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Fluorine in PDB 3bzu: Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase(HSD1) in Complex with Nadp and Thiazolone Inhibitor

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

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

Protein crystallography data

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

Resolution Low / High (Å) 31.33 / 2.25
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 56.020, 153.008, 73.725, 90.00, 92.16, 90.00
R / Rfree (%) 20.1 / 26.3

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 Human 11-Beta-Hydroxysteroid Dehydrogenase(HSD1) in Complex with Nadp and Thiazolone Inhibitor (pdb code 3bzu). 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 Human 11-Beta-Hydroxysteroid Dehydrogenase(HSD1) in Complex with Nadp and Thiazolone Inhibitor, PDB code: 3bzu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in 3bzu

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Fluorine binding site 1 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase(HSD1) in Complex with Nadp and Thiazolone 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 Nadp and Thiazolone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F293

b:45.1
occ:1.00
 F3 A:A21293 0.0 45.1 1.0
C2 A:A21293 1.3 45.2 1.0
F4 A:A21293 2.1 45.3 1.0
F1 A:A21293 2.2 47.6 1.0
C8 A:A21293 2.3 44.9 1.0
C13 A:A21293 2.8 43.1 1.0
S1 A:A21293 2.9 45.4 1.0
N A:LEU217 3.1 43.6 1.0
C A:GLY216 3.3 42.8 1.0
N2 A:A21293 3.3 43.2 1.0
O2 A:A21293 3.4 39.4 1.0
CA A:LEU217 3.4 44.5 1.0
C11 A:A21293 3.4 45.1 1.0
C4 A:A21293 3.6 43.1 1.0
O A:GLY216 3.7 43.6 1.0
C4N A:NAP1 3.8 36.2 1.0
CA A:GLY216 3.9 40.8 1.0
CB A:LEU217 3.9 44.9 1.0
O7N A:NAP1 4.2 38.6 1.0
C5N A:NAP1 4.2 39.6 1.0
O A:LEU215 4.3 38.2 1.0
CD1 A:LEU217 4.4 48.6 1.0
CE A:MET233 4.5 78.3 1.0
N3 A:A21293 4.5 40.4 1.0
C A:LEU217 4.7 43.8 1.0
CG A:LEU217 4.8 47.5 1.0
O A:HOH376 4.8 55.5 1.0
N A:GLY216 4.9 40.4 1.0
C3N A:NAP1 4.9 36.6 1.0
CD1 A:LEU171 4.9 43.6 1.0
C A:LEU215 5.0 39.5 1.0

Fluorine binding site 2 out of 16 in 3bzu

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Fluorine binding site 2 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase(HSD1) in Complex with Nadp and Thiazolone 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 Nadp and Thiazolone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F293

b:45.3
occ:1.00
 F4 A:A21293 0.0 45.3 1.0
C2 A:A21293 1.3 45.2 1.0
F3 A:A21293 2.1 45.1 1.0
F1 A:A21293 2.2 47.6 1.0
C8 A:A21293 2.4 44.9 1.0
C4 A:A21293 2.9 43.1 1.0
C13 A:A21293 3.1 43.1 1.0
O2 A:A21293 3.1 39.4 1.0
CE A:MET233 3.4 78.3 1.0
S1 A:A21293 3.9 45.4 1.0
CD1 A:LEU171 3.9 43.6 1.0
N A:LEU217 4.2 43.6 1.0
CE2 A:TYR177 4.2 43.0 0.5
N2 A:A21293 4.2 43.2 1.0
CB A:LEU171 4.4 38.1 1.0
O A:HOH376 4.4 55.5 1.0
CA A:GLY216 4.5 40.8 1.0
C A:GLY216 4.5 42.8 1.0
C11 A:A21293 4.6 45.1 1.0
CG A:LEU171 4.6 40.6 1.0
CD2 A:TYR177 4.7 42.9 0.5
CZ A:TYR177 4.7 43.2 0.5
CA A:LEU217 4.8 44.5 1.0
OH A:TYR177 4.9 43.7 0.5
CB A:LEU217 4.9 44.9 1.0
SD A:MET233 4.9 77.6 1.0

