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Fluorine in PDB 3oq1: Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone Inhibitor

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

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

Protein crystallography data

The structure of Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone Inhibitor, PDB code: 3oq1 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) 38.00 / 2.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 56.303, 153.398, 73.593, 90.00, 92.40, 90.00
R / Rfree (%) 22 / 30.8

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone Inhibitor (pdb code 3oq1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone Inhibitor, PDB code: 3oq1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in 3oq1

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Fluorine binding site 1 out of 16 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone 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 Diarylsulfone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F293

b:70.1
occ:1.00
 F23 C:3OQ293 0.0 70.1 1.0
C22 C:3OQ293 1.3 70.0 1.0
F24 C:3OQ293 2.2 70.1 1.0
F25 C:3OQ293 2.2 72.4 1.0
C19 C:3OQ293 2.3 68.2 1.0
C21 C:3OQ293 2.6 67.7 1.0
O20 C:3OQ293 2.8 68.9 1.0
O C:THR124 3.4 57.9 1.0
C18 C:3OQ293 3.7 66.8 1.0
CB C:ALA226 4.0 79.8 1.0
CB C:THR124 4.1 57.3 1.0
C C:THR124 4.2 58.1 1.0
C17 C:3OQ293 4.3 65.2 1.0
CG2 C:THR222 4.4 69.1 1.0
CG2 C:THR124 4.7 54.7 1.0
CA C:THR124 4.7 57.3 1.0
C26 C:3OQ293 4.8 67.4 1.0
OG1 C:THR124 4.9 57.8 1.0

Fluorine binding site 2 out of 16 in 3oq1

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Fluorine binding site 2 out of 16 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone 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 Diarylsulfone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F293

b:70.1
occ:1.00
 F24 C:3OQ293 0.0 70.1 1.0
C22 C:3OQ293 1.3 70.0 1.0
F25 C:3OQ293 2.1 72.4 1.0
F23 C:3OQ293 2.2 70.1 1.0
C19 C:3OQ293 2.3 68.2 1.0
O20 C:3OQ293 2.5 68.9 1.0
C18 C:3OQ293 3.0 66.8 1.0
CD2 C:LEU126 3.4 66.4 1.0
C17 C:3OQ293 3.5 65.2 1.0
C21 C:3OQ293 3.6 67.7 1.0
CB C:ALA226 3.6 79.8 1.0
C26 C:3OQ293 3.9 67.4 1.0
CG2 C:VAL227 4.0 82.8 1.0
CG C:LEU126 4.6 64.6 1.0
F11 C:3OQ293 4.6 69.7 1.0
O C:ALA223 4.6 71.4 1.0
N C:VAL227 4.6 82.2 1.0
C16 C:3OQ293 4.7 65.0 1.0
O C:THR124 4.7 57.9 1.0
C C:ALA226 4.8 80.9 1.0
CA C:ALA226 4.8 80.0 1.0
CA C:ALA223 5.0 70.5 1.0

Fluorine binding site 3 out of 16 in 3oq1

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Fluorine binding site 3 out of 16 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone 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 Diarylsulfone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F293

b:72.4
occ:1.00
 F25 C:3OQ293 0.0 72.4 1.0
C22 C:3OQ293 1.3 70.0 1.0
F24 C:3OQ293 2.1 70.1 1.0
F23 C:3OQ293 2.2 70.1 1.0
C19 C:3OQ293 2.4 68.2 1.0
C17 C:3OQ293 2.7 65.2 1.0
C18 C:3OQ293 2.8 66.8 1.0
C21 C:3OQ293 3.1 67.7 1.0
O20 C:3OQ293 3.5 68.9 1.0
CD2 C:LEU126 3.8 66.4 1.0
C16 C:3OQ293 4.0 65.0 1.0
CG2 C:THR124 4.1 54.7 1.0
C26 C:3OQ293 4.2 67.4 1.0
CB C:THR124 4.3 57.3 1.0
CG2 C:VAL180 4.6 53.6 1.0
O C:THR124 4.6 57.9 1.0
CD2 C:TYR183 4.8 44.3 1.0
CE2 C:TYR183 4.8 42.5 1.0
F11 C:3OQ293 4.8 69.7 1.0
CG C:TYR183 4.8 43.9 1.0
CZ C:TYR183 4.9 41.8 1.0
CD1 C:TYR183 4.9 40.2 1.0
C C:THR124 5.0 58.1 1.0

Fluorine binding site 4 out of 16 in 3oq1

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Fluorine binding site 4 out of 16 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone 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 Diarylsulfone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F293

b:69.7
occ:1.00
 F11 C:3OQ293 0.0 69.7 1.0
C10 C:3OQ293 1.4 67.5 1.0
C9 C:3OQ293 2.4 66.5 1.0
C8 C:3OQ293 3.0 66.2 1.0
C16 C:3OQ293 3.4 65.0 1.0
C7 C:3OQ293 3.5 66.9 1.0
CD2 C:LEU126 3.6 66.4 1.0
C17 C:3OQ293 3.7 65.2 1.0
C15 C:3OQ293 3.8 65.4 1.0
CD1 C:LEU126 4.0 65.1 1.0
CG2 C:VAL227 4.0 82.8 1.0
C1 C:3OQ293 4.0 65.8 1.0
CG2 C:VAL180 4.1 53.6 1.0
C18 C:3OQ293 4.3 66.8 1.0
CG C:LEU126 4.4 64.6 1.0
C27 C:3OQ293 4.4 66.0 1.0
S12 C:3OQ293 4.5 63.7 1.0
F24 C:3OQ293 4.6 70.1 1.0
C4 C:3OQ293 4.6 68.5 1.0
C26 C:3OQ293 4.7 67.4 1.0
F25 C:3OQ293 4.8 72.4 1.0

