Fluorine in PDB 3d5q: Crystal Structure of 11B-HSD1 in Complex with Triazole Inhibitor

All present enzymatic activity of Crystal Structure of 11B-HSD1 in Complex with Triazole Inhibitor:
1.1.1.146;

The structure of Crystal Structure of 11B-HSD1 in Complex with Triazole Inhibitor, PDB code: 3d5q was solved by Z.Wang, J.Liu, A.Sudom, N.P.C.Walker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.675, 153.319, 73.601, 90.00, 92.20, 90.00
R / Rfree (%)	23 / 26.5

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of 11B-HSD1 in Complex with Triazole Inhibitor (pdb code 3d5q). 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 11B-HSD1 in Complex with Triazole Inhibitor, PDB code: 3d5q:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in the Crystal Structure of 11B-HSD1 in Complex with Triazole 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 11B-HSD1 in Complex with Triazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F293 b:66.8 occ:1.00 F21 A:T30293 0.0 66.8 1.0 C18 A:T30293 1.4 66.0 1.0 C14 A:T30293 2.4 64.6 1.0 C13 A:T30293 2.4 65.2 1.0 C A:SER125 2.6 55.6 1.0 O A:SER125 2.7 56.0 1.0 N A:LEU126 3.0 56.3 1.0 CA A:SER125 3.3 55.0 1.0 O A:THR124 3.4 53.7 1.0 CD2 A:LEU126 3.4 57.7 1.0 OG1 A:THR124 3.4 51.5 1.0 C A:THR124 3.5 53.1 1.0 N A:SER125 3.5 54.1 1.0 CA A:LEU126 3.6 56.8 1.0 C9 A:T30293 3.6 63.7 1.0 C8 A:T30293 3.6 65.1 1.0 CG2 A:THR124 3.8 51.6 1.0 CG A:LEU126 4.0 56.7 1.0 CB A:THR124 4.1 52.4 1.0 C3 A:T30293 4.1 64.5 1.0 CB A:LEU126 4.3 56.9 1.0 O A:MET179 4.4 48.5 1.0 CA A:THR124 4.4 52.5 1.0 CG1 A:VAL180 4.4 45.8 1.0 CB A:SER125 4.8 54.8 1.0 C A:LEU126 4.9 57.4 1.0

Fluorine binding site 2 out of 16 in the Crystal Structure of 11B-HSD1 in Complex with Triazole 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 11B-HSD1 in Complex with Triazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F293 b:66.7 occ:1.00 F29 A:T30293 0.0 66.7 1.0 C26 A:T30293 1.3 66.6 1.0 F28 A:T30293 2.1 66.3 1.0 F27 A:T30293 2.2 66.1 1.0 O25 A:T30293 2.3 68.5 1.0 C24 A:T30293 2.7 67.3 1.0 C23 A:T30293 3.1 66.9 1.0 CB A:TYR177 3.5 49.9 1.0 C22 A:T30293 3.6 67.0 1.0 CG2 A:VAL175 3.6 46.6 1.0 CD1 A:TYR177 3.7 55.2 1.0 N A:ALA172 3.7 49.8 1.0 CA A:ALA172 3.8 49.1 1.0 CG A:TYR177 3.8 52.9 1.0 CB A:ALA172 3.9 48.9 1.0 CB A:LEU171 4.0 51.4 1.0 C A:LEU171 4.1 50.6 1.0 C20 A:T30293 4.2 66.7 1.0 O A:VAL175 4.5 47.5 1.0 C19 A:T30293 4.6 66.5 1.0 O A:LEU171 4.6 50.8 1.0 CE1 A:TYR177 4.6 57.6 1.0 O A:ALA176 4.7 49.1 1.0 CA A:LEU171 4.7 51.1 1.0 CA A:TYR177 4.8 49.5 1.0 C15 A:T30293 4.8 66.4 1.0 CD1 A:LEU171 4.8 54.8 1.0 CD2 A:TYR177 4.9 54.8 1.0 C A:VAL175 4.9 47.3 1.0 C A:ALA176 5.0 48.7 1.0

