Fluorine in PDB 1d4s: Hiv-1 Protease V82F/I84V Double Mutant/Tipranavir Complex

All present enzymatic activity of Hiv-1 Protease V82F/I84V Double Mutant/Tipranavir Complex:
3.4.23.16;

The structure of Hiv-1 Protease V82F/I84V Double Mutant/Tipranavir Complex, PDB code: 1d4s was solved by K.D.Watenpaugh, M.N.Janakiraman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.730, 86.680, 46.210, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / 29.4

The binding sites of Fluorine atom in the Hiv-1 Protease V82F/I84V Double Mutant/Tipranavir Complex (pdb code 1d4s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Hiv-1 Protease V82F/I84V Double Mutant/Tipranavir Complex, PDB code: 1d4s:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Hiv-1 Protease V82F/I84V Double Mutant/Tipranavir Complex


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 V82F/I84V Double Mutant/Tipranavir Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:96.7 occ:1.00 F40 A:TPV201 0.0 96.7 1.0 C39 A:TPV201 1.4 42.1 1.0 C36 A:TPV201 2.3 43.5 1.0 F42 A:TPV201 2.4 21.8 1.0 F41 A:TPV201 2.4 86.3 1.0 C35 A:TPV201 2.7 42.2 1.0 C22 A:TPV201 2.8 38.4 1.0 C21 A:TPV201 3.1 28.7 1.0 C37 A:TPV201 3.3 44.8 1.0 CD2 B:LEU23 3.4 26.0 1.0 O A:GLY27 3.5 16.9 1.0 N34 A:TPV201 3.9 41.3 1.0 CB B:PHE82 4.3 26.2 1.0 C38 A:TPV201 4.4 43.9 1.0 C20 A:TPV201 4.5 26.4 1.0 C33 A:TPV201 4.6 42.5 1.0 C A:GLY27 4.7 15.2 1.0 CG B:LEU23 4.9 23.4 1.0 C29 A:TPV201 5.0 29.6 1.0 CG B:PHE82 5.0 28.5 1.0

Fluorine binding site 2 out of 3 in the Hiv-1 Protease V82F/I84V Double Mutant/Tipranavir Complex


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 V82F/I84V Double Mutant/Tipranavir Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:86.3 occ:1.00 F41 A:TPV201 0.0 86.3 1.0 C39 A:TPV201 1.4 42.1 1.0 C36 A:TPV201 2.3 43.5 1.0 F42 A:TPV201 2.4 21.8 1.0 F40 A:TPV201 2.4 96.7 1.0 C35 A:TPV201 3.0 42.2 1.0 NE B:ARG8 3.1 22.0 1.0 CZ B:ARG8 3.1 24.0 1.0 NH1 B:ARG8 3.1 16.4 1.0 CD B:ARG8 3.2 17.3 1.0 C37 A:TPV201 3.5 44.8 1.0 CD2 B:LEU23 3.7 26.0 1.0 NH2 B:ARG8 3.9 28.5 1.0 O A:HOH211 4.0 25.5 1.0 O A:GLY27 4.0 16.9 1.0 OD2 A:ASP29 4.1 3.3 1.0 N34 A:TPV201 4.3 41.3 1.0 CD1 B:LEU23 4.4 27.6 1.0 C38 A:TPV201 4.7 43.9 1.0 CD2 B:PHE82 4.7 30.5 1.0 CG B:LEU23 4.7 23.4 1.0 CG B:ARG8 4.7 15.4 1.0 CG B:PHE82 4.8 28.5 1.0 OD1 A:ASP29 4.8 24.8 1.0 CG A:ASP29 4.8 9.4 1.0 CB B:PHE82 4.8 26.2 1.0 C33 A:TPV201 4.9 42.5 1.0

Fluorine binding site 3 out of 3 in the Hiv-1 Protease V82F/I84V Double Mutant/Tipranavir Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hiv-1 Protease V82F/I84V Double Mutant/Tipranavir Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:21.8 occ:1.00 F42 A:TPV201 0.0 21.8 1.0 C39 A:TPV201 1.4 42.1 1.0 C36 A:TPV201 2.3 43.5 1.0 F40 A:TPV201 2.4 96.7 1.0 F41 A:TPV201 2.4 86.3 1.0 C37 A:TPV201 2.6 44.8 1.0 C35 A:TPV201 3.6 42.2 1.0 CB B:PHE82 3.8 26.2 1.0 C38 A:TPV201 4.0 43.9 1.0 NH1 B:ARG8 4.1 16.4 1.0 CD2 B:PHE82 4.2 30.5 1.0 CZ B:ARG8 4.2 24.0 1.0 CG B:PHE82 4.3 28.5 1.0 NH2 B:ARG8 4.3 28.5 1.0 N34 A:TPV201 4.7 41.3 1.0 NE B:ARG8 4.7 22.0 1.0 C22 A:TPV201 4.8 38.4 1.0 C33 A:TPV201 4.8 42.5 1.0 O B:PRO81 4.8 28.4 1.0 C21 A:TPV201 4.9 28.7 1.0 CB B:PRO81 5.0 9.7 1.0

S.Thaisrivongs, H.I.Skulnick, S.R.Turner, J.W.Strohbach, R.A.Tommasi, P.D.Johnson, P.A.Aristoff, T.M.Judge, R.B.Gammill, J.K.Morris, K.R.Romines, R.A.Chrusciel, R.R.Hinshaw, K.T.Chong, W.G.Tarpley, S.M.Poppe, D.E.Slade, J.C.Lynn, M.M.Horng, P.K.Tomich, E.P.Seest, L.A.Dolak, W.J.Howe, G.M.Howard, K.D.Watenpaugh. Structure-Based Design of Hiv Protease Inhibitors: Sulfonamide-Containing 5,6-Dihydro-4-Hydroxy-2-Pyrones As Non-Peptidic Inhibitors. J.Med.Chem. V. 39 4349 1996.
ISSN: ISSN 0022-2623
PubMed: 8893827
DOI: 10.1021/JM960541S