Fluorine binding site 5 out of 16 in 3oq1

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Fluorine binding site 5 out of 16 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone 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 Diarylsulfone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F293

b:63.2
occ:1.00
 F23 B:3OQ293 0.0 63.2 1.0
C22 B:3OQ293 1.3 63.4 1.0
F24 B:3OQ293 2.1 64.6 1.0
F25 B:3OQ293 2.1 62.0 1.0
C19 B:3OQ293 2.3 63.9 1.0
C21 B:3OQ293 2.8 65.6 1.0
O20 B:3OQ293 2.8 65.7 1.0
CB B:ALA226 3.4 83.7 1.0
C18 B:3OQ293 3.7 65.7 1.0
O B:THR124 3.8 59.9 1.0
C17 B:3OQ293 4.4 67.3 1.0
C B:THR124 4.4 59.5 1.0
CB B:THR124 4.4 58.3 1.0
CD2 B:LEU126 4.5 60.8 1.0
C26 B:3OQ293 4.6 65.6 1.0
CA B:ALA223 4.8 76.1 1.0
O B:THR222 4.9 74.1 1.0
CA B:ALA226 4.9 83.9 1.0
CA B:SER125 4.9 60.9 1.0
N B:SER125 5.0 60.1 1.0
OG1 B:THR124 5.0 59.2 1.0

Fluorine binding site 6 out of 16 in 3oq1

Go back to Fluorine Binding Sites List in 3oq1
Fluorine binding site 6 out of 16 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone 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 Diarylsulfone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F293

b:64.6
occ:1.00
 F24 B:3OQ293 0.0 64.6 1.0
C22 B:3OQ293 1.3 63.4 1.0
F23 B:3OQ293 2.1 63.2 1.0
F25 B:3OQ293 2.2 62.0 1.0
C19 B:3OQ293 2.3 63.9 1.0
O20 B:3OQ293 2.6 65.7 1.0
C18 B:3OQ293 2.9 65.7 1.0
C26 B:3OQ293 3.3 65.6 1.0
CG1 B:VAL227 3.5 87.2 1.0
CB B:ALA226 3.6 83.7 1.0
C21 B:3OQ293 3.7 65.6 1.0
CD2 B:LEU126 3.8 60.8 1.0
C17 B:3OQ293 3.8 67.3 1.0
O B:ALA223 4.0 77.4 1.0
CA B:ALA223 4.2 76.1 1.0
C27 B:3OQ293 4.4 67.9 1.0
C10 B:3OQ293 4.5 72.7 1.0
CG B:LEU126 4.6 61.5 1.0
C B:ALA223 4.6 77.2 1.0
C B:ALA226 4.6 84.6 1.0
O B:ALA226 4.7 84.2 1.0
CA B:ALA226 4.7 83.9 1.0
F11 B:3OQ293 4.7 70.9 1.0
CB B:ALA223 4.7 75.8 1.0
C16 B:3OQ293 4.8 69.1 1.0
CB B:VAL227 4.8 87.3 1.0
N B:VAL227 5.0 85.6 1.0

Fluorine binding site 7 out of 16 in 3oq1

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Fluorine binding site 7 out of 16 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone 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 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F293

b:62.0
occ:1.00
 F25 B:3OQ293 0.0 62.0 1.0
C22 B:3OQ293 1.3 63.4 1.0
F23 B:3OQ293 2.1 63.2 1.0
F24 B:3OQ293 2.2 64.6 1.0
C19 B:3OQ293 2.4 63.9 1.0
C18 B:3OQ293 2.9 65.7 1.0
C17 B:3OQ293 3.0 67.3 1.0
C21 B:3OQ293 3.1 65.6 1.0
CD2 B:LEU126 3.2 60.8 1.0
O20 B:3OQ293 3.6 65.7 1.0
CG1 B:VAL180 3.7 56.9 1.0
C26 B:3OQ293 4.0 65.6 1.0
C16 B:3OQ293 4.2 69.1 1.0
C10 B:3OQ293 4.3 72.7 1.0
CG B:LEU126 4.5 61.5 1.0
CB B:THR124 4.6 58.3 1.0
CG2 B:THR124 4.7 57.1 1.0
CB B:ALA226 4.7 83.7 1.0
C B:SER125 4.9 61.6 1.0
N B:LEU126 4.9 61.8 1.0
F11 B:3OQ293 4.9 70.9 1.0
C27 B:3OQ293 5.0 67.9 1.0