Fluorine binding site 3 out of 16 in the Crystal Structure of 11B-HSD1 in Complex with Triazole 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 11B-HSD1 in Complex with Triazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F293 b:66.1 occ:1.00 F27 A:T30293 0.0 66.1 1.0 C26 A:T30293 1.3 66.6 1.0 F28 A:T30293 2.1 66.3 1.0 F29 A:T30293 2.2 66.7 1.0 O25 A:T30293 2.3 68.5 1.0 CD1 A:TYR177 3.1 55.2 1.0 CB B:TYR280 3.5 92.8 1.0 C24 A:T30293 3.5 67.3 1.0 CG B:TYR280 3.6 93.6 1.0 CD1 B:TYR280 3.7 93.7 1.0 CE1 A:TYR177 3.8 57.6 1.0 CG2 A:VAL175 4.0 46.6 1.0 CG A:TYR177 4.0 52.9 1.0 C23 A:T30293 4.1 66.9 1.0 CB A:TYR177 4.2 49.9 1.0 CD2 B:TYR280 4.3 94.1 1.0 CE1 B:TYR280 4.5 94.1 1.0 C22 A:T30293 4.5 67.0 1.0 O B:LEU276 4.7 78.9 1.0 O A:ALA176 4.7 49.1 1.0 CA B:TYR280 5.0 92.9 1.0 CZ A:TYR177 5.0 58.9 1.0 CE2 B:TYR280 5.0 94.7 1.0

Fluorine binding site 4 out of 16 in the Crystal Structure of 11B-HSD1 in Complex with Triazole 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 11B-HSD1 in Complex with Triazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F293 b:66.3 occ:1.00 F28 A:T30293 0.0 66.3 1.0 C26 A:T30293 1.3 66.6 1.0 F27 A:T30293 2.1 66.1 1.0 F29 A:T30293 2.1 66.7 1.0 O25 A:T30293 2.2 68.5 1.0 CB A:LEU171 3.1 51.4 1.0 C24 A:T30293 3.2 67.3 1.0 CD1 A:LEU171 3.2 54.8 1.0 CG2 A:VAL175 3.6 46.6 1.0 C22 A:T30293 3.6 67.0 1.0 CG A:LEU171 3.7 52.8 1.0 CD1 B:TYR280 4.0 93.7 1.0 CE1 B:TYR280 4.2 94.1 1.0 C23 A:T30293 4.2 66.9 1.0 CA A:LEU171 4.4 51.1 1.0 C A:LEU171 4.4 50.6 1.0 CD2 A:LEU171 4.4 53.8 1.0 CG B:TYR280 4.4 93.6 1.0 N A:ALA172 4.5 49.8 1.0 CZ B:TYR280 4.7 94.9 1.0 O A:LEU171 4.8 50.8 1.0 C19 A:T30293 4.9 66.5 1.0 CD2 B:TYR280 4.9 94.1 1.0 CB B:TYR280 5.0 92.8 1.0

Fluorine binding site 5 out of 16 in the Crystal Structure of 11B-HSD1 in Complex with Triazole 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 11B-HSD1 in Complex with Triazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:68.3 occ:1.00 F21 B:T301 0.0 68.3 1.0 C18 B:T301 1.3 67.0 1.0 C14 B:T301 2.4 66.7 1.0 C13 B:T301 2.4 66.2 1.0 C B:SER125 3.0 61.7 1.0 N B:LEU126 3.0 62.3 1.0 CA B:SER125 3.3 61.2 1.0 CD2 B:LEU126 3.4 62.9 1.0 N B:SER125 3.4 60.4 1.0 O B:SER125 3.6 62.2 1.0 C9 B:T301 3.6 66.6 1.0 C8 B:T301 3.6 66.1 1.0 CA B:LEU126 3.7 62.8 1.0 C B:THR124 3.8 59.7 1.0 OG1 B:THR124 3.8 58.8 1.0 CG B:LEU126 3.8 63.3 1.0 O B:THR124 3.9 60.1 1.0 CG1 B:VAL180 3.9 49.8 1.0 CG2 B:THR124 4.0 58.7 1.0 C3 B:T301 4.1 66.3 1.0 O B:MET179 4.4 52.5 1.0 CB B:THR124 4.4 59.3 1.0 CB B:LEU126 4.4 62.8 1.0 CB B:SER125 4.7 61.1 1.0 CA B:THR124 4.8 59.2 1.0 C B:LEU126 5.0 63.3 1.0

