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Fluorine in PDB 3ey4: Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11- Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model

Enzymatic activity of Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11- Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model

All present enzymatic activity of Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11- Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model:
1.1.1.146;

Protein crystallography data

The structure of Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11- Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model, PDB code: 3ey4 was solved by J.D.Zhang, S.R.Jordan, V.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 3.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.043, 138.482, 155.336, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11- Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model (pdb code 3ey4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11- Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model, PDB code: 3ey4:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3ey4

Go back to Fluorine Binding Sites List in 3ey4
Fluorine binding site 1 out of 4 in the Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11- Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11- Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:38.4
occ:1.00
 F18 A:352601 0.0 38.4 1.0
C5 A:352601 1.4 41.2 1.0
C4 A:352601 2.3 41.6 1.0
C6 A:352601 2.5 41.0 1.0
C A:SER125 3.0 49.3 1.0
O A:SER125 3.0 48.1 1.0
CA A:SER125 3.3 50.9 1.0
O A:THR124 3.4 47.7 1.0
N A:LEU126 3.4 48.2 1.0
C3 A:352601 3.6 40.6 1.0
N A:SER125 3.7 50.4 1.0
C A:THR124 3.7 50.5 1.0
C7 A:352601 3.7 40.0 1.0
CD2 A:LEU126 3.8 44.5 1.0
CG A:LEU126 3.9 44.8 1.0
CG1 A:VAL180 4.0 38.6 1.0
CA A:LEU126 4.0 47.2 1.0
CG2 A:THR124 4.1 52.4 1.0
C8 A:352601 4.2 40.2 1.0
CB A:THR124 4.5 52.3 1.0
CB A:LEU126 4.6 45.4 1.0
CA A:THR124 4.7 51.0 1.0
CB A:SER125 4.8 53.4 1.0
O A:ALA226 4.9 82.3 1.0
O A:MET179 4.9 36.8 1.0
CB A:ALA226 5.0 81.9 1.0

Fluorine binding site 2 out of 4 in 3ey4

Go back to Fluorine Binding Sites List in 3ey4
Fluorine binding site 2 out of 4 in the Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11- Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11- Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F603

b:35.4
occ:1.00
 F18 B:352603 0.0 35.4 1.0
C5 B:352603 1.3 38.7 1.0
C6 B:352603 2.3 40.0 1.0
C4 B:352603 2.4 39.0 1.0
C B:SER125 2.9 41.1 1.0
CD2 B:LEU126 3.0 33.2 1.0
CA B:SER125 3.1 41.1 1.0
O B:SER125 3.3 41.4 1.0
N B:LEU126 3.3 39.3 1.0
N B:SER125 3.5 43.0 1.0
OG1 B:THR124 3.6 44.7 1.0
C7 B:352603 3.6 40.3 1.0
C3 B:352603 3.6 39.1 1.0
CG B:LEU126 3.7 35.9 1.0
CA B:LEU126 4.1 37.0 1.0
C8 B:352603 4.1 39.4 1.0
C B:THR124 4.4 43.7 1.0
CG1 B:VAL180 4.5 33.0 1.0
CB B:LEU126 4.5 36.1 1.0
CB B:SER125 4.5 41.0 1.0
CB B:ALA226 4.6 58.5 1.0
CB B:THR124 4.7 44.5 1.0
O B:THR124 4.9 45.2 1.0
CD1 B:LEU126 5.0 36.2 1.0

Fluorine binding site 3 out of 4 in 3ey4

Go back to Fluorine Binding Sites List in 3ey4
Fluorine binding site 3 out of 4 in the Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11- Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11- Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F602

b:28.1
occ:1.00
 F18 C:352602 0.0 28.1 1.0
C5 C:352602 1.3 29.4 1.0
C6 C:352602 2.4 29.7 1.0
C4 C:352602 2.4 28.0 1.0
C C:SER125 3.0 45.8 1.0
CA C:SER125 3.2 45.9 1.0
CG C:LEU126 3.4 45.3 1.0
O C:SER125 3.4 44.5 1.0
N C:LEU126 3.4 45.9 1.0
CD2 C:LEU126 3.4 44.7 1.0
C7 C:352602 3.6 29.6 1.0
C3 C:352602 3.7 27.5 1.0
N C:SER125 3.8 47.4 1.0
CA C:LEU126 4.1 44.8 1.0
C8 C:352602 4.2 27.9 1.0
CG2 C:THR124 4.2 48.0 1.0
CB C:LEU126 4.3 45.0 1.0
C C:THR124 4.3 47.5 1.0
O C:THR124 4.3 48.1 1.0
CB C:ALA226 4.4 45.0 1.0
CD1 C:LEU126 4.4 46.4 1.0
CB C:SER125 4.5 45.7 1.0
CG1 C:VAL180 4.6 29.0 1.0
O C:ALA226 4.8 45.7 1.0

Fluorine binding site 4 out of 4 in 3ey4

Go back to Fluorine Binding Sites List in 3ey4
Fluorine binding site 4 out of 4 in the Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11- Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11- Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F604

b:30.0
occ:1.00
 F18 D:352604 0.0 30.0 1.0
C5 D:352604 1.3 32.7 1.0
C4 D:352604 2.4 31.2 1.0
C6 D:352604 2.4 34.3 1.0
C D:SER125 3.0 39.1 1.0
CA D:SER125 3.2 40.2 1.0
N D:LEU126 3.2 38.8 1.0
O D:SER125 3.3 37.9 1.0
CG2 D:THR124 3.3 39.7 1.0
CD1 D:LEU126 3.4 42.0 1.0
N D:SER125 3.4 40.2 1.0
O D:THR124 3.5 38.9 1.0
C D:THR124 3.5 39.0 1.0
C3 D:352604 3.6 31.3 1.0
C7 D:352604 3.7 33.2 1.0
CA D:LEU126 4.0 39.3 1.0
CG D:LEU126 4.0 40.1 1.0
CG1 D:VAL180 4.1 20.0 1.0
CB D:THR124 4.1 39.3 1.0
C8 D:352604 4.2 32.1 1.0
CA D:THR124 4.5 38.4 1.0
CB D:LEU126 4.5 38.6 1.0
CB D:ALA226 4.6 77.0 1.0
CB D:SER125 4.7 40.6 1.0

Reference:

F.Christopher, M.D.Bartberger, E.A.Bercot, M.Chen, R.Cupples, M.Emery, J.Fretland, A.Guram, C.Hale, N.H.Han, D.Hickman, R.W.Hungate, M.Hayashi, R.Komorowski, Q.Y.Liu, G.Matsumoto, D.J.St.Jean, S.Ursu, M.Voniant, G.F.Xu, Q.P.Ye, C.Yuan, J.D.Zhang, X.P.Zhang, H.Tu, M.H.Wang. Further Studies with the 2-Amino-1,3-Thiazol-4(5H)-One Class of 11-Hydroxysteroid Dehydrogenase Type 1 (11-HSD1) Inhibitors: Reducing Pregnane X Receptor (Pxr) Activity and Exploring Activity in A Monkey Pharmacodynamic Model To Be Published 2008.
Page generated: Sun Dec 13 11:45:42 2020

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