Fluorine binding site 3 out of 16 in 3bzu

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Fluorine binding site 3 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase(HSD1) in Complex with Nadp and Thiazolone 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 Nadp and Thiazolone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F293

b:47.6
occ:1.00
 F1 A:A21293 0.0 47.6 1.0
C2 A:A21293 1.3 45.2 1.0
F3 A:A21293 2.2 45.1 1.0
F4 A:A21293 2.2 45.3 1.0
C8 A:A21293 2.3 44.9 1.0
S1 A:A21293 2.8 45.4 1.0
C4 A:A21293 2.8 43.1 1.0
CE A:MET233 3.3 78.3 1.0
C13 A:A21293 3.7 43.1 1.0
CB A:LEU217 3.9 44.9 1.0
CD1 A:LEU217 4.0 48.6 1.0
C11 A:A21293 4.2 45.1 1.0
CA A:LEU217 4.2 44.5 1.0
N A:LEU217 4.3 43.6 1.0
O2 A:A21293 4.3 39.4 1.0
N2 A:A21293 4.4 43.2 1.0
CG A:LEU217 4.4 47.5 1.0
CD2 A:LEU217 4.7 48.8 1.0
SD A:MET233 4.7 77.6 1.0
CG1 A:VAL227 4.8 62.1 1.0
C A:GLY216 5.0 42.8 1.0

Fluorine binding site 4 out of 16 in 3bzu

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Fluorine binding site 4 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase(HSD1) in Complex with Nadp and Thiazolone 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 Nadp and Thiazolone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F293

b:46.7
occ:1.00
 F2 A:A21293 0.0 46.7 1.0
C18 A:A21293 1.3 44.9 1.0
C6 A:A21293 2.4 43.1 1.0
C19 A:A21293 2.4 43.8 1.0
C1 A:A21293 2.8 40.6 1.0
C3 A:A21293 3.5 40.1 1.0
CA A:ALA223 3.6 49.8 1.0
C9 A:A21293 3.6 43.2 1.0
C22 A:A21293 3.6 42.1 1.0
CG1 A:VAL227 3.7 62.1 1.0
CB A:ALA226 3.8 59.6 1.0
CB A:ALA223 4.0 49.7 1.0
S1 A:A21293 4.0 45.4 1.0
N3 A:A21293 4.0 40.4 1.0
C21 A:A21293 4.1 42.1 1.0
O A:ALA223 4.2 49.9 1.0
C A:ALA223 4.4 50.5 1.0
C11 A:A21293 4.5 45.1 1.0
N A:ALA223 4.5 49.6 1.0
O A:THR222 4.6 49.9 1.0
O7N A:NAP1 4.9 38.6 1.0
C A:THR222 5.0 49.7 1.0
N A:VAL227 5.0 62.2 1.0

Fluorine binding site 5 out of 16 in 3bzu

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

b:48.8
occ:1.00
 F3 B:A21293 0.0 48.8 1.0
C2 B:A21293 1.3 47.6 1.0
F4 B:A21293 2.1 50.9 1.0
F1 B:A21293 2.2 50.3 1.0
C8 B:A21293 2.4 47.0 1.0
C4 B:A21293 2.9 47.1 1.0
S1 B:A21293 3.0 43.5 1.0
C13 B:A21293 3.7 45.3 1.0
CE B:MET233 3.7 67.2 1.0
CD1 B:LEU217 3.8 37.6 1.0
CB B:LEU217 3.9 40.8 1.0
CA B:LEU217 4.2 40.3 1.0
O2 B:A21293 4.2 45.8 1.0
C11 B:A21293 4.3 46.9 1.0
N B:LEU217 4.3 40.3 1.0
CG B:LEU217 4.4 40.8 1.0
SD B:MET233 4.4 68.6 1.0
N2 B:A21293 4.5 44.0 1.0
CG2 B:VAL231 4.7 64.4 1.0
OH B:TYR177 4.8 51.8 1.0
CD2 B:LEU217 4.9 42.9 1.0
CZ B:TYR177 4.9 51.6 1.0