Fluorine binding site 6 out of 16 in the Crystal Structure of 11B-HSD1 in Complex with Triazole 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 11B-HSD1 in Complex with Triazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:68.8 occ:1.00 F29 B:T301 0.0 68.8 1.0 C26 B:T301 1.3 68.3 1.0 F27 B:T301 2.1 68.4 1.0 F28 B:T301 2.2 67.7 1.0 O25 B:T301 2.3 68.6 1.0 C24 B:T301 2.7 67.9 1.0 C23 B:T301 3.1 66.5 1.0 CG2 B:VAL175 3.4 47.7 1.0 CB B:LEU171 3.6 47.1 1.0 C22 B:T301 3.6 68.4 1.0 C B:LEU171 3.8 46.9 1.0 O B:LEU171 3.9 47.4 1.0 N B:ALA172 3.9 46.4 1.0 CD1 B:TYR177 4.1 61.0 1.0 C20 B:T301 4.1 66.3 1.0 CA B:ALA172 4.2 46.3 1.0 CA B:LEU171 4.4 46.9 1.0 CB B:TYR177 4.4 55.7 1.0 CG B:TYR177 4.5 59.1 1.0 O B:VAL175 4.5 50.2 1.0 O B:ALA176 4.5 54.2 1.0 C19 B:T301 4.6 67.5 1.0 CG B:LEU171 4.6 46.8 1.0 CD1 B:LEU171 4.7 45.7 1.0 CB B:ALA172 4.8 46.2 1.0 C15 B:T301 4.8 66.7 1.0 CE1 B:TYR177 4.8 62.5 1.0 CB B:VAL175 4.8 48.8 1.0

Fluorine binding site 7 out of 16 in the Crystal Structure of 11B-HSD1 in Complex with Triazole 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 11B-HSD1 in Complex with Triazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:68.4 occ:1.00 F27 B:T301 0.0 68.4 1.0 C26 B:T301 1.3 68.3 1.0 F29 B:T301 2.1 68.8 1.0 F28 B:T301 2.1 67.7 1.0 O25 B:T301 2.2 68.6 1.0 CD1 B:TYR177 2.5 61.0 1.0 CE1 B:TYR177 3.0 62.5 1.0 C24 B:T301 3.1 67.9 1.0 C23 B:T301 3.3 66.5 1.0 CG B:TYR177 3.4 59.1 1.0 CB A:TYR280 3.7 85.4 1.0 CB B:TYR177 3.9 55.7 1.0 CG A:TYR280 4.0 85.8 1.0 CD1 A:TYR280 4.2 86.0 1.0 CZ B:TYR177 4.2 63.7 1.0 O B:ALA176 4.2 54.2 1.0 CG2 B:VAL175 4.2 47.7 1.0 C22 B:T301 4.4 68.4 1.0 CD2 B:TYR177 4.5 61.4 1.0 C20 B:T301 4.6 66.3 1.0 CE2 B:TYR177 4.8 62.4 1.0 CD2 A:TYR280 4.9 86.3 1.0 CA B:TYR177 4.9 55.2 1.0 CE B:MET233 4.9 83.1 1.0 O A:LEU276 4.9 74.8 1.0

Fluorine binding site 8 out of 16 in the Crystal Structure of 11B-HSD1 in Complex with Triazole 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 11B-HSD1 in Complex with Triazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:67.7 occ:1.00 F28 B:T301 0.0 67.7 1.0 C26 B:T301 1.3 68.3 1.0 F27 B:T301 2.1 68.4 1.0 F29 B:T301 2.2 68.8 1.0 O25 B:T301 2.3 68.6 1.0 CG A:TYR280 3.3 85.8 1.0 C24 B:T301 3.5 67.9 1.0 CD2 A:TYR280 3.6 86.3 1.0 CB A:TYR280 3.6 85.4 1.0 CD1 A:TYR280 3.6 86.0 1.0 CG2 B:VAL175 3.7 47.7 1.0 O A:LEU276 4.1 74.8 1.0 CE2 A:TYR280 4.1 86.6 1.0 CE1 A:TYR280 4.2 86.1 1.0 C22 B:T301 4.3 68.4 1.0 C23 B:T301 4.3 66.5 1.0 CZ A:TYR280 4.4 86.5 1.0 CD1 B:LEU171 4.4 45.7 1.0 CB B:LEU171 4.5 47.1 1.0 CD1 B:TYR177 4.7 61.0 1.0 C A:LEU276 4.8 74.7 1.0 CG B:LEU171 4.9 46.8 1.0 CE1 B:TYR177 5.0 62.5 1.0

