A:8K4302 4.4 45.4 0.0
CD2 A:LEU126 4.4 44.2 1.0
CA A:LEU126 4.4 37.3 1.0
H43 A:8K4302 4.5 25.8 0.0
H46 A:8K4302 4.5 30.3 0.0
CG1 A:VAL180 4.6 33.1 1.0
O A:HOH409 4.6 30.9 1.0
OG1 A:THR124 4.7 35.9 1.0
CB A:LEU126 4.7 37.1 1.0
C22 A:8K4302 4.8 38.4 1.0
C23 A:8K4302 4.8 40.1 1.0
H53 A:8K4302 4.8 45.4 0.0
CD1 A:LEU126 4.9 42.0 1.0
CB A:THR124 4.9 33.2 1.0
CB A:SER125 4.9 35.4 1.0

Fluorine binding site 2 out of 4 in 5pgu

Go back to Fluorine Binding Sites List in 5pgu
Fluorine binding site 2 out of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-[2-(4-Fluorophenyl)-2-Adamantyl]-1-(3- Methoxyazetidin-1-Yl)Ethanone


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 2-[2-(4-Fluorophenyl)-2-Adamantyl]-1-(3- Methoxyazetidin-1-Yl)Ethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:31.6
occ:1.00
 F21 B:8K4302 0.0 31.6 1.0
C15 B:8K4302 1.4 31.5 1.0
C16 B:8K4302 2.3 32.0 1.0
C14 B:8K4302 2.3 26.7 1.0
H45 B:8K4302 2.6 32.0 0.0
H44 B:8K4302 2.6 26.6 0.0
H52 B:8K4302 3.4 53.3 0.0
C B:SER125 3.6 29.5 1.0
C17 B:8K4302 3.6 30.1 1.0
C13 B:8K4302 3.6 26.5 1.0
O25 B:8K4302 3.6 50.4 1.0
O B:THR124 3.8 25.9 1.0
CA B:SER125 3.8 26.8 1.0
N B:LEU126 3.8 26.6 1.0
O B:SER125 3.9 28.5 1.0
H47 B:8K4302 3.9 35.0 0.0
CG B:LEU126 4.0 29.8 1.0
C26 B:8K4302 4.0 53.3 1.0
C B:THR124 4.0 27.9 1.0
CB B:ALA226 4.1 25.2 1.0
N B:SER125 4.1 26.7 1.0
C11 B:8K4302 4.1 27.7 1.0
H50 B:8K4302 4.2 33.6 0.0
CG2 B:THR124 4.3 31.9 1.0
H53 B:8K4302 4.4 53.3 0.0
CD2 B:LEU126 4.4 29.9 1.0
H46 B:8K4302 4.4 30.1 0.0
H43 B:8K4302 4.5 26.5 0.0
CA B:LEU126 4.5 26.2 1.0
C22 B:8K4302 4.6 35.0 1.0
C23 B:8K4302 4.7 40.6 1.0
CG1 B:VAL180 4.7 27.1 1.0
OG1 B:THR124 4.7 31.4 1.0
CB B:LEU126 4.7 25.7 1.0
CD1 B:LEU126 4.8 29.9 1.0
C24 B:8K4302 4.8 33.6 1.0
CB B:THR124 4.9 34.0 1.0
N19 B:8K4302 4.9 31.5 1.0
H54 B:8K4302 5.0 53.3 0.0

Fluorine binding site 3 out of 4 in 5pgu

Go back to Fluorine Binding Sites List in 5pgu
Fluorine binding site 3 out of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-[2-(4-Fluorophenyl)-2-Adamantyl]-1-(3- Methoxyazetidin-1-Yl)Ethanone


