Fluorine in PDB 2qe2: Structure of Hcv NS5B Bound to An Anthranilic Acid Inhibitor

All present enzymatic activity of Structure of Hcv NS5B Bound to An Anthranilic Acid Inhibitor:
2.7.7.48;

The structure of Structure of Hcv NS5B Bound to An Anthranilic Acid Inhibitor, PDB code: 2qe2 was solved by R.Chopra, K.Svenson, J.Bard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.77 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.835, 70.878, 251.653, 90.00, 90.00, 90.00
R / Rfree (%)	27.9 / 29.6

The structure of Structure of Hcv NS5B Bound to An Anthranilic Acid Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Structure of Hcv NS5B Bound to An Anthranilic Acid Inhibitor (pdb code 2qe2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Hcv NS5B Bound to An Anthranilic Acid Inhibitor, PDB code: 2qe2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Hcv NS5B Bound to An Anthranilic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Hcv NS5B Bound to An Anthranilic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F579 b:30.6 occ:1.00 F1 B:452579 0.0 30.6 1.0 C5 B:452579 1.4 38.5 1.0 C4 B:452579 2.4 27.5 1.0 C6 B:452579 2.4 32.6 1.0 CL1 B:452579 3.1 35.4 1.0 CA B:PRO197 3.3 30.5 1.0 OH B:TYR448 3.4 37.7 1.0 CD B:ARG200 3.4 18.4 1.0 CG B:PRO197 3.6 32.7 1.0 C7 B:452579 3.7 33.3 1.0 CB B:PRO197 3.7 21.1 1.0 C3 B:452579 3.7 31.4 1.0 N B:PRO197 3.8 32.5 1.0 CE B:MET414 4.0 23.3 1.0 CB B:ARG200 4.2 14.5 1.0 CD B:PRO197 4.2 24.3 1.0 CD1 B:LEU384 4.3 33.2 1.0 C8 B:452579 4.3 33.0 1.0 NE B:ARG200 4.4 21.4 1.0 C B:SER196 4.4 29.1 1.0 CG B:ARG200 4.4 12.3 1.0 C B:PRO197 4.5 28.2 1.0 CZ B:TYR448 4.5 30.2 1.0 O B:SER196 4.6 22.8 1.0 O B:PRO197 4.6 20.6 1.0 CE1 B:TYR448 4.8 26.0 1.0 O B:TYR195 5.0 32.5 1.0 C2 B:452579 5.0 33.2 1.0

Fluorine binding site 2 out of 2 in the Structure of Hcv NS5B Bound to An Anthranilic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Hcv NS5B Bound to An Anthranilic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F579 b:28.9 occ:1.00 F1 A:452579 0.0 28.9 1.0 C5 A:452579 1.4 42.2 1.0 C4 A:452579 2.4 26.0 1.0 C6 A:452579 2.4 37.3 1.0 CL1 A:452579 3.1 33.5 1.0 CD A:ARG200 3.3 22.5 1.0 CA A:PRO197 3.3 31.8 1.0 OH A:TYR448 3.4 35.1 1.0 C7 A:452579 3.7 34.6 1.0 CB A:PRO197 3.7 26.0 1.0 CG A:PRO197 3.7 34.1 1.0 C3 A:452579 3.8 34.0 1.0 N A:PRO197 3.9 29.0 1.0 CE A:MET414 4.0 27.6 1.0 CD1 A:LEU384 4.1 35.7 1.0 CB A:ARG200 4.1 19.0 1.0 C8 A:452579 4.3 35.3 1.0 CG A:ARG200 4.3 14.5 1.0 NE A:ARG200 4.3 23.1 1.0 C A:SER196 4.4 28.7 1.0 CD A:PRO197 4.4 22.7 1.0 O A:SER196 4.4 22.2 1.0 C A:PRO197 4.5 28.1 1.0 CZ A:TYR448 4.6 31.1 1.0 O A:PRO197 4.6 20.0 1.0 CE1 A:TYR448 4.8 25.0 1.0 C2 A:452579 5.0 34.0 1.0 O A:TYR195 5.0 29.9 1.0

T.Nittoli, K.Curran, S.Insaf, M.Digrandi, M.Orlowski, R.Chopra, A.Agarwal, A.Y.M.Howe, A.Prashad, M.Brawner Floyd, B.Johnson, A.Sutherland, K.Wheless, B.Feld, J.O'connell, T.S.Mansour, J.Bloom. Identification of Anthranilic Acid Derivatives As A Novel Class of Allosteric Inhibitors of Hepatitis C NS5B Polymerase J.Med.Chem. V. 50 2108 2007.
ISSN: ISSN 0022-2623
PubMed: 17402724
DOI: 10.1021/JM061428X