Fluorine in PDB 3skh: I. Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles

All present enzymatic activity of I. Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles:
2.7.7.48;

The structure of I. Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles, PDB code: 3skh was solved by C.A.Lesburg, G.N.Anilkumar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.04 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.440, 107.630, 136.070, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 26.5

The structure of I. Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the I. Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles (pdb code 3skh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the I. Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles, PDB code: 3skh:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the I. Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of I. Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles within 5.0Å range: probe atom residue distance (Å) B Occ A:F577 b:43.8 occ:1.00 F1 A:058577 0.0 43.8 1.0 C16 A:058577 1.3 42.9 1.0 C15 A:058577 2.4 40.2 1.0 C11 A:058577 2.4 45.7 1.0 C6 A:058577 2.9 46.1 1.0 C10 A:058577 3.0 51.8 1.0 N A:TYR448 3.0 39.2 1.0 C5 A:058577 3.1 49.5 1.0 O2 A:058577 3.3 52.0 1.0 O1 A:058577 3.4 52.5 1.0 CA A:ILE447 3.5 42.1 1.0 C14 A:058577 3.6 42.0 1.0 C12 A:058577 3.7 46.2 1.0 CD1 A:TYR448 3.7 38.9 1.0 C A:ILE447 3.8 44.9 1.0 O A:GLN446 3.8 47.8 1.0 CE A:MET414 3.9 39.1 1.0 CA A:TYR448 4.0 37.5 1.0 C7 A:058577 4.0 46.5 1.0 C13 A:058577 4.1 45.8 1.0 N1 A:058577 4.2 49.3 1.0 CG2 A:ILE447 4.3 44.2 1.0 CE1 A:TYR448 4.3 39.0 1.0 CG A:MET414 4.3 39.4 1.0 N A:ILE447 4.4 43.0 1.0 CB A:ILE447 4.5 45.0 1.0 C A:GLN446 4.5 47.6 1.0 SD A:MET414 4.6 42.8 1.0 CG A:TYR448 4.6 37.1 1.0 C8 A:058577 4.7 48.4 1.0 CB A:TYR448 4.8 37.4 1.0 CD1 A:ILE447 4.8 51.5 1.0 C4 A:058577 4.9 49.8 1.0 O A:ILE447 5.0 45.7 1.0

Fluorine binding site 2 out of 2 in the I. Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of I. Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles within 5.0Å range: probe atom residue distance (Å) B Occ B:F577 b:58.2 occ:1.00 F1 B:058577 0.0 58.2 1.0 C16 B:058577 1.3 56.9 1.0 C15 B:058577 2.4 56.8 1.0 C11 B:058577 2.4 55.8 1.0 C6 B:058577 2.9 55.3 1.0 N B:TYR448 3.0 47.3 1.0 C10 B:058577 3.1 54.1 1.0 C5 B:058577 3.1 54.2 1.0 O1 B:058577 3.4 56.3 1.0 CA B:ILE447 3.4 48.7 1.0 O2 B:058577 3.6 52.1 1.0 O B:HOH604 3.6 37.1 1.0 C14 B:058577 3.6 55.7 1.0 O B:GLN446 3.6 52.7 1.0 C12 B:058577 3.7 54.8 1.0 C B:ILE447 3.7 50.4 1.0 C7 B:058577 4.0 56.6 1.0 CD1 B:TYR448 4.0 50.0 1.0 CA B:TYR448 4.0 46.4 1.0 CE B:MET414 4.0 49.5 1.0 CG B:MET414 4.0 49.5 1.0 CG2 B:ILE447 4.1 50.8 1.0 C13 B:058577 4.1 54.5 1.0 CB B:ILE447 4.2 51.6 1.0 N1 B:058577 4.3 54.4 1.0 N B:ILE447 4.3 49.3 1.0 C B:GLN446 4.4 53.1 1.0 CD1 B:ILE447 4.4 59.2 1.0 SD B:MET414 4.5 52.7 1.0 CE1 B:TYR448 4.5 49.5 1.0 CG B:TYR448 4.7 48.2 1.0 C8 B:058577 4.7 56.4 1.0 C4 B:058577 4.8 57.2 1.0 CB B:TYR448 4.9 47.0 1.0 O B:ILE447 4.9 48.7 1.0 CG1 B:ILE447 4.9 51.9 1.0

G.N.Anilkumar, C.A.Lesburg, O.Selyutin, S.B.Rosenblum, Q.Zeng, Y.Jiang, T.Y.Chan, H.Pu, H.Vaccaro, L.Wang, F.Bennett, K.X.Chen, J.Duca, S.Gavalas, Y.Huang, P.Pinto, M.Sannigrahi, F.Velazquez, S.Venkatraman, B.Vibulbhan, S.Agrawal, N.Butkiewicz, B.Feld, E.Ferrari, Z.He, C.K.Jiang, R.E.Palermo, P.Mcmonagle, H.C.Huang, N.Y.Shih, G.Njoroge, J.A.Kozlowski. I. Novel Hcv NS5B Polymerase Inhibitors: Discovery of Indole 2-Carboxylic Acids with C3-Heterocycles. Bioorg.Med.Chem.Lett. V. 21 5336 2011.
ISSN: ISSN 0960-894X
PubMed: 21840715
DOI: 10.1016/J.BMCL.2011.07.021