Fluorine in PDB 3mxe: Crystal Structure of Hiv-1 Protease Inhibitor, KC32 Complexed with Wild-Type Protease

All present enzymatic activity of Crystal Structure of Hiv-1 Protease Inhibitor, KC32 Complexed with Wild-Type Protease:
3.4.23.16;

The structure of Crystal Structure of Hiv-1 Protease Inhibitor, KC32 Complexed with Wild-Type Protease, PDB code: 3mxe was solved by M.N.L.Nalam, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.28 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.790, 58.245, 62.014, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 22.3

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Protease Inhibitor, KC32 Complexed with Wild-Type Protease (pdb code 3mxe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Hiv-1 Protease Inhibitor, KC32 Complexed with Wild-Type Protease, PDB code: 3mxe:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Hiv-1 Protease Inhibitor, KC32 Complexed with Wild-Type Protease


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 Inhibitor, KC32 Complexed with Wild-Type Protease within 5.0Å range: probe atom residue distance (Å) B Occ A:F200 b:26.6 occ:1.00 F1 A:K54200 0.0 26.6 1.0 C46 A:K54200 1.3 24.0 1.0 F3 A:K54200 2.1 27.3 1.0 F2 A:K54200 2.1 25.0 1.0 C42 A:K54200 2.3 22.4 1.0 N24 A:K54200 2.6 19.8 1.0 C43 A:K54200 2.8 20.9 1.0 C25 A:K54200 3.1 17.6 1.0 C41 A:K54200 3.4 22.5 1.0 C26 A:K54200 3.5 16.3 1.0 CB A:ILE47 3.6 13.9 1.0 CD1 A:ILE47 3.7 13.7 1.0 C29 A:K54200 3.7 15.2 1.0 O A:GLY48 4.0 14.0 1.0 CG1 A:ILE47 4.1 13.8 1.0 O28 A:K54200 4.1 16.2 1.0 O27 A:K54200 4.1 14.9 1.0 C44 A:K54200 4.1 22.4 1.0 CG2 A:ILE47 4.2 16.1 1.0 C40 A:K54200 4.6 21.3 1.0 N A:GLY48 4.6 13.3 1.0 OD2 A:ASP30 4.6 22.4 1.0 CA A:ILE47 4.7 13.9 1.0 C A:GLY48 4.8 12.8 1.0 C45 A:K54200 4.9 23.3 1.0 C A:ILE47 5.0 13.0 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Hiv-1 Protease Inhibitor, KC32 Complexed with Wild-Type Protease


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 Inhibitor, KC32 Complexed with Wild-Type Protease within 5.0Å range: probe atom residue distance (Å) B Occ A:F200 b:25.0 occ:1.00 F2 A:K54200 0.0 25.0 1.0 C46 A:K54200 1.3 24.0 1.0 F1 A:K54200 2.1 26.6 1.0 F3 A:K54200 2.2 27.3 1.0 C42 A:K54200 2.4 22.4 1.0 N24 A:K54200 2.9 19.8 1.0 C26 A:K54200 2.9 16.3 1.0 O27 A:K54200 2.9 14.9 1.0 C43 A:K54200 3.0 20.9 1.0 OD2 A:ASP30 3.3 22.4 1.0 C41 A:K54200 3.4 22.5 1.0 CB A:ASP29 3.6 11.7 1.0 CG A:ASP30 3.7 17.2 1.0 N A:ASP30 3.7 11.0 1.0 CB A:ASP30 3.8 13.4 1.0 O28 A:K54200 3.8 16.2 1.0 C25 A:K54200 4.0 17.6 1.0 N A:ASP29 4.0 10.3 1.0 O A:HOH142 4.1 22.5 1.0 C29 A:K54200 4.2 15.2 1.0 CG A:ASP29 4.2 12.9 1.0 CA A:ASP29 4.2 10.7 1.0 OD2 A:ASP29 4.3 12.5 1.0 C44 A:K54200 4.3 22.4 1.0 CA A:ASP30 4.4 11.9 1.0 C A:ASP29 4.4 11.1 1.0 OD1 A:ASP30 4.5 19.8 1.0 C40 A:K54200 4.6 21.3 1.0 C45 A:K54200 5.0 23.3 1.0 C A:ALA28 5.0 8.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Hiv-1 Protease Inhibitor, KC32 Complexed with Wild-Type Protease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Hiv-1 Protease Inhibitor, KC32 Complexed with Wild-Type Protease within 5.0Å range: probe atom residue distance (Å) B Occ A:F200 b:27.3 occ:1.00 F3 A:K54200 0.0 27.3 1.0 C46 A:K54200 1.3 24.0 1.0 F1 A:K54200 2.1 26.6 1.0 F2 A:K54200 2.2 25.0 1.0 C42 A:K54200 2.3 22.4 1.0 C41 A:K54200 2.7 22.5 1.0 OD2 A:ASP30 3.0 22.4 1.0 CG2 A:ILE47 3.5 16.1 1.0 C43 A:K54200 3.6 20.9 1.0 CB A:ILE47 3.7 13.9 1.0 O A:HOH157 3.7 25.9 1.0 CG A:ASP30 4.0 17.2 1.0 O A:HOH142 4.0 22.5 1.0 N24 A:K54200 4.0 19.8 1.0 C40 A:K54200 4.1 21.3 1.0 NZ A:LYS45 4.2 30.3 1.0 CB A:ASP30 4.4 13.4 1.0 CD1 A:ILE47 4.5 13.7 1.0 O A:HOH114 4.5 17.0 1.0 C26 A:K54200 4.7 16.3 1.0 CG1 A:ILE47 4.7 13.8 1.0 C44 A:K54200 4.7 22.4 1.0 CA A:ILE47 4.7 13.9 1.0 CD1 A:LEU76 4.8 13.2 1.0 O27 A:K54200 4.8 14.9 1.0 C45 A:K54200 4.9 23.3 1.0 OD1 A:ASP30 5.0 19.8 1.0 C25 A:K54200 5.0 17.6 1.0

A.Ali, G.S.Reddy, M.N.Nalam, S.G.Anjum, H.Cao, C.A.Schiffer, T.M.Rana. Structure-Based Design, Synthesis, and Structure-Activity Relationship Studies of Hiv-1 Protease Inhibitors Incorporating Phenyloxazolidinones. J.Med.Chem. V. 53 7699 2010.
ISSN: ISSN 0022-2623
PubMed: 20958050
DOI: 10.1021/JM1008743