Fluorine in PDB 2rbe: The Discovery of 2-Anilinothiazolones As 11BETA-HSD1 Inhibitors

All present enzymatic activity of The Discovery of 2-Anilinothiazolones As 11BETA-HSD1 Inhibitors:
1.1.1.146;

The structure of The Discovery of 2-Anilinothiazolones As 11BETA-HSD1 Inhibitors, PDB code: 2rbe was solved by J.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 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.906, 138.660, 155.827, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 26.4

The binding sites of Fluorine atom in the The Discovery of 2-Anilinothiazolones As 11BETA-HSD1 Inhibitors (pdb code 2rbe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the The Discovery of 2-Anilinothiazolones As 11BETA-HSD1 Inhibitors, PDB code: 2rbe:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the The Discovery of 2-Anilinothiazolones As 11BETA-HSD1 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Discovery of 2-Anilinothiazolones As 11BETA-HSD1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:33.4 occ:1.00 F13 A:ZMG601 0.0 33.4 1.0 C4 A:ZMG601 1.3 31.6 1.0 C5 A:ZMG601 2.4 30.6 1.0 C3 A:ZMG601 2.4 32.4 1.0 N7 A:ZMG601 2.7 27.5 1.0 C8 A:ZMG601 3.4 29.7 1.0 CB A:ALA172 3.4 18.3 1.0 C2 A:ZMG601 3.6 32.6 1.0 C6 A:ZMG601 3.6 31.4 1.0 S9 A:ZMG601 3.8 30.3 1.0 CG2 A:VAL180 3.9 21.9 1.0 CE2 A:TYR183 4.0 17.2 1.0 C1 A:ZMG601 4.1 31.7 1.0 OG A:SER170 4.2 22.8 1.0 CD2 A:TYR183 4.3 18.0 1.0 CG1 A:VAL180 4.3 21.4 1.0 N12 A:ZMG601 4.4 30.8 1.0 CB A:VAL180 4.5 18.2 1.0 CA A:ALA172 4.6 17.8 1.0 CG A:TYR177 4.7 34.6 1.0 N A:ALA172 4.8 18.1 1.0 CB A:TYR177 4.8 29.4 1.0 CD1 A:TYR177 4.8 36.6 1.0 C16 A:ZMG601 4.9 34.0 1.0

Fluorine binding site 2 out of 4 in the The Discovery of 2-Anilinothiazolones As 11BETA-HSD1 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Discovery of 2-Anilinothiazolones As 11BETA-HSD1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F602 b:31.8 occ:1.00 F13 B:ZMG602 0.0 31.8 1.0 C4 B:ZMG602 1.3 28.4 1.0 C5 B:ZMG602 2.4 26.6 1.0 C3 B:ZMG602 2.4 30.2 1.0 N7 B:ZMG602 2.7 22.1 1.0 C8 B:ZMG602 3.3 22.0 1.0 CB B:ALA172 3.5 18.1 1.0 C2 B:ZMG602 3.6 30.0 1.0 C6 B:ZMG602 3.7 28.6 1.0 S9 B:ZMG602 3.7 23.4 1.0 CG2 B:VAL180 3.8 23.6 1.0 CE2 B:TYR183 3.9 19.2 1.0 CG1 B:VAL180 3.9 22.0 1.0 C1 B:ZMG602 4.1 29.6 1.0 CD2 B:TYR183 4.2 19.7 1.0 CB B:VAL180 4.3 22.1 1.0 N12 B:ZMG602 4.3 21.5 1.0 OG B:SER170 4.4 18.2 1.0 C16 B:ZMG602 4.6 23.9 1.0 CA B:ALA172 4.8 16.2 1.0 CD1 B:TYR177 4.9 30.4 1.0 CZ B:TYR183 5.0 17.5 1.0

Fluorine binding site 3 out of 4 in the The Discovery of 2-Anilinothiazolones As 11BETA-HSD1 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Discovery of 2-Anilinothiazolones As 11BETA-HSD1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ C:F603 b:25.0 occ:1.00 F13 C:ZMG603 0.0 25.0 1.0 C4 C:ZMG603 1.3 23.6 1.0 C5 C:ZMG603 2.3 21.4 1.0 C3 C:ZMG603 2.4 23.7 1.0 N7 C:ZMG603 2.7 20.3 1.0 C8 C:ZMG603 3.1 19.8 1.0 S9 C:ZMG603 3.5 21.4 1.0 C6 C:ZMG603 3.6 21.8 1.0 C2 C:ZMG603 3.6 24.6 1.0 CB C:ALA172 3.7 17.3 1.0 CE2 C:TYR183 3.9 13.5 1.0 CG1 C:VAL180 4.0 19.6 1.0 CG2 C:VAL180 4.0 17.9 1.0 N12 C:ZMG603 4.1 18.6 1.0 C1 C:ZMG603 4.1 24.8 1.0 CD2 C:TYR183 4.2 13.4 1.0 C16 C:ZMG603 4.3 21.7 1.0 CB C:VAL180 4.3 20.1 1.0 OG C:SER170 4.4 20.1 1.0 C10 C:ZMG603 4.7 20.1 1.0 C11 C:ZMG603 4.9 19.6 1.0 CZ C:TYR183 4.9 12.1 1.0 C15 C:ZMG603 5.0 21.9 1.0 CA C:ALA172 5.0 17.9 1.0

Fluorine binding site 4 out of 4 in the The Discovery of 2-Anilinothiazolones As 11BETA-HSD1 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Discovery of 2-Anilinothiazolones As 11BETA-HSD1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ D:F604 b:26.1 occ:1.00 F13 D:ZMG604 0.0 26.1 1.0 C4 D:ZMG604 1.3 26.4 1.0 C3 D:ZMG604 2.4 26.2 1.0 C5 D:ZMG604 2.4 25.4 1.0 N7 D:ZMG604 2.8 22.9 1.0 C8 D:ZMG604 3.3 22.6 1.0 CB D:ALA172 3.3 14.1 1.0 C2 D:ZMG604 3.6 26.8 1.0 C6 D:ZMG604 3.7 27.4 1.0 CE2 D:TYR183 3.8 13.3 1.0 S9 D:ZMG604 3.8 23.9 1.0 CG2 D:VAL180 3.8 16.6 1.0 CG1 D:VAL180 4.0 21.0 1.0 CD2 D:TYR183 4.0 13.9 1.0 C1 D:ZMG604 4.1 27.5 1.0 OG D:SER170 4.2 20.9 1.0 CB D:VAL180 4.2 17.3 1.0 N12 D:ZMG604 4.3 20.6 1.0 CA D:ALA172 4.6 12.1 1.0 C16 D:ZMG604 4.6 25.7 1.0 N D:ALA172 4.7 14.1 1.0 CG D:TYR177 4.9 27.0 1.0 CD1 D:TYR177 4.9 31.0 1.0 CZ D:TYR183 4.9 13.8 1.0 CB D:TYR177 5.0 24.2 1.0

C.Yuan, D.J.St Jean, Q.Liu, L.Cai, A.Li, N.Han, G.Moniz, B.Askew, R.W.Hungate, L.Johansson, L.Tedenborg, D.Pyring, M.Williams, C.Hale, M.Chen, R.Cupples, J.Zhang, S.Jordan, M.D.Bartberger, Y.Sun, M.Emery, M.Wang, C.Fotsch. The Discovery of 2-Anilinothiazolones As 11BETA-HSD1 Inhibitors. Bioorg.Med.Chem.Lett. V. 17 6056 2007.
ISSN: ISSN 0960-894X
PubMed: 17919905
DOI: 10.1016/J.BMCL.2007.09.070