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Fluorine in PDB 3pdj: Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor

Enzymatic activity of Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor

All present enzymatic activity of Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor:
1.1.1.146;

Protein crystallography data

The structure of Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor, PDB code: 3pdj 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) 92.85 / 2.30
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 107.044, 107.044, 132.918, 90.00, 90.00, 120.00
R / Rfree (%) 21.1 / 24.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor (pdb code 3pdj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor, PDB code: 3pdj:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3pdj

Go back to Fluorine Binding Sites List in 3pdj
Fluorine binding site 1 out of 6 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide 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 Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:40.2
occ:1.00
 F21 A:3PJ1 0.0 40.2 1.0
C8 A:3PJ1 1.3 43.1 1.0
F23 A:3PJ1 2.2 45.5 1.0
F22 A:3PJ1 2.2 44.5 1.0
CBZ A:3PJ1 2.3 42.0 1.0
O10 A:3PJ1 2.7 42.3 1.0
CBV A:3PJ1 2.8 42.1 1.0
CB A:ALA226 3.2 47.6 1.0
C6 A:3PJ1 3.2 41.5 1.0
CBU A:3PJ1 3.6 41.2 1.0
C2 A:3PJ1 3.7 43.7 1.0
CD2 A:LEU126 3.7 43.4 1.0
CG A:LEU126 3.9 44.8 1.0
CD1 A:LEU126 4.0 43.4 1.0
CA A:ALA223 4.1 42.5 1.0
C5 A:3PJ1 4.3 41.8 1.0
O A:THR222 4.5 42.9 1.0
O A:ALA223 4.6 42.5 1.0
CA A:ALA226 4.6 47.8 1.0
CAV A:3PJ1 4.6 44.0 1.0
CB A:ALA223 4.7 41.4 1.0
C A:ALA223 4.8 42.9 1.0
N A:ALA223 4.8 42.3 1.0
C4 A:3PJ1 4.9 43.1 1.0
C A:THR222 4.9 42.1 1.0

Fluorine binding site 2 out of 6 in 3pdj

Go back to Fluorine Binding Sites List in 3pdj
Fluorine binding site 2 out of 6 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide 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 Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:44.5
occ:1.00
 F22 A:3PJ1 0.0 44.5 1.0
C8 A:3PJ1 1.3 43.1 1.0
F21 A:3PJ1 2.2 40.2 1.0
F23 A:3PJ1 2.2 45.5 1.0
CBZ A:3PJ1 2.4 42.0 1.0
CBU A:3PJ1 2.9 41.2 1.0
CBV A:3PJ1 2.9 42.1 1.0
C2 A:3PJ1 3.1 43.7 1.0
CD2 A:LEU126 3.3 43.4 1.0
O A:THR124 3.5 43.0 1.0
O10 A:3PJ1 3.6 42.3 1.0
CG2 A:THR124 3.7 38.1 0.7
CG A:LEU126 3.8 44.8 1.0
CA A:SER125 3.9 44.7 1.0
C A:THR124 4.0 42.7 1.0
C A:SER125 4.0 44.8 1.0
N A:LEU126 4.0 44.6 1.0
C6 A:3PJ1 4.1 41.5 1.0
N A:SER125 4.2 43.6 1.0
CAV A:3PJ1 4.3 44.0 1.0
CB A:ALA226 4.4 47.6 1.0
O A:SER125 4.6 45.2 1.0
CD1 A:LEU126 4.7 43.4 1.0
CA A:LEU126 4.8 45.0 1.0
CB A:THR124 4.9 40.8 0.7
CB A:LEU126 5.0 43.9 1.0
CA A:THR124 5.0 41.4 1.0

Fluorine binding site 3 out of 6 in 3pdj

Go back to Fluorine Binding Sites List in 3pdj
Fluorine binding site 3 out of 6 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide 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 Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:45.5
occ:1.00
 F23 A:3PJ1 0.0 45.5 1.0
C8 A:3PJ1 1.3 43.1 1.0
F21 A:3PJ1 2.2 40.2 1.0
F22 A:3PJ1 2.2 44.5 1.0
CBZ A:3PJ1 2.3 42.0 1.0
O10 A:3PJ1 2.7 42.3 1.0
CBU A:3PJ1 2.8 41.2 1.0
CB A:ALA226 3.4 47.6 1.0
O A:THR124 3.4 43.0 1.0
CBV A:3PJ1 3.6 42.1 1.0
O A:HOH343 3.8 45.5 1.0
CG2 A:THR222 3.8 42.2 1.0
O A:THR222 3.9 42.9 1.0
C A:THR222 4.4 42.1 1.0
C A:THR124 4.4 42.7 1.0
C2 A:3PJ1 4.4 43.7 1.0
C6 A:3PJ1 4.5 41.5 1.0
CA A:SER125 4.6 44.7 1.0
CA A:ALA223 4.7 42.5 1.0
N A:ALA223 4.8 42.3 1.0
CA A:ALA226 4.8 47.8 1.0
O A:HOH324 4.9 45.8 1.0
CB A:THR222 4.9 41.4 1.0
N A:SER125 5.0 43.6 1.0

Fluorine binding site 4 out of 6 in 3pdj

Go back to Fluorine Binding Sites List in 3pdj
Fluorine binding site 4 out of 6 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor


