Fluorine in PDB 3th9: Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor:
3.4.23.16;

The structure of Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor, PDB code: 3th9 was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.45 / 1.34
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.680, 85.890, 46.270, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 19

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor (pdb code 3th9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor, PDB code: 3th9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F100 b:17.8 occ:0.50 F5 A:9Y9100 0.0 17.8 0.5 C2 A:9Y9100 1.3 18.4 0.5 C33 B:9Y9100 2.2 17.1 0.5 C1 A:9Y9100 2.3 18.4 0.5 C3 A:9Y9100 2.4 17.1 0.5 OD2 A:ASP30 2.7 26.1 1.0 N A:ASP30 2.9 11.2 1.0 O A:HOH264 3.1 14.2 0.5 N A:ASP29 3.1 10.5 1.0 CG A:ASP30 3.2 19.6 1.0 CB A:ASP29 3.3 13.1 1.0 CB A:ASP30 3.3 14.1 1.0 CA A:ASP29 3.5 11.0 1.0 C4 A:9Y9100 3.6 16.2 0.5 C A:ASP29 3.6 12.8 1.0 C31 B:9Y9100 3.6 13.4 0.5 CA A:ASP30 3.6 11.3 1.0 C6 A:9Y9100 3.7 14.9 0.5 OD1 A:ASP30 4.0 21.2 1.0 O29 B:9Y9100 4.0 14.8 0.5 CG A:ASP29 4.0 15.8 1.0 C A:ALA28 4.0 10.1 1.0 C7 A:9Y9100 4.1 15.5 0.5 O A:ASP30 4.2 11.8 1.0 OD2 A:ASP29 4.2 20.8 1.0 C34 B:9Y9100 4.4 17.4 0.5 CA A:ALA28 4.4 9.6 1.0 C A:ASP30 4.4 12.0 1.0 C32 B:9Y9100 4.6 12.9 0.5 CB A:ALA28 4.7 11.2 1.0 O A:ASP29 4.8 12.7 1.0 C9 A:9Y9100 4.9 16.1 0.5 OD1 A:ASP29 4.9 14.6 1.0 O A:ALA28 5.0 10.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F100 b:18.9 occ:0.50 F5 B:9Y9100 0.0 18.9 0.5 C2 B:9Y9100 1.3 16.9 0.5 C33 A:9Y9100 2.0 15.9 0.5 C3 B:9Y9100 2.3 15.9 0.5 C1 B:9Y9100 2.3 15.8 0.5 N B:ASP30 2.7 10.0 1.0 OD2 B:ASP30 2.8 24.8 1.0 N B:ASP29 3.0 10.7 1.0 CB B:ASP30 3.3 13.8 1.0 CG B:ASP30 3.3 17.9 1.0 O B:HOH263 3.3 13.2 0.5 C31 A:9Y9100 3.4 14.5 0.5 CB B:ASP29 3.5 12.7 1.0 CA B:ASP30 3.5 10.6 1.0 CA B:ASP29 3.5 11.0 1.0 C B:ASP29 3.5 11.7 1.0 C4 B:9Y9100 3.6 15.5 0.5 C6 B:9Y9100 3.6 13.2 0.5 O B:ASP30 3.9 11.7 1.0 C B:ALA28 3.9 11.1 1.0 O29 A:9Y9100 3.9 15.5 0.5 C7 B:9Y9100 4.0 14.4 0.5 C B:ASP30 4.1 12.0 1.0 C32 A:9Y9100 4.2 15.4 0.5 CG B:ASP29 4.2 16.4 1.0 CA B:ALA28 4.2 9.6 1.0 OD1 B:ASP30 4.2 19.9 1.0 C34 A:9Y9100 4.4 15.6 0.5 CB B:ALA28 4.4 10.6 1.0 OD2 B:ASP29 4.4 22.5 1.0 O B:HOH234 4.5 33.6 1.0 O B:ASP29 4.7 12.0 1.0 O B:ALA28 4.8 11.1 1.0 C9 B:9Y9100 4.8 15.3 0.5 CG2 B:ILE47 4.9 20.3 1.0

A.K.Ganguly, S.S.Alluri, D.Caroccia, D.Biswas, C.H.Wang, E.Kang, Y.Zhang, A.T.Mcphail, S.S.Carroll, C.Burlein, V.Munshi, P.Orth, C.Strickland. Design, Synthesis, and X-Ray Crystallographic Analysis of A Novel Class of Hiv-1 Protease Inhibitors. J.Med.Chem. V. 54 7176 2011.
ISSN: ISSN 0022-2623
PubMed: 21916489
DOI: 10.1021/JM200778Q