Fluorine in PDB 1ec0: Hiv-1 Protease in Complex with the Inhibitor BEA403

All present enzymatic activity of Hiv-1 Protease in Complex with the Inhibitor BEA403:
3.4.23.16;

The structure of Hiv-1 Protease in Complex with the Inhibitor BEA403, PDB code: 1ec0 was solved by T.Unge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.64 / 1.79
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.130, 86.050, 46.440, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 22.2

The binding sites of Fluorine atom in the Hiv-1 Protease in Complex with the Inhibitor BEA403 (pdb code 1ec0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Hiv-1 Protease in Complex with the Inhibitor BEA403, PDB code: 1ec0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hiv-1 Protease in Complex with the Inhibitor BEA403


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv-1 Protease in Complex with the Inhibitor BEA403 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:25.6 occ:1.00 F49 A:BED501 0.0 25.6 1.0 C06 A:BED501 1.3 17.3 1.0 C05 A:BED501 2.3 17.3 1.0 C01 A:BED501 2.4 16.3 1.0 C23 A:BED501 3.0 15.4 1.0 O22 A:BED501 3.1 16.8 1.0 N B:ILE150 3.3 17.7 1.0 C B:GLY149 3.4 16.0 1.0 CG A:PRO81 3.5 20.1 1.0 C04 A:BED501 3.6 17.6 1.0 CA B:ILE150 3.7 20.3 1.0 CD1 B:ILE150 3.7 30.2 1.0 C02 A:BED501 3.7 15.8 1.0 O20 A:BED501 3.8 13.2 1.0 O B:GLY149 3.8 14.6 1.0 CA B:GLY149 3.9 15.8 1.0 C19 A:BED501 3.9 12.0 1.0 C18 A:BED501 4.2 13.3 1.0 C03 A:BED501 4.2 17.1 1.0 CB B:ILE150 4.2 21.2 1.0 CD A:PRO81 4.2 17.4 1.0 CG1 A:VAL82 4.3 21.9 1.0 O A:HOH627 4.4 11.5 1.0 CG1 B:ILE150 4.5 24.7 1.0 N21 A:BED501 4.6 11.1 1.0 O B:GLY148 4.8 16.2 1.0 CB A:PRO81 4.9 18.0 1.0 N B:GLY149 5.0 16.7 1.0 OG1 A:THR80 5.0 13.1 1.0

Fluorine binding site 2 out of 2 in the Hiv-1 Protease in Complex with the Inhibitor BEA403


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hiv-1 Protease in Complex with the Inhibitor BEA403 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:18.7 occ:1.00 F50 A:BED501 0.0 18.7 1.0 C08 A:BED501 1.3 13.7 1.0 C09 A:BED501 2.4 14.4 1.0 C07 A:BED501 2.4 13.4 1.0 C13 A:BED501 2.9 12.6 1.0 O14 A:BED501 3.0 15.1 1.0 N A:ILE50 3.3 14.4 1.0 CA A:GLY49 3.3 14.9 1.0 C A:GLY49 3.4 13.0 1.0 O27 A:BED501 3.5 16.4 1.0 C10 A:BED501 3.7 17.9 1.0 C12 A:BED501 3.7 13.8 1.0 CG1 A:ILE50 3.7 21.0 1.0 CG B:PRO181 3.7 14.4 1.0 C26 A:BED501 3.8 15.8 1.0 CD B:PRO181 3.8 13.9 1.0 C15 A:BED501 4.0 15.5 1.0 CB B:PRO181 4.1 12.2 1.0 O A:GLY49 4.1 13.9 1.0 CA A:ILE50 4.1 18.0 1.0 C11 A:BED501 4.2 15.4 1.0 O A:HOH627 4.3 11.5 1.0 CB A:ILE50 4.5 18.1 1.0 CD1 B:ILE184 4.5 15.5 1.0 N28 A:BED501 4.5 11.1 1.0 N A:GLY49 4.6 13.9 1.0 O A:GLY48 4.7 18.0 1.0 CD1 A:ILE50 4.7 22.5 1.0 CG2 B:VAL182 4.7 12.5 1.0 N B:PRO181 4.9 12.0 1.0

J.Lindberg, D.Pyring, S.Lowgren, A.Rosenquist, G.Zuccarello, I.Kvarnstrom, H.Zhang, L.Vrang, B.Classon, A.Hallberg, B.Samuelsson, T.Unge. Symmetric Fluoro-Substituted Diol-Based Hiv Protease Inhibitors. Ortho-Fluorinated and Meta-Fluorinated P1/P1'-Benzyloxy Side Groups Significantly Improve the Antiviral Activity and Preserve Binding Efficacy Eur.J.Biochem. V. 271 4594 2004.
ISSN: ISSN 0014-2956
PubMed: 15560801
DOI: 10.1111/J.1432-1033.2004.04431.X