Atomistry » Fluorine » PDB 3fls-3g70 » 3frj
Atomistry »
  Fluorine »
    PDB 3fls-3g70 »
      3frj »

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

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