Fluorine in PDB 1xl5: Hiv-1 Protease in Complex with Amidhyroxysulfone

All present enzymatic activity of Hiv-1 Protease in Complex with Amidhyroxysulfone:
3.4.23.16;

The structure of Hiv-1 Protease in Complex with Amidhyroxysulfone, PDB code: 1xl5 was solved by J.Boettcher, E.Specker, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.73
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.900, 85.800, 46.800, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.7

The structure of Hiv-1 Protease in Complex with Amidhyroxysulfone also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Chlorine	(Cl)	3 atoms

The binding sites of Fluorine atom in the Hiv-1 Protease in Complex with Amidhyroxysulfone (pdb code 1xl5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Hiv-1 Protease in Complex with Amidhyroxysulfone, PDB code: 1xl5:

Fluorine binding site 1 out of 1 in the Hiv-1 Protease in Complex with Amidhyroxysulfone


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 Amidhyroxysulfone within 5.0Å range: probe atom residue distance (Å) B Occ B:F1001 b:53.6 occ:1.00 F37 B:1901001 0.0 53.6 1.0 C34 B:1901001 1.3 25.6 1.0 C35 B:1901001 2.3 22.1 1.0 C33 B:1901001 2.4 18.5 1.0 N A:ASP30 3.3 8.2 1.0 CB A:ASP30 3.3 22.1 1.0 C36 B:1901001 3.6 20.6 1.0 O A:ASP30 3.6 10.3 1.0 C32 B:1901001 3.6 21.7 1.0 CA A:ASP30 3.7 7.8 1.0 C A:ASP30 3.9 9.1 1.0 N A:ASP29 4.1 7.4 1.0 C31 B:1901001 4.1 21.4 1.0 OD2 A:ASP30 4.2 52.8 1.0 CD1 A:LEU76 4.2 8.4 1.0 O A:HOH2674 4.3 13.9 1.0 C A:ASP29 4.3 11.4 1.0 CG2 A:ILE47 4.3 12.8 1.0 CG A:ASP30 4.3 40.8 1.0 CB A:ASP29 4.5 12.7 1.0 CA A:ASP29 4.5 11.8 1.0 CD1 A:ILE47 4.6 16.7 1.0 CB A:ILE47 4.7 11.1 1.0 NZ A:LYS45 4.8 49.5 1.0 C A:ALA28 4.8 8.3 1.0 CB A:ALA28 5.0 7.0 1.0 N A:THR31 5.0 8.7 1.0

E.Specker, J.Boettcher, H.Lilie, A.Heine, A.Schoop, G.Muller, N.Griebenow, G.Klebe. An Old Target Revisited: Two New Privileged Skeletons and An Unexpected Binding Mode For Hiv-Protease Inhibitors Angew.Chem.Int.Ed.Engl. V. 44 3140 2005.
ISSN: ESSN 0570-0833
PubMed: 15822136
DOI: 10.1002/ANIE.200462643