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

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

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

Protein crystallography data

The structure of Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with Benzamide Inhibitor, PDB code: 3fco 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) 94.49 / 2.65
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 109.185, 109.185, 135.869, 90.00, 90.00, 120.00
R / Rfree (%) 22.2 / 25.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with Benzamide Inhibitor (pdb code 3fco). 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 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with Benzamide Inhibitor, PDB code: 3fco:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3fco

Go back to Fluorine Binding Sites List in 3fco
Fluorine binding site 1 out of 6 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 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 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F293

b:51.4
occ:1.00
 F2 A:IIG293 0.0 51.4 1.0
C9 A:IIG293 1.3 51.5 1.0
F1 A:IIG293 2.2 51.7 1.0
F3 A:IIG293 2.2 52.6 1.0
C8 A:IIG293 2.2 49.2 1.0
O1 A:IIG293 2.5 48.6 1.0
C10 A:IIG293 2.8 44.6 1.0
CB A:ALA226 3.2 63.6 1.0
C2 A:IIG293 3.5 46.0 1.0
O A:THR222 3.6 55.6 1.0
O A:THR124 4.0 53.2 1.0
CG2 A:THR222 4.1 52.3 1.0
C3 A:IIG293 4.3 44.4 1.0
C A:THR222 4.3 55.2 1.0
CA A:ALA223 4.4 55.1 1.0
C7 A:IIG293 4.4 45.0 1.0
CA A:ALA226 4.6 64.0 1.0
N A:ALA223 4.6 55.0 1.0
CA A:SER125 4.6 57.2 1.0
CD2 A:LEU126 4.7 55.4 1.0
CG A:LEU126 4.7 58.3 1.0
N A:ALA226 4.9 63.8 1.0
O A:ALA223 4.9 55.3 1.0
C A:THR124 5.0 54.0 1.0

Fluorine binding site 2 out of 6 in 3fco

Go back to Fluorine Binding Sites List in 3fco
Fluorine binding site 2 out of 6 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 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 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F293

b:52.6
occ:1.00
 F3 A:IIG293 0.0 52.6 1.0
C9 A:IIG293 1.3 51.5 1.0
F1 A:IIG293 2.2 51.7 1.0
F2 A:IIG293 2.2 51.4 1.0
C8 A:IIG293 2.3 49.2 1.0
C10 A:IIG293 2.6 44.6 1.0
CD2 A:LEU126 2.8 55.4 1.0
C2 A:IIG293 3.0 46.0 1.0
C7 A:IIG293 3.1 45.0 1.0
CG A:LEU126 3.3 58.3 1.0
O1 A:IIG293 3.6 48.6 1.0
CA A:SER125 3.8 57.2 1.0
N A:LEU126 3.8 59.0 1.0
C A:SER125 3.8 58.4 1.0
O A:THR124 3.9 53.2 1.0
C3 A:IIG293 4.1 44.4 1.0
CB A:ALA226 4.2 63.6 1.0
CD1 A:LEU126 4.2 55.8 1.0
C6 A:IIG293 4.3 47.0 1.0
C A:THR124 4.4 54.0 1.0
N A:SER125 4.4 54.8 1.0
CB A:LEU126 4.5 59.2 1.0
O A:SER125 4.5 60.2 1.0
CA A:LEU126 4.5 59.5 1.0
OG1 A:THR124 4.8 49.6 0.7
CB A:SER125 4.9 57.0 1.0

Fluorine binding site 3 out of 6 in 3fco

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Fluorine binding site 3 out of 6 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with 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 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F293

b:51.7
occ:1.00
 F1 A:IIG293 0.0 51.7 1.0
C9 A:IIG293 1.3 51.5 1.0
F3 A:IIG293 2.2 52.6 1.0
F2 A:IIG293 2.2 51.4 1.0
C8 A:IIG293 2.4 49.2 1.0
C2 A:IIG293 2.7 46.0 1.0
O1 A:IIG293 2.9 48.6 1.0
C3 A:IIG293 3.1 44.4 1.0
CB A:ALA226 3.3 63.6 1.0
CD2 A:LEU126 3.4 55.4 1.0
C7 A:IIG293 3.5 45.0 1.0
C10 A:IIG293 3.6 44.6 1.0
CG A:LEU126 3.7 58.3 1.0
CD1 A:LEU126 3.8 55.8 1.0
C4 A:IIG293 4.1 48.2 1.0
CA A:ALA223 4.1 55.1 1.0
O A:ALA223 4.3 55.3 1.0
C6 A:IIG293 4.5 47.0 1.0
O A:THR222 4.6 55.6 1.0
C5 A:IIG293 4.7 48.8 1.0
CA A:ALA226 4.7 64.0 1.0
C A:ALA223 4.7 55.5 1.0
CB A:ALA223 4.7 54.1 1.0
CG1 A:VAL227 5.0 67.6 1.0
N A:ALA223 5.0 55.0 1.0

Fluorine binding site 4 out of 6 in 3fco

Go back to Fluorine Binding Sites List in 3fco
Fluorine binding site 4 out of 6 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with Benzamide 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 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F293

b:60.5
occ:1.00
 F2 B:IIG293 0.0 60.5 1.0
C9 B:IIG293 1.3 59.5 1.0
F3 B:IIG293 2.1 62.8 1.0
C8 B:IIG293 2.2 56.9 1.0
F1 B:IIG293 2.2 57.8 1.0
C10 B:IIG293 2.5 52.0 1.0
O1 B:IIG293 2.7 52.9 1.0
O B:THR124 3.1 54.7 1.0
C2 B:IIG293 3.5 56.8 1.0
CB B:ALA226 3.7 66.3 1.0
CG2 B:THR222 3.9 53.1 1.0
C B:THR124 4.1 54.7 1.0
C7 B:IIG293 4.2 56.3 1.0
CA B:SER125 4.3 56.8 1.0
C3 B:IIG293 4.4 59.3 1.0
O B:THR222 4.5 53.7 1.0
N B:SER125 4.7 55.4 1.0
CD2 B:LEU126 4.7 60.4 1.0
CG2 B:THR124 4.8 48.8 0.7
C B:THR222 4.9 54.2 1.0
C B:SER125 4.9 57.3 1.0
CB B:THR222 4.9 53.5 1.0

Fluorine binding site 5 out of 6 in 3fco

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Fluorine binding site 5 out of 6 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with Benzamide 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 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F293

b:62.8
occ:1.00
 F3 B:IIG293 0.0 62.8 1.0
C9 B:IIG293 1.3 59.5 1.0
F2 B:IIG293 2.1 60.5 1.0
F1 B:IIG293 2.2 57.8 1.0
C8 B:IIG293 2.3 56.9 1.0
C10 B:IIG293 2.8 52.0 1.0
C2 B:IIG293 2.8 56.8 1.0
C7 B:IIG293 2.9 56.3 1.0
CD2 B:LEU126 3.0 60.4 1.0
O1 B:IIG293 3.6 52.9 1.0
O B:THR124 3.6 54.7 1.0
CG B:LEU126 3.8 59.1 1.0
C3 B:IIG293 3.9 59.3 1.0
C B:SER125 4.0 57.3 1.0
CG2 B:THR124 4.0 48.8 0.7
CA B:SER125 4.0 56.8 1.0
C6 B:IIG293 4.0 57.5 1.0
C B:THR124 4.2 54.7 1.0
N B:LEU126 4.2 57.8 1.0
O B:SER125 4.3 57.8 1.0
N B:SER125 4.4 55.4 1.0
CB B:ALA226 4.6 66.3 1.0
CD1 B:LEU126 4.6 58.2 1.0
C4 B:IIG293 4.9 59.4 1.0
C5 B:IIG293 4.9 58.5 1.0
CA B:LEU126 4.9 57.8 1.0

Fluorine binding site 6 out of 6 in 3fco

Go back to Fluorine Binding Sites List in 3fco
Fluorine binding site 6 out of 6 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with Benzamide 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 11BETA-Hydroxysteroid Dehydrogenase 1 (11B-HSD1) in Complex with Benzamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F293

b:57.8
occ:1.00
 F1 B:IIG293 0.0 57.8 1.0
C9 B:IIG293 1.3 59.5 1.0
F2 B:IIG293 2.2 60.5 1.0
F3 B:IIG293 2.2 62.8 1.0
C8 B:IIG293 2.3 56.9 1.0
O1 B:IIG293 2.7 52.9 1.0
C2 B:IIG293 2.8 56.8 1.0
CB B:ALA226 3.2 66.3 1.0
C3 B:IIG293 3.2 59.3 1.0
C10 B:IIG293 3.6 52.0 1.0
C7 B:IIG293 3.7 56.3 1.0
CD2 B:LEU126 3.7 60.4 1.0
CG B:LEU126 4.0 59.1 1.0
CD1 B:LEU126 4.1 58.2 1.0
CA B:ALA223 4.2 56.0 1.0
C4 B:IIG293 4.3 59.4 1.0
O B:ALA223 4.4 56.3 1.0
O B:THR222 4.5 53.7 1.0
CA B:ALA226 4.5 66.6 1.0
C6 B:IIG293 4.7 57.5 1.0
C B:ALA223 4.9 56.5 1.0
CB B:ALA223 4.9 56.0 1.0
N B:ALA223 4.9 54.8 1.0
N B:ALA226 4.9 65.1 1.0
C5 B:IIG293 4.9 58.5 1.0
C B:THR222 4.9 54.2 1.0
C B:ALA226 5.0 68.2 1.0

Reference:

D.L.Mcminn, Y.Rew, A.Sudom, S.Caille, M.Degraffenreid, X.He, R.Hungate, B.Jiang, J.Jaen, L.D.Julian, J.Kaizerman, P.Novak, D.Sun, H.Tu, S.Ursu, N.P.Walker, X.Yan, Q.Ye, Z.Wang, J.P.Powers. Optimization of Novel Di-Substituted Cyclohexylbenzamide Derivatives As Potent 11 Beta-HSD1 Inhibitors. Bioorg.Med.Chem.Lett. V. 19 1446 2009.
ISSN: ISSN 0960-894X
PubMed: 19185488
DOI: 10.1016/J.BMCL.2009.01.026
Page generated: Sun Dec 13 11:45:59 2020

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