Chlorine in PDB 2o4l: Crystal Structure of Hiv-1 Protease (Q7K, I50V) in Complex with Tipranavir

The structure of Crystal Structure of Hiv-1 Protease (Q7K, I50V) in Complex with Tipranavir, PDB code: 2o4l was solved by 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)	24.35 / 1.33
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.957, 86.411, 46.186, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 21.6

The structure of Crystal Structure of Hiv-1 Protease (Q7K, I50V) in Complex with Tipranavir also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Protease (Q7K, I50V) in Complex with Tipranavir (pdb code 2o4l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Hiv-1 Protease (Q7K, I50V) in Complex with Tipranavir, PDB code: 2o4l:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Protease (Q7K, I50V) in Complex with Tipranavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hiv-1 Protease (Q7K, I50V) in Complex with Tipranavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:16.0 occ:1.00 O A:HOH461 2.9 29.0 1.0 N A:THR74 3.2 12.0 1.0 ND2 A:ASN88 3.2 13.1 1.0 CA A:GLY73 3.7 12.1 1.0 CB A:ASN88 3.8 12.3 1.0 OG1 A:THR74 3.9 12.7 1.0 CB A:THR74 3.9 12.6 1.0 C A:GLY73 4.0 11.6 1.0 CG A:ASN88 4.0 13.0 1.0 CA A:THR74 4.1 12.2 1.0 O A:HOH422 4.3 15.5 1.0 O A:HOH572 4.5 36.9 1.0 O A:ASN88 4.6 12.0 1.0 O A:HOH526 4.6 32.8 1.0 O A:HOH470 4.6 26.7 1.0 O A:THR74 4.7 12.2 1.0 CA A:ASN88 4.8 11.2 1.0 O A:HOH429 4.9 14.9 1.0 C A:THR74 4.9 11.8 1.0 C A:ASN88 5.0 11.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Protease (Q7K, I50V) in Complex with Tipranavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hiv-1 Protease (Q7K, I50V) in Complex with Tipranavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:16.3 occ:1.00 O B:HOH413 2.9 14.3 1.0 O B:HOH490 3.0 26.0 1.0 O B:HOH530 3.1 35.3 1.0 N B:THR74 3.2 10.8 1.0 ND2 B:ASN88 3.2 11.6 1.0 CB B:THR74 3.8 10.9 1.0 OG1 B:THR74 3.8 12.3 1.0 CA B:GLY73 3.8 10.9 1.0 CB B:ASN88 3.8 11.0 1.0 O B:HOH582 4.0 50.3 1.0 C B:GLY73 4.0 10.9 1.0 CG B:ASN88 4.0 10.7 1.0 O B:HOH583 4.0 43.5 1.0 CA B:THR74 4.0 11.1 1.0 O B:HOH415 4.2 14.4 1.0 O B:HOH514 4.3 28.1 1.0 NE2 B:GLN92 4.4 11.3 1.0 O B:ASN88 4.5 10.8 1.0 CD2 B:LEU89 4.6 14.1 1.0 O B:THR74 4.7 11.3 1.0 O B:HOH480 4.8 23.8 1.0 C B:ASN88 4.8 10.1 1.0 CA B:ASN88 4.8 10.3 1.0 C B:THR74 4.9 11.3 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