Fluorine binding site 6 out of 16 in 3bzu

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Fluorine binding site 6 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase(HSD1) in Complex with Nadp and Thiazolone 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 Nadp and Thiazolone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F293

b:50.9
occ:1.00
 F4 B:A21293 0.0 50.9 1.0
C2 B:A21293 1.3 47.6 1.0
F1 B:A21293 2.1 50.3 1.0
F3 B:A21293 2.1 48.8 1.0
C8 B:A21293 2.4 47.0 1.0
C13 B:A21293 2.8 45.3 1.0
N B:LEU217 3.0 40.3 1.0
S1 B:A21293 3.1 43.5 1.0
O2 B:A21293 3.3 45.8 1.0
C B:GLY216 3.3 39.1 1.0
N2 B:A21293 3.4 44.0 1.0
CA B:LEU217 3.5 40.3 1.0
C11 B:A21293 3.6 46.9 1.0
C4 B:A21293 3.7 47.1 1.0
O B:GLY216 3.8 38.4 1.0
CA B:GLY216 3.9 38.7 1.0
CB B:LEU217 3.9 40.8 1.0
C4N B:NAP2 4.0 31.6 1.0
CE B:MET233 4.3 67.2 1.0
O B:LEU215 4.4 38.1 1.0
CD1 B:LEU217 4.4 37.6 1.0
C5N B:NAP2 4.4 35.4 1.0
O7N B:NAP2 4.5 36.5 1.0
N3 B:A21293 4.7 45.6 1.0
CG B:LEU217 4.8 40.8 1.0
CB B:LEU171 4.8 36.9 1.0
C B:LEU217 4.9 40.5 1.0
CD1 B:LEU171 4.9 44.8 1.0
N B:GLY216 5.0 38.9 1.0

Fluorine binding site 7 out of 16 in 3bzu

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

b:50.3
occ:1.00
 F1 B:A21293 0.0 50.3 1.0
C2 B:A21293 1.3 47.6 1.0
F4 B:A21293 2.1 50.9 1.0
F3 B:A21293 2.2 48.8 1.0
C8 B:A21293 2.3 47.0 1.0
C4 B:A21293 2.8 47.1 1.0
O2 B:A21293 2.8 45.8 1.0
C13 B:A21293 2.9 45.3 1.0
CD1 B:LEU171 3.4 44.8 1.0
CE B:MET233 3.8 67.2 1.0
S1 B:A21293 3.9 43.5 1.0
CB B:LEU171 4.1 36.9 1.0
N2 B:A21293 4.1 44.0 1.0
CE1 B:TYR177 4.3 52.1 1.0
CG B:LEU171 4.4 42.9 1.0
N B:LEU217 4.5 40.3 1.0
C11 B:A21293 4.5 46.9 1.0
SD B:MET233 4.6 68.6 1.0
CD1 B:TYR177 4.6 50.6 1.0
CZ B:TYR177 4.7 51.6 1.0
C B:GLY216 4.9 39.1 1.0
CA B:GLY216 4.9 38.7 1.0
OH B:TYR177 5.0 51.8 1.0

Fluorine binding site 8 out of 16 in 3bzu

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

b:52.7
occ:1.00
 F2 B:A21293 0.0 52.7 1.0
C18 B:A21293 1.4 49.1 1.0
C19 B:A21293 2.4 47.7 1.0
C6 B:A21293 2.4 46.9 1.0
C1 B:A21293 2.8 44.4 1.0
C3 B:A21293 3.4 42.1 1.0
CA B:ALA223 3.5 49.4 1.0
C9 B:A21293 3.6 46.8 1.0
C22 B:A21293 3.6 44.9 1.0
CB B:ALA223 3.7 49.1 1.0
CG1 B:VAL227 3.8 53.3 1.0
O B:ALA223 4.0 50.5 1.0
CB B:ALA226 4.1 52.3 1.0
C21 B:A21293 4.1 47.4 1.0
O B:HOH357 4.1 51.6 1.0
S1 B:A21293 4.1 43.5 1.0
N3 B:A21293 4.2 45.6 1.0
C B:ALA223 4.3 50.1 1.0
N B:ALA223 4.5 48.8 1.0
O B:THR222 4.6 47.8 1.0
C11 B:A21293 4.7 46.9 1.0
C B:THR222 4.9 48.2 1.0
O B:HOH346 4.9 60.0 1.0

Fluorine binding site 9 out of 16 in 3bzu

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Fluorine binding site 9 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase(HSD1) in Complex with Nadp and Thiazolone 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 Nadp and Thiazolone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F293

b:52.6
occ:1.00
 F3 C:A21293 0.0 52.6 1.0
C2 C:A21293 1.3 47.6 1.0
F1 C:A21293 2.1 45.2 1.0
F4 C:A21293 2.2 49.4 1.0
C8 C:A21293 2.3 45.7 1.0
C4 C:A21293 2.7 45.9 1.0
S1 C:A21293 2.9 45.8 1.0
C13 C:A21293 3.6 43.0 1.0
CD1 C:LEU217 3.8 47.2 1.0
CB C:LEU217 3.9 47.6 1.0
N C:LEU217 4.1 46.8 1.0
CA C:LEU217 4.2 47.7 1.0
O2 C:A21293 4.2 39.1 1.0
C11 C:A21293 4.3 44.2 1.0
CG C:LEU217 4.4 47.9 1.0
O C:HOH449 4.5 58.4 1.0
N2 C:A21293 4.5 41.3 1.0
C C:GLY216 4.8 46.0 1.0
OH C:TYR177 5.0 49.9 0.4
CE2 C:TYR177 5.0 49.8 0.4

Fluorine binding site 10 out of 16 in 3bzu

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Fluorine binding site 10 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid Dehydrogenase(HSD1) in Complex with Nadp and Thiazolone 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 Nadp and Thiazolone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F293

b:49.4
occ:1.00
 F4 C:A21293 0.0 49.4 1.0
C2 C:A21293 1.3 47.6 1.0
F1 C:A21293 2.1 45.2 1.0
F3 C:A21293 2.2 52.6 1.0
C8 C:A21293 2.4 45.7 1.0
C13 C:A21293 2.9 43.0 1.0
N C:LEU217 3.0 46.8 1.0
S1 C:A21293 3.0 45.8 1.0
C C:GLY216 3.1 46.0 1.0
O2 C:A21293 3.3 39.1 1.0
CA C:LEU217 3.4 47.7 1.0
N2 C:A21293 3.5 41.3 1.0
CA C:GLY216 3.5 45.0 1.0
O C:GLY216 3.6 46.5 1.0
C11 C:A21293 3.6 44.2 1.0
C4 C:A21293 3.7 45.9 1.0
C4N C:NAP3 3.8 35.4 1.0
CB C:LEU217 4.0 47.6 1.0
O C:LEU215 4.0 44.8 1.0
C5N C:NAP3 4.2 33.0 1.0
CD1 C:LEU217 4.4 47.2 1.0
O7N C:NAP3 4.5 37.2 1.0
N C:GLY216 4.6 44.6 1.0
C C:LEU215 4.7 44.3 1.0
N3 C:A21293 4.7 41.1 1.0
O C:HOH391 4.7 55.4 1.0
CD1 C:LEU171 4.7 47.5 1.0
C C:LEU217 4.8 48.0 1.0
CG C:LEU217 4.8 47.9 1.0
CG C:LEU171 4.9 44.3 1.0
CB C:LEU171 4.9 40.7 1.0

Reference:

C.Hale, M.Veniant, Z.Wang, M.Chen, J.Mccormick, R.Cupples, D.Hickman, X.Min, A.Sudom, H.Xu, G.Matsumoto, C.Fotsch, D.J.St Jean, M.Wang. Structural Characterization and Pharmacodynamic Effects of An Orally Active 11BETA-Hydroxysteroid Dehydrogenase Type 1 Inhibitor. Chem.Biol.Drug Des. V. 71 36 2008.
ISSN: ISSN 1747-0277
PubMed: 18069989
DOI: 10.1111/J.1747-0285.2007.00603.X
Page generated: Sun Dec 13 11:43:31 2020

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