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 Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:40.2
occ:1.00
 F21 B:3PJ2 0.0 40.2 1.0
C8 B:3PJ2 1.3 38.7 1.0
F23 B:3PJ2 2.1 41.5 1.0
F22 B:3PJ2 2.1 41.7 1.0
CBZ B:3PJ2 2.3 38.0 1.0
O10 B:3PJ2 2.7 39.2 1.0
CBV B:3PJ2 2.8 37.9 1.0
CB B:ALA226 3.0 44.1 1.0
C6 B:3PJ2 3.3 35.9 1.0
CBU B:3PJ2 3.7 34.5 1.0
C2 B:3PJ2 3.7 35.7 1.0
CG B:LEU126 3.7 44.5 1.0
CD2 B:LEU126 3.8 42.4 1.0
CD1 B:LEU126 3.8 43.1 1.0
CA B:ALA223 3.9 39.2 1.0
O B:ALA223 4.2 38.7 1.0
C5 B:3PJ2 4.4 35.3 1.0
CB B:ALA223 4.4 39.0 1.0
CA B:ALA226 4.4 44.4 1.0
O B:THR222 4.4 38.6 1.0
C B:ALA223 4.6 39.5 1.0
CAV B:3PJ2 4.7 36.1 1.0
N B:ALA223 4.8 39.3 1.0
CG1 B:VAL227 4.9 44.4 1.0
C B:THR222 5.0 39.3 1.0
N B:ALA226 5.0 44.4 1.0
C4 B:3PJ2 5.0 35.2 1.0

Fluorine binding site 5 out of 6 in 3pdj

Go back to Fluorine Binding Sites List in 3pdj
Fluorine binding site 5 out of 6 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:41.7
occ:1.00
 F22 B:3PJ2 0.0 41.7 1.0
C8 B:3PJ2 1.3 38.7 1.0
F23 B:3PJ2 2.1 41.5 1.0
F21 B:3PJ2 2.1 40.2 1.0
CBZ B:3PJ2 2.3 38.0 1.0
CBV B:3PJ2 2.9 37.9 1.0
CBU B:3PJ2 2.9 34.5 1.0
C2 B:3PJ2 3.1 35.7 1.0
CD2 B:LEU126 3.4 42.4 1.0
CG B:LEU126 3.5 44.5 1.0
O10 B:3PJ2 3.5 39.2 1.0
C B:SER125 3.8 46.9 1.0
O B:THR124 3.9 46.8 1.0
N B:LEU126 3.9 46.1 1.0
C6 B:3PJ2 4.0 35.9 1.0
CA B:SER125 4.1 47.3 1.0
CB B:ALA226 4.2 44.1 1.0
O B:SER125 4.2 47.4 1.0
CG2 B:THR124 4.3 43.3 0.7
CAV B:3PJ2 4.3 36.1 1.0
C B:THR124 4.3 45.8 1.0
N B:SER125 4.4 46.7 1.0
CD1 B:LEU126 4.4 43.1 1.0
CA B:LEU126 4.6 45.4 1.0
CB B:LEU126 4.6 45.1 1.0
O B:HOH334 4.7 45.4 1.0
O B:HOH370 4.8 47.9 1.0

Fluorine binding site 6 out of 6 in 3pdj

Go back to Fluorine Binding Sites List in 3pdj
Fluorine binding site 6 out of 6 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:41.5
occ:1.00
 F23 B:3PJ2 0.0 41.5 1.0
C8 B:3PJ2 1.3 38.7 1.0
F21 B:3PJ2 2.1 40.2 1.0
F22 B:3PJ2 2.1 41.7 1.0
CBZ B:3PJ2 2.3 38.0 1.0
O10 B:3PJ2 2.7 39.2 1.0
CBU B:3PJ2 2.8 34.5 1.0
CB B:ALA226 3.3 44.1 1.0
O B:HOH370 3.3 47.9 1.0
O B:THR124 3.6 46.8 1.0
CBV B:3PJ2 3.6 37.9 1.0
O B:THR222 3.9 38.6 1.0
O B:HOH317 3.9 40.2 1.0
CG2 B:THR222 4.0 39.1 1.0
O B:HOH326 4.2 50.4 1.0
C2 B:3PJ2 4.4 35.7 1.0
C B:THR222 4.4 39.3 1.0
C B:THR124 4.5 45.8 1.0
C6 B:3PJ2 4.5 35.9 1.0
CA B:ALA223 4.5 39.2 1.0
CA B:SER125 4.6 47.3 1.0
CA B:ALA226 4.7 44.4 1.0
O B:HOH334 4.7 45.4 1.0
N B:ALA223 4.8 39.3 1.0
CG B:LEU126 4.8 44.5 1.0
O B:HOH302 4.9 37.5 1.0
N B:SER125 4.9 46.7 1.0
C B:SER125 5.0 46.9 1.0

Reference:

D.Sun, Z.Wang, S.Caille, M.Degraffenreid, F.Gonzalez-Lopez De Turiso, R.Hungate, J.C.Jaen, B.Jiang, L.D.Julian, R.Kelly, D.L.Mcminn, J.Kaizerman, Y.Rew, A.Sudom, H.Tu, S.Ursu, N.Walker, M.Willcockson, X.Yan, Q.Ye, J.P.Powers. Synthesis and Optimization of Novel 4,4-Disubstituted Cyclohexylbenzamide Derivatives As Potent 11BETA-HSD1 Inhibitors Bioorg.Med.Chem.Lett. V. 21 405 2011.
ISSN: ISSN 0960-894X
PubMed: 21093258
DOI: 10.1016/J.BMCL.2010.10.129
Page generated: Wed Jul 31 21:39:00 2024

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