Fluorine binding site 9 out of 16 in the Crystal Structure of 11B-HSD1 in Complex with Triazole 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 11B-HSD1 in Complex with Triazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:F1 b:93.2 occ:1.00 F21 C:T301 0.0 93.2 1.0 C18 C:T301 1.3 92.1 1.0 C14 C:T301 2.3 92.1 1.0 C13 C:T301 2.4 92.0 1.0 C C:SER125 2.8 63.1 1.0 OG1 C:THR124 2.8 61.6 1.0 O C:SER125 2.9 63.2 1.0 N C:LEU126 3.1 64.0 1.0 CA C:SER125 3.4 62.8 1.0 N C:SER125 3.5 62.0 1.0 C9 C:T301 3.6 91.5 1.0 C8 C:T301 3.6 92.0 1.0 C C:THR124 3.7 61.3 1.0 CA C:LEU126 3.8 65.1 1.0 O C:THR124 3.8 61.4 1.0 CB C:THR124 4.0 61.1 1.0 CG C:LEU126 4.0 65.0 1.0 C3 C:T301 4.1 92.1 1.0 CG1 C:VAL180 4.2 50.7 1.0 O C:MET179 4.5 54.9 1.0 CD2 C:LEU126 4.5 63.9 1.0 CB C:LEU126 4.5 64.9 1.0 CA C:THR124 4.5 60.9 1.0 CB C:SER125 4.8 62.9 1.0

Fluorine binding site 10 out of 16 in the Crystal Structure of 11B-HSD1 in Complex with Triazole 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 11B-HSD1 in Complex with Triazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:F1 b:99.5 occ:1.00 F29 C:T301 0.0 99.5 1.0 C26 C:T301 1.3 99.0 1.0 F27 C:T301 2.1 99.7 1.0 F28 C:T301 2.1 99.0 1.0 O25 C:T301 2.3 98.5 1.0 C24 C:T301 2.8 97.5 1.0 C23 C:T301 2.9 97.2 1.0 CB C:LEU171 3.1 51.4 1.0 CG2 C:VAL175 3.2 55.5 1.0 C C:LEU171 3.9 51.3 1.0 C22 C:T301 3.9 96.5 1.0 N C:ALA172 4.0 51.0 1.0 CG C:LEU171 4.0 51.6 1.0 C20 C:T301 4.1 96.1 1.0 CD1 C:LEU171 4.1 52.1 1.0 CA C:LEU171 4.1 51.2 1.0 O C:LEU171 4.2 52.1 1.0 CD2 C:LEU171 4.2 50.5 1.0 CA C:ALA172 4.4 50.7 1.0 CB C:VAL175 4.8 55.3 1.0 CD2 C:TYR177 4.9 63.5 1.0 C19 C:T301 4.9 95.1 1.0 CB C:ALA172 4.9 50.7 1.0 CG C:TYR177 4.9 61.0 1.0 O C:VAL175 4.9 55.8 1.0 C15 C:T301 5.0 94.6 1.0 CB C:TYR177 5.0 59.4 1.0 O C:ALA176 5.0 58.4 1.0

H.Tu, J.P.Powers, J.Liu, S.Ursu, A.Sudom, X.Yan, H.Xu, D.Meininger, M.Degraffenreid, X.He, J.C.Jaen, D.Sun, M.Labelle, H.Yamamoto, B.Shan, N.P.Walker, Z.Wang. Distinctive Molecular Inhibition Mechanisms For Selective Inhibitors of Human 11BETA-Hydroxysteroid Dehydrogenase Type 1. Bioorg.Med.Chem. V. 16 8922 2008.
ISSN: ISSN 0968-0896
PubMed: 18789704
DOI: 10.1016/J.BMC.2008.08.065