Fluorine in PDB 4nju: Crystal Structure of Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease in Complex with Tipranavir

The structure of Crystal Structure of Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease in Complex with Tipranavir, PDB code: 4nju was solved by R.S.Yedidi, H.Garimella, J.D.Kaufman, D.Das, P.T.Wingfield, H.Mitsuya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.62 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.350, 57.540, 86.700, 90.00, 90.02, 90.00
R / Rfree (%)	18.4 / 22.1

The binding sites of Fluorine atom in the Crystal Structure of Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease in Complex with Tipranavir (pdb code 4nju). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease in Complex with Tipranavir, PDB code: 4nju:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease 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 Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease in Complex with Tipranavir within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:19.6 occ:1.00 F40 A:TPV500 0.0 19.6 1.0 C39 A:TPV500 1.3 20.5 1.0 F42 A:TPV500 2.1 22.6 1.0 F41 A:TPV500 2.1 20.6 1.0 C36 A:TPV500 2.3 19.9 1.0 C35 A:TPV500 3.1 16.1 1.0 C37 A:TPV500 3.2 21.2 1.0 CG2 B:THR82 3.6 14.5 1.0 C22 A:TPV500 3.6 14.2 1.0 CD2 B:LEU23 3.7 12.5 1.0 C21 A:TPV500 3.7 12.4 1.0 CG B:PRO81 3.9 19.8 1.0 CB B:PRO81 4.2 15.1 1.0 N34 A:TPV500 4.2 18.2 1.0 C38 A:TPV500 4.4 21.2 1.0 O A:GLY27 4.4 14.9 1.0 CB B:THR82 4.6 17.1 1.0 C33 A:TPV500 4.8 22.0 1.0 N B:THR82 5.0 13.4 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease 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 Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease in Complex with Tipranavir within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:20.6 occ:1.00 F41 A:TPV500 0.0 20.6 1.0 C39 A:TPV500 1.3 20.5 1.0 F40 A:TPV500 2.1 19.6 1.0 F42 A:TPV500 2.2 22.6 1.0 C36 A:TPV500 2.4 19.9 1.0 C35 A:TPV500 2.9 16.1 1.0 CZ B:ARG8 3.3 21.0 1.0 NE B:ARG8 3.3 14.9 1.0 CD2 B:LEU23 3.4 12.5 1.0 NH1 B:ARG8 3.5 19.0 1.0 C37 A:TPV500 3.6 21.2 1.0 CD B:ARG8 3.7 15.2 1.0 NH2 B:ARG8 3.8 19.4 1.0 O A:GLY27 4.0 14.9 1.0 CG2 B:THR82 4.1 14.5 1.0 N34 A:TPV500 4.2 18.2 1.0 CD1 B:LEU23 4.2 11.0 1.0 O A:HOH610 4.4 19.4 1.0 CG B:LEU23 4.4 10.4 1.0 O B:HOH194 4.5 27.3 1.0 OD1 A:ASP29 4.6 14.5 1.0 CG B:ARG8 4.6 13.1 1.0 C38 A:TPV500 4.8 21.2 1.0 CB B:LEU23 4.9 10.8 1.0 C33 A:TPV500 5.0 22.0 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease 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 Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease in Complex with Tipranavir within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:22.6 occ:1.00 F42 A:TPV500 0.0 22.6 1.0 C39 A:TPV500 1.3 20.5 1.0 F40 A:TPV500 2.1 19.6 1.0 F41 A:TPV500 2.2 20.6 1.0 C36 A:TPV500 2.3 19.9 1.0 C37 A:TPV500 2.7 21.2 1.0 NH1 B:ARG8 3.4 19.0 1.0 C35 A:TPV500 3.6 16.1 1.0 CZ B:ARG8 3.6 21.0 1.0 O B:HOH192 3.7 32.1 1.0 NH2 B:ARG8 3.7 19.4 1.0 CG2 B:THR82 3.9 14.5 1.0 CB B:PRO81 4.0 15.1 1.0 C38 A:TPV500 4.1 21.2 1.0 O B:HOH141 4.3 36.5 1.0 CB B:THR82 4.3 17.1 1.0 NE B:ARG8 4.4 14.9 1.0 CG B:PRO81 4.4 19.8 1.0 O B:HOH161 4.5 34.2 1.0 O B:PRO81 4.6 16.2 1.0 C B:PRO81 4.6 15.2 1.0 N34 A:TPV500 4.7 18.2 1.0 O B:HOH194 4.7 27.3 1.0 C33 A:TPV500 4.9 22.0 1.0 N B:THR82 4.9 13.4 1.0 CA B:PRO81 5.0 15.2 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease in Complex with Tipranavir


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease in Complex with Tipranavir within 5.0Å range: probe atom residue distance (Å) B Occ C:F500 b:19.8 occ:1.00 F40 C:TPV500 0.0 19.8 1.0 C39 C:TPV500 1.3 20.2 1.0 F42 C:TPV500 2.2 19.8 1.0 F41 C:TPV500 2.2 22.9 1.0 C36 C:TPV500 2.4 18.8 1.0 C35 C:TPV500 2.8 16.9 1.0 CZ D:ARG8 3.3 17.5 1.0 NE D:ARG8 3.3 14.5 1.0 CD2 D:LEU23 3.5 13.9 1.0 NH1 D:ARG8 3.5 18.4 1.0 C37 C:TPV500 3.6 22.9 1.0 CD D:ARG8 3.7 12.9 1.0 NH2 D:ARG8 3.7 19.9 1.0 O C:GLY27 4.1 15.2 1.0 CG2 D:THR82 4.1 14.1 1.0 N34 C:TPV500 4.1 16.1 1.0 CD1 D:LEU23 4.3 11.1 1.0 O C:HOH608 4.4 19.6 1.0 CG D:LEU23 4.4 11.7 1.0 OD1 C:ASP29 4.6 15.2 1.0 CG D:ARG8 4.6 10.9 1.0 C38 C:TPV500 4.7 20.3 1.0 C33 C:TPV500 4.9 19.5 1.0 CB D:LEU23 5.0 11.2 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease in Complex with Tipranavir


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease in Complex with Tipranavir within 5.0Å range: probe atom residue distance (Å) B Occ C:F500 b:22.9 occ:1.00 F41 C:TPV500 0.0 22.9 1.0 C39 C:TPV500 1.3 20.2 1.0 F42 C:TPV500 2.1 19.8 1.0 F40 C:TPV500 2.2 19.8 1.0 C36 C:TPV500 2.3 18.8 1.0 C37 C:TPV500 2.7 22.9 1.0 NH1 D:ARG8 3.5 18.4 1.0 C35 C:TPV500 3.6 16.9 1.0 CZ D:ARG8 3.6 17.5 1.0 NH2 D:ARG8 3.7 19.9 1.0 CG2 D:THR82 4.0 14.1 1.0 CB D:PRO81 4.0 15.9 1.0 C38 C:TPV500 4.1 20.3 1.0 O D:HOH134 4.3 32.5 1.0 CB D:THR82 4.3 19.2 1.0 O D:HOH153 4.3 29.4 1.0 CG D:PRO81 4.4 18.6 1.0 NE D:ARG8 4.4 14.5 1.0 O D:PRO81 4.5 16.1 1.0 C D:PRO81 4.6 16.4 1.0 N34 C:TPV500 4.7 16.1 1.0 C33 C:TPV500 4.9 19.5 1.0 N D:THR82 4.9 14.2 1.0 CA D:PRO81 5.0 15.4 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease in Complex with Tipranavir


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Multidrug-Resistant Clinical Isolate A02 Hiv-1 Protease in Complex with Tipranavir within 5.0Å range: probe atom residue distance (Å) B Occ C:F500 b:19.8 occ:1.00 F42 C:TPV500 0.0 19.8 1.0 C39 C:TPV500 1.3 20.2 1.0 F41 C:TPV500 2.1 22.9 1.0 F40 C:TPV500 2.2 19.8 1.0 C36 C:TPV500 2.2 18.8 1.0 C35 C:TPV500 3.1 16.9 1.0 C37 C:TPV500 3.1 22.9 1.0 C22 C:TPV500 3.6 14.4 1.0 CG2 D:THR82 3.6 14.1 1.0 CD2 D:LEU23 3.7 13.9 1.0 C21 C:TPV500 3.8 14.5 1.0 CG D:PRO81 3.9 18.6 1.0 CB D:PRO81 4.2 15.9 1.0 N34 C:TPV500 4.2 16.1 1.0 C38 C:TPV500 4.3 20.3 1.0 O C:GLY27 4.5 15.2 1.0 CB D:THR82 4.6 19.2 1.0 C33 C:TPV500 4.7 19.5 1.0 N D:THR82 4.9 14.2 1.0

R.S.Yedidi, H.Garimella, M.Aoki, H.Aoki-Ogata, D.V.Desai, S.B.Chang, D.A.Davis, W.S.Fyvie, J.D.Kaufman, D.W.Smith, D.Das, P.T.Wingfield, K.Maeda, A.K.Ghosh, H.Mitsuya. A Conserved Hydrogen-Bonding Network of P2 Bis-Tetrahydrofuran-Containing Hiv-1 Protease Inhibitors (Pis) with A Protease Active-Site Amino Acid Backbone Aids in Their Activity Against Pi-Resistant Hiv. Antimicrob.Agents Chemother. V. 58 3679 2014.
ISSN: ISSN 0066-4804
PubMed: 24752271
DOI: 10.1128/AAC.00107-14