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Fluorine in PDB 3frj: Crystal Structure of 11B-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Piperidyl Benzamide Inhibitor

Enzymatic activity of Crystal Structure of 11B-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Piperidyl Benzamide Inhibitor

All present enzymatic activity of Crystal Structure of 11B-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Piperidyl Benzamide Inhibitor:
1.1.1.146;

Protein crystallography data

The structure of Crystal Structure of 11B-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Piperidyl Benzamide Inhibitor, PDB code: 3frj was solved by Z.Wang, A.Sudom, N.P.Walker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 75.34 / 2.30
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 104.917, 104.917, 134.784, 90.00, 90.00, 120.00
R / Rfree (%) 19.2 / 23.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of 11B-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Piperidyl Benzamide Inhibitor (pdb code 3frj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of 11B-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Piperidyl Benzamide Inhibitor, PDB code: 3frj:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3frj

Go back to Fluorine Binding Sites List in 3frj
Fluorine binding site 1 out of 3 in the Crystal Structure of 11B-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Piperidyl Benzamide Inhibitor


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-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Piperidyl Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:45.3
occ:1.00
 F23 B:A492 0.0 45.3 1.0
C8 B:A492 1.3 45.8 1.0
F21 B:A492 2.2 46.2 1.0
F22 B:A492 2.2 47.5 1.0
C7 B:A492 2.2 44.1 1.0
O10 B:A492 2.6 43.9 1.0
C9 B:A492 2.7 39.6 1.0
O B:THR124 3.2 40.9 1.0
C1 B:A492 3.5 45.4 1.0
CB B:ALA226 3.6 47.2 1.0
CG2 B:THR222 4.0 35.3 1.0
O B:HOH348 4.0 44.1 1.0
O B:THR222 4.1 37.1 1.0
CA B:SER125 4.1 45.2 1.0
C B:THR124 4.2 40.4 1.0
C2 B:A492 4.3 44.0 1.0
O B:HOH346 4.4 50.6 1.0
C6 B:A492 4.4 41.2 1.0
O B:HOH310 4.5 48.6 1.0
N B:SER125 4.6 42.3 1.0
C B:THR222 4.7 37.6 1.0
O B:HOH322 4.8 41.7 1.0
C B:SER125 4.8 46.1 1.0
O B:HOH371 4.9 52.5 1.0
CA B:ALA223 4.9 39.1 1.0
N B:LEU126 5.0 46.5 1.0

Fluorine binding site 2 out of 3 in 3frj

Go back to Fluorine Binding Sites List in 3frj
Fluorine binding site 2 out of 3 in the Crystal Structure of 11B-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Piperidyl Benzamide Inhibitor


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-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Piperidyl Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:46.2
occ:1.00
 F21 B:A492 0.0 46.2 1.0
C8 B:A492 1.3 45.8 1.0
F22 B:A492 2.1 47.5 1.0
F23 B:A492 2.2 45.3 1.0
C7 B:A492 2.3 44.1 1.0
O10 B:A492 2.7 43.9 1.0
C1 B:A492 2.8 45.4 1.0
CB B:ALA226 3.2 47.2 1.0
C6 B:A492 3.2 41.2 1.0
C9 B:A492 3.7 39.6 1.0
C2 B:A492 3.7 44.0 1.0
CD2 B:LEU126 3.9 48.9 1.0
CG B:LEU126 4.0 48.5 1.0
C5 B:A492 4.3 44.5 1.0
CA B:ALA223 4.3 39.1 1.0
CD1 B:LEU126 4.5 44.1 1.0
O B:ALA223 4.5 38.9 1.0
O B:THR222 4.5 37.1 1.0
C3 B:A492 4.6 44.6 1.0
CA B:ALA226 4.6 48.0 1.0
CG1 B:VAL227 4.7 46.4 1.0
O B:HOH310 4.8 48.6 1.0
CB B:ALA223 4.8 38.0 1.0
C4 B:A492 4.9 42.9 1.0
C B:ALA223 4.9 39.4 1.0

Fluorine binding site 3 out of 3 in 3frj

Go back to Fluorine Binding Sites List in 3frj
Fluorine binding site 3 out of 3 in the Crystal Structure of 11B-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Piperidyl Benzamide Inhibitor


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-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Piperidyl Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:47.5
occ:1.00
 F22 B:A492 0.0 47.5 1.0
C8 B:A492 1.3 45.8 1.0
F21 B:A492 2.1 46.2 1.0
F23 B:A492 2.2 45.3 1.0
C7 B:A492 2.4 44.1 1.0
C1 B:A492 2.8 45.4 1.0
C2 B:A492 2.9 44.0 1.0
C9 B:A492 3.0 39.6 1.0
CD2 B:LEU126 3.4 48.9 1.0
O10 B:A492 3.6 43.9 1.0
CA B:SER125 3.7 45.2 1.0
O B:THR124 3.7 40.9 1.0
C B:SER125 3.8 46.1 1.0
N B:LEU126 3.9 46.5 1.0
CG B:LEU126 3.9 48.5 1.0
C6 B:A492 4.0 41.2 1.0
OG1 B:THR124 4.0 34.5 0.7
C B:THR124 4.1 40.4 1.0
C3 B:A492 4.1 44.6 1.0
N B:SER125 4.1 42.3 1.0
O B:SER125 4.4 45.8 1.0
CB B:ALA226 4.6 47.2 1.0
CA B:LEU126 4.7 45.8 1.0
O B:HOH310 4.8 48.6 1.0
CB B:LEU126 4.9 46.3 1.0
C5 B:A492 4.9 44.5 1.0
C4 B:A492 4.9 42.9 1.0
CG1 B:VAL180 5.0 31.5 1.0
CD1 B:LEU126 5.0 44.1 1.0

Reference:

Y.Rew, D.L.Mcminn, Z.Wang, X.He, R.W.Hungate, J.C.Jaen, A.Sudom, D.Sun, H.Tu, S.Ursu, E.Villemure, N.P.Walker, X.Yan, Q.Ye, J.P.Powers. Discovery and Optimization of Piperidyl Benzamide Derivatives As A Novel Class of 11BETA-HSD1 Inhibitors. Bioorg.Med.Chem.Lett. V. 19 1797 2009.
ISSN: ISSN 0960-894X
PubMed: 19217779
DOI: 10.1016/J.BMCL.2009.01.058
Page generated: Wed Jul 31 18:40:28 2024

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