Fluorine in PDB 2o4p: Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Tipranavir

The structure of Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Tipranavir, PDB code: 2o4p was solved by L.W.Kang, A.A.Armstrong, S.Muzammil, A.Jakalian, P.R.Bonneau, V.Schmelmer, E.Freire, L.M.Amzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.51 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.611, 86.258, 45.888, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 23.3

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Tipranavir (pdb code 2o4p). 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 (Q7K) in Complex with Tipranavir, PDB code: 2o4p:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Tipranavir


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 (Q7K) in Complex with Tipranavir within 5.0Å range: probe atom residue distance (Å) B Occ A:F300 b:32.2 occ:1.00 F40 A:TPV300 0.0 32.2 1.0 C39 A:TPV300 1.3 30.6 1.0 F42 A:TPV300 2.2 32.2 1.0 F41 A:TPV300 2.2 33.5 1.0 C36 A:TPV300 2.4 29.8 1.0 C35 A:TPV300 3.0 28.4 1.0 NE B:ARG8 3.1 26.4 1.0 CZ B:ARG8 3.3 27.2 1.0 CD B:ARG8 3.4 26.0 1.0 CD2 B:LEU23 3.6 19.3 1.0 C37 A:TPV300 3.6 27.9 1.0 NH1 B:ARG8 3.8 27.8 1.0 NH2 B:ARG8 3.9 25.9 1.0 O A:GLY27 4.2 21.9 1.0 CG2 B:VAL82 4.2 24.1 1.0 CD1 B:LEU23 4.2 24.9 1.0 O A:HOH322 4.2 27.5 1.0 CG B:ARG8 4.3 22.4 1.0 N34 A:TPV300 4.3 25.9 1.0 CG1 B:VAL82 4.4 25.7 1.0 OD1 A:ASP29 4.5 23.2 1.0 CG B:LEU23 4.5 19.2 1.0 C38 A:TPV300 4.8 26.8 1.0 CB B:VAL82 4.9 24.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Tipranavir


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 (Q7K) in Complex with Tipranavir within 5.0Å range: probe atom residue distance (Å) B Occ A:F300 b:33.5 occ:1.00 F41 A:TPV300 0.0 33.5 1.0 C39 A:TPV300 1.3 30.6 1.0 F42 A:TPV300 2.1 32.2 1.0 F40 A:TPV300 2.2 32.2 1.0 C36 A:TPV300 2.3 29.8 1.0 C37 A:TPV300 2.7 27.9 1.0 CG1 B:VAL82 3.5 25.7 1.0 CZ B:ARG8 3.6 27.2 1.0 C35 A:TPV300 3.6 28.4 1.0 NH1 B:ARG8 3.6 27.8 1.0 NH2 B:ARG8 3.7 25.9 1.0 C38 A:TPV300 4.1 26.8 1.0 CG2 B:VAL82 4.1 24.1 1.0 NE B:ARG8 4.1 26.4 1.0 CB B:VAL82 4.5 24.1 1.0 CB B:PRO81 4.6 25.9 1.0 N34 A:TPV300 4.7 25.9 1.0 CD B:ARG8 4.8 26.0 1.0 O B:HOH312 4.9 45.2 1.0 C33 A:TPV300 4.9 28.0 1.0 CG B:PRO81 5.0 26.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Tipranavir


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 (Q7K) in Complex with Tipranavir within 5.0Å range: probe atom residue distance (Å) B Occ A:F300 b:32.2 occ:1.00 F42 A:TPV300 0.0 32.2 1.0 C39 A:TPV300 1.3 30.6 1.0 F41 A:TPV300 2.1 33.5 1.0 F40 A:TPV300 2.2 32.2 1.0 C36 A:TPV300 2.3 29.8 1.0 C35 A:TPV300 3.0 28.4 1.0 C37 A:TPV300 3.2 27.9 1.0 CG2 B:VAL82 3.3 24.1 1.0 CD2 B:LEU23 3.6 19.3 1.0 C22 A:TPV300 3.6 28.4 1.0 C21 A:TPV300 3.8 26.6 1.0 CG1 B:VAL82 4.1 25.7 1.0 N34 A:TPV300 4.3 25.9 1.0 CB B:VAL82 4.3 24.1 1.0 C38 A:TPV300 4.4 26.8 1.0 O A:GLY27 4.4 21.9 1.0 CG B:PRO81 4.4 26.1 1.0 CB B:PRO81 4.7 25.9 1.0 C33 A:TPV300 4.8 28.0 1.0 CG B:LEU23 5.0 19.2 1.0

S.Muzammil, A.A.Armstrong, L.W.Kang, A.Jakalian, P.R.Bonneau, V.Schmelmer, L.M.Amzel, E.Freire. Unique Thermodynamic Response of Tipranavir to Human Immunodeficiency Virus Type 1 Protease Drug Resistance Mutations. J.Virol. V. 81 5144 2007.
ISSN: ISSN 0022-538X
PubMed: 17360759
DOI: 10.1128/JVI.02706-06