Fluorine in PDB 2i1r: Novel Thiazolones As Hcv NS5B Polymerase Inhibitors: Further Designs, Synthesis, Sar and X-Ray Complex Structure

All present enzymatic activity of Novel Thiazolones As Hcv NS5B Polymerase Inhibitors: Further Designs, Synthesis, Sar and X-Ray Complex Structure:
2.7.7.48;

The structure of Novel Thiazolones As Hcv NS5B Polymerase Inhibitors: Further Designs, Synthesis, Sar and X-Ray Complex Structure, PDB code: 2i1r was solved by N.Yao, S.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.602, 106.117, 126.605, 90.00, 90.00, 90.00
R / Rfree (%)	23.6 / 27.7

The binding sites of Fluorine atom in the Novel Thiazolones As Hcv NS5B Polymerase Inhibitors: Further Designs, Synthesis, Sar and X-Ray Complex Structure (pdb code 2i1r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Novel Thiazolones As Hcv NS5B Polymerase Inhibitors: Further Designs, Synthesis, Sar and X-Ray Complex Structure, PDB code: 2i1r:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Novel Thiazolones As Hcv NS5B Polymerase Inhibitors: Further Designs, Synthesis, Sar and X-Ray Complex Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Novel Thiazolones As Hcv NS5B Polymerase Inhibitors: Further Designs, Synthesis, Sar and X-Ray Complex Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:40.5 occ:1.00 F A:VXR600 0.0 40.5 1.0 C24 A:VXR600 1.3 39.0 1.0 C23 A:VXR600 2.4 39.9 1.0 C25 A:VXR600 2.4 39.7 1.0 N A:MET423 3.0 22.1 1.0 CB A:ARG422 3.2 23.2 1.0 CB A:MET423 3.5 23.9 1.0 CA A:MET423 3.5 22.1 1.0 O A:LEU419 3.5 21.7 1.0 C A:ARG422 3.7 23.2 1.0 C22 A:VXR600 3.7 38.6 1.0 C26 A:VXR600 3.7 38.9 1.0 CE2 A:TRP528 3.7 27.1 1.0 CD2 A:TRP528 3.8 27.3 1.0 NE1 A:TRP528 4.0 28.0 1.0 CD1 A:LEU419 4.0 30.6 1.0 CA A:ARG422 4.0 22.7 1.0 CG A:TRP528 4.0 28.9 1.0 CD1 A:TRP528 4.1 28.7 1.0 C16 A:VXR600 4.2 39.7 1.0 CZ2 A:TRP528 4.2 26.4 1.0 CE3 A:TRP528 4.3 26.4 1.0 NE A:ARG422 4.3 24.2 1.0 CD A:ARG422 4.4 24.4 1.0 CG A:ARG422 4.4 22.6 1.0 C A:LEU419 4.4 25.7 1.0 O A:ARG422 4.5 23.4 1.0 CZ A:ARG422 4.5 28.5 1.0 CA A:LEU419 4.5 26.5 1.0 CG A:MET423 4.6 30.0 1.0 CH2 A:TRP528 4.6 25.6 1.0 CZ3 A:TRP528 4.6 27.3 1.0 NH1 A:ARG422 4.6 26.4 1.0 N A:ARG422 4.7 22.7 1.0 O A:THR418 4.9 27.2 1.0 CB A:TRP528 4.9 29.3 1.0

Fluorine binding site 2 out of 2 in the Novel Thiazolones As Hcv NS5B Polymerase Inhibitors: Further Designs, Synthesis, Sar and X-Ray Complex Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Novel Thiazolones As Hcv NS5B Polymerase Inhibitors: Further Designs, Synthesis, Sar and X-Ray Complex Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:F600 b:45.2 occ:1.00 F B:VXR600 0.0 45.2 1.0 C24 B:VXR600 1.3 42.9 1.0 C25 B:VXR600 2.4 42.3 1.0 C23 B:VXR600 2.4 43.3 1.0 N B:MET423 3.1 23.8 1.0 CB B:MET423 3.3 25.4 1.0 CB B:ARG422 3.4 21.6 1.0 CA B:MET423 3.4 23.6 1.0 O B:LEU419 3.6 25.2 1.0 C26 B:VXR600 3.7 41.1 1.0 C22 B:VXR600 3.7 42.0 1.0 CD2 B:TRP528 3.7 29.1 1.0 C B:ARG422 3.7 24.6 1.0 CE2 B:TRP528 3.8 29.0 1.0 CE3 B:TRP528 4.0 29.1 1.0 CG B:TRP528 4.0 31.2 1.0 CD1 B:LEU419 4.1 29.7 1.0 NE1 B:TRP528 4.1 27.6 1.0 CZ2 B:TRP528 4.2 27.3 1.0 C16 B:VXR600 4.2 41.3 1.0 CA B:ARG422 4.2 23.4 1.0 CD1 B:TRP528 4.3 30.5 1.0 CZ3 B:TRP528 4.3 29.9 1.0 CH2 B:TRP528 4.4 29.2 1.0 C B:LEU419 4.5 26.0 1.0 CG B:MET423 4.5 28.4 1.0 O B:ARG422 4.5 25.6 1.0 CD B:ARG422 4.6 22.3 1.0 NE B:ARG422 4.6 21.2 1.0 CG B:ARG422 4.6 22.2 1.0 CA B:LEU419 4.6 26.4 1.0 CZ B:ARG422 4.8 22.7 1.0 CB B:TRP528 4.8 31.1 1.0 N B:ARG422 4.8 22.9 1.0 NH1 B:ARG422 4.9 21.0 1.0 C B:MET423 4.9 23.3 1.0

S.Yan, G.Larson, J.Z.Wu, T.Appleby, Y.Ding, R.Hamatake, Z.Hong, N.Yao. Novel Thiazolones As Hcv NS5B Polymerase Allosteric Inhibitors: Further Designs, Sar, and X-Ray Complex Structure. Bioorg.Med.Chem.Lett. V. 17 63 2007.
ISSN: ISSN 0960-894X
PubMed: 17049849
DOI: 10.1016/J.BMCL.2006.09.095