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Fluorine 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;

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:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 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 (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 Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4iju

Go back to Fluorine Binding Sites List in 4iju
Fluorine binding site 1 out of 4 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

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 (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:
probe atom residue distance (Å) B Occ
A:F302

b:31.7
occ:1.00
 F25 A:1EO302 0.0 31.7 1.0
C2 A:1EO302 1.4 24.6 1.0
C1 A:1EO302 2.3 20.1 1.0
C3 A:1EO302 2.4 21.6 1.0
O24 A:1EO302 2.6 21.5 1.0
C12 A:1EO302 3.0 21.8 1.0
N A:LEU217 3.2 15.2 1.0
C13 A:1EO302 3.4 22.4 1.0
O A:HOH477 3.5 22.4 1.0
C A:GLY216 3.6 17.1 1.0
CA A:GLY216 3.6 13.1 1.0
C6 A:1EO302 3.6 17.9 1.0
C4 A:1EO302 3.7 21.1 1.0
C7 A:1EO302 3.9 20.6 1.0
CA A:LEU217 3.9 14.9 1.0
CB A:LEU217 4.1 14.2 1.0
C5 A:1EO302 4.2 20.5 1.0
SD A:MET233 4.2 39.0 1.0
CD1 A:LEU171 4.4 13.5 1.0
O A:GLY216 4.4 15.9 1.0
N10 A:1EO302 4.4 20.2 1.0
C14 A:1EO302 4.5 20.1 1.0
CB A:LEU171 4.6 10.4 1.0
O A:LEU215 4.7 14.7 1.0
CE A:MET233 4.7 36.5 1.0
N15 A:1EO302 4.8 21.5 1.0
N A:GLY216 4.9 14.2 1.0
CG A:LEU171 5.0 13.2 1.0

Fluorine binding site 2 out of 4 in 4iju

Go back to Fluorine Binding Sites List in 4iju
Fluorine binding site 2 out of 4 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

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 (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:
probe atom residue distance (Å) B Occ
B:F302

b:28.9
occ:1.00
 F25 B:1EO302 0.0 28.9 1.0
C2 B:1EO302 1.4 23.0 1.0
C1 B:1EO302 2.4 18.6 1.0
C3 B:1EO302 2.4 20.9 1.0
O24 B:1EO302 2.7 19.0 1.0
C12 B:1EO302 3.0 18.1 1.0
N B:LEU217 3.1 13.8 1.0
C13 B:1EO302 3.3 19.5 1.0
C B:GLY216 3.4 17.3 1.0
CA B:GLY216 3.6 13.4 1.0
O B:HOH457 3.6 15.3 1.0
C4 B:1EO302 3.7 18.6 1.0
C6 B:1EO302 3.7 15.9 1.0
CA B:LEU217 3.9 13.2 1.0
C7 B:1EO302 3.9 18.2 1.0
CB B:LEU217 4.0 13.2 1.0
C5 B:1EO302 4.1 18.9 1.0
SD B:MET233 4.2 39.5 1.0
O B:GLY216 4.3 16.6 1.0
C14 B:1EO302 4.4 20.2 1.0
CD1 B:LEU171 4.4 18.7 1.0
N10 B:1EO302 4.5 18.1 1.0
O B:LEU215 4.6 16.4 1.0
CB B:LEU171 4.7 13.7 1.0
N15 B:1EO302 4.8 18.9 1.0
N B:GLY216 4.8 13.8 1.0
C11 B:1EO302 4.9 20.9 1.0

Fluorine binding site 3 out of 4 in 4iju

Go back to Fluorine Binding Sites List in 4iju
Fluorine binding site 3 out of 4 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

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 (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:
probe atom residue distance (Å) B Occ
D:F302

b:29.3
occ:1.00
 F25 D:1EO302 0.0 29.3 1.0
C2 D:1EO302 1.4 23.4 1.0
C1 D:1EO302 2.4 19.9 1.0
C3 D:1EO302 2.4 18.6 1.0
O24 D:1EO302 2.6 20.2 1.0
C12 D:1EO302 3.0 18.2 1.0
N D:LEU217 3.1 15.5 1.0
O D:HOH442 3.3 23.1 1.0
C13 D:1EO302 3.4 15.7 1.0
C D:GLY216 3.6 17.9 1.0
CA D:GLY216 3.7 13.6 1.0
C4 D:1EO302 3.7 17.4 1.0
C6 D:1EO302 3.7 16.3 1.0
CA D:LEU217 3.9 16.3 1.0
C7 D:1EO302 3.9 17.1 1.0
CB D:LEU217 4.0 17.1 1.0
C5 D:1EO302 4.2 19.8 1.0
CD1 D:LEU171 4.4 21.0 1.0
SD D:MET233 4.4 40.6 1.0
N10 D:1EO302 4.5 17.4 1.0
C14 D:1EO302 4.5 17.1 1.0
O D:GLY216 4.5 17.5 1.0
CB D:LEU171 4.6 13.9 1.0
CE D:MET233 4.6 37.7 1.0
O D:LEU215 4.8 17.2 1.0
CD1 D:LEU217 4.8 21.9 1.0
N15 D:1EO302 4.9 18.3 1.0
N D:GLY216 5.0 15.1 1.0
OD1 D:ASP259 5.0 23.6 1.0
CG D:LEU171 5.0 19.6 1.0

Fluorine binding site 4 out of 4 in 4iju

Go back to Fluorine Binding Sites List in 4iju
Fluorine binding site 4 out of 4 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

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 (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:
probe atom residue distance (Å) B Occ
E:F302

b:35.3
occ:1.00
 F25 E:1EO302 0.0 35.3 1.0
C2 E:1EO302 1.4 30.3 1.0
C1 E:1EO302 2.4 28.1 1.0
C3 E:1EO302 2.4 27.2 1.0
O24 E:1EO302 2.7 26.2 1.0
C12 E:1EO302 3.1 25.5 1.0
O E:HOH461 3.2 27.1 1.0
C13 E:1EO302 3.3 24.3 1.0
SD E:MET233 3.4 39.6 1.0
N E:LEU217 3.4 19.9 1.0
C6 E:1EO302 3.7 26.7 1.0
C4 E:1EO302 3.7 26.6 1.0
CA E:GLY216 3.8 17.7 1.0
C E:GLY216 3.9 21.4 1.0
CE E:MET233 4.0 35.5 1.0
C7 E:1EO302 4.0 23.0 1.0
C5 E:1EO302 4.1 28.2 1.0
CD1 E:LEU171 4.2 21.8 1.0
CA E:LEU217 4.3 20.5 1.0
CB E:LEU217 4.4 20.9 1.0
C14 E:1EO302 4.5 23.4 1.0
CB E:LEU171 4.5 17.1 1.0
N10 E:1EO302 4.7 22.1 1.0
O E:GLY216 4.8 20.8 1.0
CG E:LEU171 4.9 22.4 1.0
OD1 E:ASP259 4.9 30.2 1.0
CG E:MET233 4.9 36.0 1.0
N15 E:1EO302 5.0 22.0 1.0
O E:LEU215 5.0 19.9 1.0

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

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