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Fluorine in PDB 3d4n: Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor

Enzymatic activity of Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor

All present enzymatic activity of Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor:
1.1.1.146;

Protein crystallography data

The structure of Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor, PDB code: 3d4n was solved by Z.Wang, J.Liu, A.Sudom, N.P.Walker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 76.92 / 2.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 56.619, 153.759, 73.908, 90.00, 93.11, 90.00
R / Rfree (%) 22.7 / 25.9

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor (pdb code 3d4n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor, PDB code: 3d4n:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 3d4n

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Fluorine binding site 1 out of 12 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide 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 (HSD1) in Complex with Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F293

b:30.2
occ:1.00
 F4 A:D4N293 0.0 30.2 1.0
C2 A:D4N293 1.3 29.9 1.0
F3 A:D4N293 2.2 30.6 1.0
F1 A:D4N293 2.2 30.7 1.0
C5 A:D4N293 2.3 28.8 1.0
O6 A:D4N293 2.6 28.4 1.0
C8 A:D4N293 2.9 27.9 1.0
CB A:ALA226 3.3 37.2 1.0
C9 A:D4N293 3.3 27.5 1.0
C7 A:D4N293 3.6 28.5 1.0
C13 A:D4N293 3.8 27.1 1.0
CG A:LEU126 3.8 24.2 1.0
CD2 A:LEU126 3.9 24.1 1.0
CG1 A:VAL227 4.0 38.5 1.0
CD1 A:LEU126 4.4 24.1 1.0
C10 A:D4N293 4.4 26.7 1.0
C A:ALA226 4.5 37.6 1.0
CA A:ALA226 4.5 37.3 1.0
O A:ALA226 4.7 37.8 1.0
C12 A:D4N293 4.8 26.3 1.0
N A:LEU126 4.9 23.5 1.0
N A:VAL227 4.9 38.0 1.0
O A:ALA223 5.0 33.4 1.0

Fluorine binding site 2 out of 12 in 3d4n

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Fluorine binding site 2 out of 12 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide 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 (HSD1) in Complex with Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F293

b:30.7
occ:1.00
 F1 A:D4N293 0.0 30.7 1.0
C2 A:D4N293 1.3 29.9 1.0
F3 A:D4N293 2.2 30.6 1.0
F4 A:D4N293 2.2 30.2 1.0
C5 A:D4N293 2.4 28.8 1.0
C8 A:D4N293 2.8 27.9 1.0
C13 A:D4N293 2.9 27.1 1.0
C7 A:D4N293 3.0 28.5 1.0
CG1 A:VAL180 3.4 19.6 1.0
O6 A:D4N293 3.5 28.4 1.0
CD2 A:LEU126 3.7 24.1 1.0
C9 A:D4N293 3.9 27.5 1.0
C12 A:D4N293 4.0 26.3 1.0
CG A:LEU126 4.3 24.2 1.0
CG2 A:THR124 4.3 21.6 0.7
CB A:VAL180 4.6 19.5 1.0
O A:SER125 4.6 23.3 1.0
C A:SER125 4.7 23.2 1.0
O A:HOH315 4.7 12.6 1.0
OG1 A:THR124 4.7 21.7 0.3
O A:MET179 4.8 20.3 1.0
C10 A:D4N293 4.8 26.7 1.0
N A:LEU126 4.9 23.5 1.0
C11 A:D4N293 4.9 26.0 1.0
CB A:ALA226 5.0 37.2 1.0

