Atomistry » Fluorine » PDB 4iju-4j0t » 4iju
Atomistry »
  Fluorine »
    PDB 4iju-4j0t »
      4iju »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy