Fluorine in PDB 1w5v: Hiv-1 Protease in Complex with Fluoro Substituted Diol-Based C2- Symmetric Inhibitor

All present enzymatic activity of Hiv-1 Protease in Complex with Fluoro Substituted Diol-Based C2- Symmetric Inhibitor:
3.4.23.16;

The structure of Hiv-1 Protease in Complex with Fluoro Substituted Diol-Based C2- Symmetric Inhibitor, PDB code: 1w5v was solved by J.Lindberg, D.Pyring, S.Loewgren, A.Rosenquist, G.Zuccarello, I.Kvarnstroem, H.Zhang, L.Vrang, B.Claesson, A.Hallberg, B.Samuelsson, T.Unge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.45 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.532, 86.121, 46.636, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 21.5

The binding sites of Fluorine atom in the Hiv-1 Protease in Complex with Fluoro Substituted Diol-Based C2- Symmetric Inhibitor (pdb code 1w5v). 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 Fluoro Substituted Diol-Based C2- Symmetric Inhibitor, PDB code: 1w5v:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hiv-1 Protease in Complex with Fluoro Substituted Diol-Based C2- Symmetric Inhibitor


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 Fluoro Substituted Diol-Based C2- Symmetric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1100 b:33.4 occ:1.00 F49 A:BE31100 0.0 33.4 1.0 C09 A:BE31100 1.5 26.7 1.0 C08 A:BE31100 2.6 25.9 1.0 C10 A:BE31100 2.6 27.5 1.0 CG A:PRO81 3.0 25.0 1.0 O B:HOH2015 3.3 40.8 1.0 O B:GLY48 3.4 15.0 1.0 O B:GLY49 3.5 16.4 1.0 C B:GLY49 3.6 16.4 1.0 O B:HOH2034 3.7 32.3 1.0 CB A:PRO81 3.7 24.0 1.0 O B:HOH2036 3.7 29.7 1.0 CA B:GLY49 3.8 16.9 1.0 C B:GLY48 3.8 16.6 1.0 C07 A:BE31100 3.9 22.5 1.0 C11 A:BE31100 3.9 26.3 1.0 N B:GLY49 4.0 17.0 1.0 N B:ILE50 4.3 18.4 1.0 CD A:PRO81 4.3 23.4 1.0 C12 A:BE31100 4.4 24.1 1.0 CA B:GLY48 4.8 16.5 1.0 CA B:ILE50 4.8 22.0 1.0 O A:HOH2008 4.9 42.5 1.0 O27 A:BE31100 4.9 17.9 1.0 CA A:PRO81 5.0 22.7 1.0

Fluorine binding site 2 out of 2 in the Hiv-1 Protease in Complex with Fluoro Substituted Diol-Based C2- Symmetric Inhibitor


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 Fluoro Substituted Diol-Based C2- Symmetric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1100 b:33.1 occ:1.00 F50 A:BE31100 0.0 33.1 1.0 C05 A:BE31100 1.5 25.9 1.0 C06 A:BE31100 2.5 25.0 1.0 C04 A:BE31100 2.5 27.0 1.0 O A:HOH2030 2.9 40.5 1.0 CG B:PRO81 3.2 17.2 1.0 CB B:PRO81 3.2 15.8 1.0 O A:GLY48 3.3 15.7 1.0 CA A:GLY49 3.4 17.3 1.0 O A:GLY49 3.5 15.7 1.0 C A:GLY49 3.5 15.8 1.0 C A:GLY48 3.6 15.8 1.0 N A:GLY49 3.7 16.0 1.0 O A:HOH2028 3.8 26.1 1.0 C03 A:BE31100 3.9 25.4 1.0 C01 A:BE31100 3.9 21.4 1.0 CD B:PRO81 4.1 15.1 1.0 N A:ILE50 4.4 16.9 1.0 C02 A:BE31100 4.4 22.3 1.0 CA B:PRO81 4.7 14.5 1.0 CA A:GLY48 4.7 14.7 1.0 O B:HOH2009 4.9 41.3 1.0

J.Lindberg, D.Pyring, S.Loewgren, A.Rosenquist, G.Zuccarello, I.Kvarnstroem, H.Zhang, L.Vrang, B.Claesson, 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