Fluorine binding site 3 out of 12 in 3d4n

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Fluorine binding site 3 out of 12 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide 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 (HSD1) in Complex with Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F293

b:30.6
occ:1.00
 F3 A:D4N293 0.0 30.6 1.0
C2 A:D4N293 1.3 29.9 1.0
F1 A:D4N293 2.2 30.7 1.0
F4 A:D4N293 2.2 30.2 1.0
C5 A:D4N293 2.3 28.8 1.0
C7 A:D4N293 2.8 28.5 1.0
O6 A:D4N293 2.8 28.4 1.0
O A:THR124 3.2 22.0 1.0
CB A:ALA226 3.4 37.2 1.0
OG1 A:THR124 3.6 21.7 0.3
C8 A:D4N293 3.6 27.9 1.0
C A:THR124 3.7 22.0 1.0
CA A:SER125 3.7 22.9 1.0
CG2 A:THR124 3.9 21.6 0.7
C A:SER125 3.9 23.2 1.0
N A:SER125 4.0 22.5 1.0
CB A:THR124 4.2 21.7 0.3
CB A:THR124 4.2 21.6 0.7
O A:SER125 4.2 23.3 1.0
N A:LEU126 4.3 23.5 1.0
C13 A:D4N293 4.3 27.1 1.0
C9 A:D4N293 4.6 27.5 1.0
CA A:THR124 4.6 21.7 1.0
CG A:LEU126 4.7 24.2 1.0
CD2 A:LEU126 4.8 24.1 1.0
CA A:ALA226 4.9 37.3 1.0

Fluorine binding site 4 out of 12 in 3d4n

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Fluorine binding site 4 out of 12 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide 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 (HSD1) in Complex with Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F293

b:31.1
occ:1.00
 F4 B:D4N293 0.0 31.1 1.0
C2 B:D4N293 1.3 30.4 1.0
F1 B:D4N293 2.2 31.2 1.0
F3 B:D4N293 2.2 30.1 1.0
C5 B:D4N293 2.3 29.9 1.0
O6 B:D4N293 2.7 29.8 1.0
C8 B:D4N293 2.8 29.6 1.0
C9 B:D4N293 3.2 29.6 1.0
CB B:ALA226 3.5 37.5 1.0
C7 B:D4N293 3.6 30.3 1.0
C13 B:D4N293 3.8 29.3 1.0
CG B:LEU126 3.9 31.2 1.0
CG1 B:VAL227 4.0 39.4 1.0
CD2 B:LEU126 4.2 30.9 1.0
CD1 B:LEU126 4.3 31.0 1.0
C10 B:D4N293 4.4 29.3 1.0
C B:ALA226 4.6 38.0 1.0
CA B:ALA226 4.7 37.6 1.0
O B:ALA223 4.7 33.8 1.0
C12 B:D4N293 4.8 29.4 1.0
N B:VAL227 4.8 38.6 1.0
O B:ALA226 5.0 38.0 1.0
CA B:ALA223 5.0 33.4 1.0

Fluorine binding site 5 out of 12 in 3d4n

Go back to Fluorine Binding Sites List in 3d4n
Fluorine binding site 5 out of 12 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide 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 (HSD1) in Complex with Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F293

b:31.2
occ:1.00
 F1 B:D4N293 0.0 31.2 1.0
C2 B:D4N293 1.3 30.4 1.0
F3 B:D4N293 2.2 30.1 1.0
F4 B:D4N293 2.2 31.1 1.0
C5 B:D4N293 2.3 29.9 1.0
C8 B:D4N293 2.9 29.6 1.0
C7 B:D4N293 2.9 30.3 1.0
C13 B:D4N293 3.1 29.3 1.0
CG1 B:VAL180 3.6 17.1 1.0
O6 B:D4N293 3.6 29.8 1.0
CD2 B:LEU126 3.8 30.9 1.0
C9 B:D4N293 4.0 29.6 1.0
CG B:LEU126 4.1 31.2 1.0
C12 B:D4N293 4.2 29.4 1.0
OG1 B:THR124 4.4 27.6 1.0
C B:SER125 4.5 30.0 1.0
N B:LEU126 4.7 30.7 1.0
O B:SER125 4.7 30.0 1.0
CA B:SER125 4.8 29.6 1.0
CB B:VAL180 4.8 17.5 1.0
O B:THR124 4.9 28.4 1.0
C10 B:D4N293 4.9 29.3 1.0
CA B:LEU126 5.0 31.4 1.0
CB B:ALA226 5.0 37.5 1.0

Fluorine binding site 6 out of 12 in 3d4n

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Fluorine binding site 6 out of 12 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide 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 (HSD1) in Complex with Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F293

b:30.1
occ:1.00
 F3 B:D4N293 0.0 30.1 1.0
C2 B:D4N293 1.3 30.4 1.0
F1 B:D4N293 2.2 31.2 1.0
F4 B:D4N293 2.2 31.1 1.0
C5 B:D4N293 2.3 29.9 1.0
O6 B:D4N293 2.7 29.8 1.0
C7 B:D4N293 2.8 30.3 1.0
O B:THR124 3.3 28.4 1.0
CB B:ALA226 3.4 37.5 1.0
C8 B:D4N293 3.6 29.6 1.0
CA B:SER125 3.7 29.6 1.0
C B:THR124 4.0 28.2 1.0
C B:SER125 4.2 30.0 1.0
N B:SER125 4.2 28.9 1.0
OG1 B:THR124 4.3 27.6 1.0
C13 B:D4N293 4.4 29.3 1.0
N B:LEU126 4.4 30.7 1.0
C9 B:D4N293 4.5 29.6 1.0
CG B:LEU126 4.7 31.2 1.0
O B:SER125 4.8 30.0 1.0
CA B:ALA226 4.8 37.6 1.0
CB B:SER125 4.9 29.4 1.0

Fluorine binding site 7 out of 12 in 3d4n

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Fluorine binding site 7 out of 12 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F293

b:24.6
occ:1.00
 F4 C:D4N293 0.0 24.6 1.0
C2 C:D4N293 1.3 24.0 1.0
F3 C:D4N293 2.1 24.5 1.0
F1 C:D4N293 2.2 24.4 1.0
C5 C:D4N293 2.3 23.7 1.0
O6 C:D4N293 2.7 23.1 1.0
C8 C:D4N293 2.8 23.3 1.0
C9 C:D4N293 3.2 23.2 1.0
CD2 C:LEU126 3.5 24.6 1.0
CG1 C:VAL227 3.6 35.7 1.0
CB C:ALA226 3.6 34.6 1.0
C13 C:D4N293 3.6 23.4 1.0
C7 C:D4N293 3.7 23.6 1.0
CG C:LEU126 3.9 25.0 1.0
C10 C:D4N293 4.3 23.0 1.0
CD1 C:LEU126 4.6 24.7 1.0
C12 C:D4N293 4.6 23.4 1.0
C C:ALA226 4.7 35.0 1.0
CA C:ALA226 4.8 34.7 1.0
O C:ALA226 4.8 35.1 1.0
O C:ALA223 4.8 30.4 1.0
CG1 C:VAL180 4.9 18.4 1.0
C11 C:D4N293 4.9 23.2 1.0
N C:LEU126 5.0 24.7 1.0
N C:VAL227 5.0 35.4 1.0

Fluorine binding site 8 out of 12 in 3d4n

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Fluorine binding site 8 out of 12 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F293

b:24.4
occ:1.00
 F1 C:D4N293 0.0 24.4 1.0
C2 C:D4N293 1.3 24.0 1.0
F3 C:D4N293 2.1 24.5 1.0
F4 C:D4N293 2.2 24.6 1.0
C5 C:D4N293 2.3 23.7 1.0
C8 C:D4N293 2.8 23.3 1.0
C13 C:D4N293 2.8 23.4 1.0
C7 C:D4N293 2.9 23.6 1.0
CG1 C:VAL180 3.3 18.4 1.0
O6 C:D4N293 3.5 23.1 1.0
CD2 C:LEU126 3.7 24.6 1.0
C9 C:D4N293 3.9 23.2 1.0
C12 C:D4N293 4.0 23.4 1.0
CG2 C:THR124 4.2 22.9 1.0
CG C:LEU126 4.6 25.0 1.0
CB C:VAL180 4.6 18.7 1.0
C C:SER125 4.7 24.2 1.0
O C:SER125 4.7 24.0 1.0
C10 C:D4N293 4.8 23.0 1.0
N C:LEU126 4.9 24.7 1.0
C11 C:D4N293 4.9 23.2 1.0
CA C:SER125 5.0 23.9 1.0
O C:HOH297 5.0 14.5 1.0

Fluorine binding site 9 out of 12 in 3d4n

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Fluorine binding site 9 out of 12 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F293

b:24.5
occ:1.00
 F3 C:D4N293 0.0 24.5 1.0
C2 C:D4N293 1.3 24.0 1.0
F1 C:D4N293 2.1 24.4 1.0
F4 C:D4N293 2.1 24.6 1.0
C5 C:D4N293 2.4 23.7 1.0
O6 C:D4N293 2.8 23.1 1.0
C7 C:D4N293 2.9 23.6 1.0
CB C:ALA226 3.3 34.6 1.0
O C:THR124 3.4 23.1 1.0
CA C:SER125 3.6 23.9 1.0
C8 C:D4N293 3.6 23.3 1.0
C C:THR124 3.8 23.1 1.0
C C:SER125 3.9 24.2 1.0
N C:SER125 4.0 23.4 1.0
N C:LEU126 4.1 24.7 1.0
CG2 C:THR124 4.2 22.9 1.0
CD2 C:LEU126 4.3 24.6 1.0
C13 C:D4N293 4.3 23.4 1.0
O C:SER125 4.4 24.0 1.0
C9 C:D4N293 4.5 23.2 1.0
CB C:THR124 4.5 22.7 1.0
CG C:LEU126 4.6 25.0 1.0
CA C:ALA226 4.7 34.7 1.0
CA C:THR124 4.8 22.8 1.0
CB C:SER125 4.8 23.8 1.0
CA C:LEU126 5.0 25.3 1.0

Fluorine binding site 10 out of 12 in 3d4n

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Fluorine binding site 10 out of 12 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F293

b:26.1
occ:1.00
 F4 D:D4N293 0.0 26.1 1.0
C2 D:D4N293 1.3 26.1 1.0
F1 D:D4N293 2.2 26.7 1.0
F3 D:D4N293 2.2 26.4 1.0
C5 D:D4N293 2.3 25.6 1.0
O6 D:D4N293 2.7 25.4 1.0
C8 D:D4N293 2.9 25.5 1.0
C9 D:D4N293 3.3 25.5 1.0
CG1 D:VAL227 3.5 40.6 1.0
CD2 D:LEU126 3.6 27.1 1.0
CB D:ALA226 3.6 39.4 1.0
C7 D:D4N293 3.7 25.2 1.0
C13 D:D4N293 3.7 25.4 1.0
CG D:LEU126 3.8 27.0 1.0
C10 D:D4N293 4.4 25.1 1.0
CD1 D:LEU126 4.5 27.1 1.0
C D:ALA226 4.6 39.9 1.0
C12 D:D4N293 4.7 25.2 1.0
CA D:ALA226 4.8 39.6 1.0
O D:ALA223 4.8 36.6 1.0
N D:VAL227 4.8 40.2 1.0
O D:ALA226 4.8 40.1 1.0
N D:LEU126 4.8 27.0 1.0
CB D:VAL227 4.9 40.6 1.0
CG1 D:VAL180 4.9 18.5 1.0
C D:SER125 5.0 26.8 1.0

Reference:

L.D.Julian, Z.Wang, T.Bostick, S.Caille, R.Choi, M.Degraffenreid, Y.Di, X.He, R.W.Hungate, J.C.Jaen, J.Liu, M.Monshouwer, D.Mcminn, Y.Rew, A.Sudom, D.Sun, H.Tu, S.Ursu, N.Walker, X.Yan, Q.Ye, J.P.Powers. Discovery of Novel, Potent Benzamide Inhibitors of 11BETA-Hydroxysteroid Dehydrogenase Type 1 (11BETA-HSD1) Exhibiting Oral Activity in An Enzyme Inhibition Ex Vivo Model J.Med.Chem. V. 51 3953 2008.
ISSN: ISSN 0022-2623
PubMed: 18553955
DOI: 10.1021/JM800310G
Page generated: Wed Jul 31 17:51:31 2024

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