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 2-[2-(4-Fluorophenyl)-2-Adamantyl]-1-(3- Methoxyazetidin-1-Yl)Ethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F302

b:49.8
occ:1.00
 F21 D:8K4302 0.0 49.8 1.0
C15 D:8K4302 1.4 50.2 1.0
C14 D:8K4302 2.3 50.0 1.0
C16 D:8K4302 2.3 48.2 1.0
H45 D:8K4302 2.6 48.2 0.0
H44 D:8K4302 2.6 50.0 0.0
C D:SER125 3.4 47.0 1.0
N D:LEU126 3.5 44.2 1.0
CG D:LEU126 3.5 47.1 1.0
C17 D:8K4302 3.6 47.8 1.0
C13 D:8K4302 3.6 48.9 1.0
CA D:SER125 3.7 42.3 1.0
O D:SER125 3.7 46.3 1.0
H47 D:8K4302 3.7 48.9 0.0
O25 D:8K4302 3.8 53.0 1.0
CB D:ALA226 4.0 45.2 1.0
CD2 D:LEU126 4.0 47.3 1.0
H52 D:8K4302 4.1 54.0 0.0
C11 D:8K4302 4.1 47.8 1.0
CA D:LEU126 4.1 43.9 1.0
N D:SER125 4.2 42.3 1.0
O D:THR124 4.3 42.5 1.0
CB D:LEU126 4.3 43.4 1.0
CD1 D:LEU126 4.4 47.2 1.0
C D:THR124 4.4 44.1 1.0
H43 D:8K4302 4.5 48.9 0.0
CG2 D:THR124 4.5 45.4 1.0
H46 D:8K4302 4.5 47.8 0.0
C26 D:8K4302 4.5 54.0 1.0
CG1 D:VAL180 4.5 38.9 1.0
C22 D:8K4302 4.6 49.0 1.0
H50 D:8K4302 4.7 48.7 0.0
C23 D:8K4302 4.9 50.6 1.0
H53 D:8K4302 4.9 54.0 0.0

Fluorine binding site 4 out of 4 in 5pgu

Go back to Fluorine Binding Sites List in 5pgu
Fluorine binding site 4 out of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with 2-[2-(4-Fluorophenyl)-2-Adamantyl]-1-(3- Methoxyazetidin-1-Yl)Ethanone


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 2-[2-(4-Fluorophenyl)-2-Adamantyl]-1-(3- Methoxyazetidin-1-Yl)Ethanone within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F302

b:43.8
occ:1.00
 F21 E:8K4302 0.0 43.8 1.0
C15 E:8K4302 1.4 42.5 1.0
C16 E:8K4302 2.3 40.3 1.0
C14 E:8K4302 2.3 40.6 1.0
H45 E:8K4302 2.6 40.3 0.0
H44 E:8K4302 2.6 40.6 0.0
H53 E:8K4302 3.2 59.2 0.0
H52 E:8K4302 3.3 59.2 0.0
C E:SER125 3.4 56.6 1.0
CA E:SER125 3.5 52.1 1.0
C17 E:8K4302 3.6 40.5 1.0
C13 E:8K4302 3.6 38.7 1.0
N E:LEU126 3.6 53.0 1.0
C26 E:8K4302 3.7 59.3 1.0
O E:SER125 3.7 56.6 1.0
H47 E:8K4302 3.7 49.6 0.0
CG E:LEU126 3.8 57.2 1.0
O E:THR124 3.9 53.6 1.0
N E:SER125 3.9 52.2 1.0
H54 E:8K4302 3.9 59.2 0.0
CB E:ALA226 4.0 63.8 1.0
C E:THR124 4.1 54.6 1.0
C11 E:8K4302 4.1 40.2 1.0
CA E:LEU126 4.3 52.2 1.0
CD2 E:LEU126 4.4 59.2 1.0
CG2 E:THR124 4.4 61.6 1.0
H46 E:8K4302 4.4 40.4 0.0
H43 E:8K4302 4.5 38.6 0.0
CB E:LEU126 4.6 52.4 1.0
CG1 E:VAL180 4.6 41.8 1.0
CD1 E:LEU126 4.7 57.3 1.0
OG1 E:THR124 4.7 62.9 1.0
C22 E:8K4302 4.7 49.7 1.0
CB E:SER125 4.9 55.0 1.0
CB E:THR124 5.0 61.3 1.0
O25 E:8K4302 5.0 58.0 1.0

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 12:46:13 2024

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