Fluorine binding site 8 out of 16 in 3oq1

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Fluorine binding site 8 out of 16 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone 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 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F293

b:70.9
occ:1.00
 F11 B:3OQ293 0.0 70.9 1.0
C10 B:3OQ293 1.4 72.7 1.0
C9 B:3OQ293 2.4 74.0 1.0
C8 B:3OQ293 3.0 74.7 1.0
C7 B:3OQ293 3.1 76.1 1.0
CD1 B:LEU126 3.3 60.0 1.0
CD2 B:LEU126 3.8 60.8 1.0
CG1 B:VAL227 3.8 87.2 1.0
CG2 B:VAL231 4.0 90.5 1.0
CG B:LEU126 4.1 61.5 1.0
C1 B:3OQ293 4.2 74.1 1.0
C4 B:3OQ293 4.3 78.1 1.0
C15 B:3OQ293 4.6 70.5 1.0
C16 B:3OQ293 4.7 69.1 1.0
C27 B:3OQ293 4.7 67.9 1.0
F24 B:3OQ293 4.7 64.6 1.0
F25 B:3OQ293 4.9 62.0 1.0
C17 B:3OQ293 4.9 67.3 1.0
CG2 B:VAL180 4.9 56.1 1.0
C26 B:3OQ293 4.9 65.6 1.0
CB B:VAL227 5.0 87.3 1.0
CG1 B:VAL180 5.0 56.9 1.0
C5 B:3OQ293 5.0 80.4 1.0

Fluorine binding site 9 out of 16 in 3oq1

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Fluorine binding site 9 out of 16 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone 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 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F293

b:84.0
occ:1.00
 F23 D:3OQ293 0.0 84.0 1.0
C22 D:3OQ293 1.3 83.7 1.0
F24 D:3OQ293 2.1 83.7 1.0
F25 D:3OQ293 2.2 83.1 1.0
C19 D:3OQ293 2.3 83.0 1.0
C21 D:3OQ293 2.5 82.1 1.0
CG2 D:THR124 2.8 58.8 1.0
O D:THR124 3.0 60.2 1.0
O20 D:3OQ293 3.1 84.8 1.0
C18 D:3OQ293 3.6 81.9 1.0
C D:THR124 3.8 59.6 1.0
CB D:THR124 3.9 58.3 1.0
C17 D:3OQ293 4.1 81.6 1.0
CA D:THR124 4.3 58.6 1.0
CB D:ALA226 4.4 89.8 1.0
CG2 D:THR222 4.5 78.5 1.0
N D:THR124 4.7 56.4 1.0
N D:SER125 4.7 60.2 1.0
C26 D:3OQ293 4.8 81.5 1.0
CD2 D:LEU126 4.9 64.9 1.0

Fluorine binding site 10 out of 16 in 3oq1

Go back to Fluorine Binding Sites List in 3oq1
Fluorine binding site 10 out of 16 in the Crystal Structure of 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone 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 11BETA-Hydroxysteroid Dehydrogenase-1 (11B-HSD1) in Complex with Diarylsulfone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F293

b:83.7
occ:1.00
 F24 D:3OQ293 0.0 83.7 1.0
C22 D:3OQ293 1.3 83.7 1.0
F23 D:3OQ293 2.1 84.0 1.0
F25 D:3OQ293 2.2 83.1 1.0
C19 D:3OQ293 2.4 83.0 1.0
O20 D:3OQ293 2.5 84.8 1.0
CB D:ALA226 3.2 89.8 1.0
C18 D:3OQ293 3.3 81.9 1.0
C21 D:3OQ293 3.6 82.1 1.0
CD2 D:LEU126 3.8 64.9 1.0
C26 D:3OQ293 4.0 81.5 1.0
CG1 D:VAL227 4.2 92.5 1.0
O D:THR124 4.2 60.2 1.0
O D:ALA223 4.2 82.7 1.0
C17 D:3OQ293 4.2 81.6 1.0
CA D:ALA223 4.3 81.7 1.0
CA D:ALA226 4.4 90.1 1.0
CG2 D:THR124 4.5 58.8 1.0
C D:ALA226 4.5 90.7 1.0
O D:THR222 4.6 79.2 1.0
O D:ALA226 4.7 90.6 1.0
C D:ALA223 4.7 82.8 1.0
CG2 D:THR222 4.9 78.5 1.0

Reference:

X.Yan, Z.Wang, A.Sudom, M.Cardozo, M.Degraffenreid, Y.Di, P.Fan, X.He, J.C.Jaen, M.Labelle, J.Liu, J.Ma, D.Mcminn, S.Miao, D.Sun, L.Tang, H.Tu, S.Ursu, N.Walker, Q.Ye, J.P.Powers. The Synthesis and Sar of Novel Diarylsulfone 11BETA-HSD1 Inhibitors Bioorg.Med.Chem.Lett. V. 20 7071 2010.
ISSN: ISSN 0960-894X
PubMed: 20971000
DOI: 10.1016/J.BMCL.2010.09.097
Page generated: Wed Jul 31 21:21:16 2024

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