Chlorine in PDB 2o4s: Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Lopinavir

The structure of Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Lopinavir, PDB code: 2o4s 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)	25.70 / 1.54
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	59.707, 85.417, 46.233, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 21.5

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Lopinavir (pdb code 2o4s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Lopinavir, PDB code: 2o4s:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Lopinavir


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) in Complex with Lopinavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:11.6 occ:1.00 O A:HOH463 3.0 21.9 1.0 N A:THR74 3.2 9.2 1.0 ND2 A:ASN88 3.2 8.1 1.0 OG1 A:THR74 3.8 10.4 1.0 CA A:GLY73 3.8 9.5 1.0 CB A:ASN88 3.8 6.9 1.0 CB A:THR74 3.8 8.8 1.0 C A:GLY73 4.0 9.3 1.0 CG A:ASN88 4.0 7.6 1.0 CA A:THR74 4.1 8.9 1.0 O A:HOH421 4.3 15.6 1.0 O A:ASN88 4.6 7.8 1.0 O A:HOH438 4.7 23.7 1.0 O A:THR74 4.8 9.3 1.0 CA A:ASN88 4.9 7.5 1.0 C A:THR74 5.0 8.9 1.0 C A:ASN88 5.0 7.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Lopinavir


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) in Complex with Lopinavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:14.8 occ:1.00 O B:HOH446 3.0 22.1 1.0 ND2 B:ASN88 3.1 8.1 1.0 N B:THR74 3.2 9.7 1.0 O B:HOH531 3.3 32.3 1.0 O B:HOH510 3.4 36.6 1.0 CA B:GLY73 3.7 8.5 1.0 CB B:ASN88 3.8 6.8 1.0 OG1 B:THR74 3.8 11.0 1.0 CB B:THR74 3.9 9.5 1.0 CG B:ASN88 3.9 8.2 1.0 C B:GLY73 4.0 9.9 1.0 CA B:THR74 4.1 10.2 1.0 O B:HOH423 4.2 13.6 1.0 OE1 B:GLN92 4.3 11.2 0.5 O B:HOH525 4.5 36.1 1.0 O B:THR74 4.6 8.9 1.0 O B:ASN88 4.6 9.5 1.0 CD2 B:LEU89 4.7 13.1 1.0 C B:ASN88 4.8 7.4 1.0 CA B:ASN88 4.8 7.0 1.0 C B:THR74 4.9 8.8 1.0 O B:HOH536 4.9 24.1 1.0 O B:HOH507 4.9 29.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Lopinavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Lopinavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:12.1 occ:1.00 O A:HOH415 3.2 9.4 1.0 NE1 B:TRP6 3.3 7.5 1.0 CZ2 B:TRP6 3.9 7.7 1.0 CE2 B:TRP6 3.9 7.2 1.0 CG2 B:THR4 4.3 10.3 1.0 CD1 B:TRP6 4.5 5.9 1.0 CB B:THR4 4.9 8.9 1.0 O A:HOH527 4.9 48.0 1.0 O A:HOH409 5.0 7.1 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Lopinavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Hiv-1 Protease (Q7K) in Complex with Lopinavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:22.3 occ:1.00 O B:HOH513 2.9 26.1 1.0 OG1 B:THR4 2.9 11.0 1.0 O B:HOH486 3.0 27.5 1.0 N B:TRP6 3.3 6.3 1.0 N B:LYS7 3.3 8.2 1.0 O B:THR4 3.4 9.9 1.0 C B:THR4 3.5 8.3 1.0 CB B:TRP6 3.6 6.3 1.0 CA B:TRP6 3.8 7.4 1.0 O B:HOH416 3.8 11.2 1.0 N B:LEU5 3.9 7.2 1.0 CD1 B:TRP6 3.9 5.9 1.0 CB B:THR4 3.9 8.9 1.0 C B:TRP6 4.0 8.1 1.0 C B:LEU5 4.1 6.8 1.0 CG B:TRP6 4.2 6.6 1.0 O B:HOH443 4.2 15.6 1.0 CA B:THR4 4.2 9.0 1.0 CA B:LEU5 4.3 7.5 1.0 CB B:LYS7 4.3 10.2 1.0 CA B:LYS7 4.3 9.2 1.0 CG B:LYS7 4.4 15.2 1.0 CE B:LYS7 4.4 24.8 1.0 O B:LYS7 4.5 7.8 1.0 O B:HOH439 4.6 18.4 1.0 N B:THR4 4.7 9.2 1.0 O B:HOH527 4.8 33.0 1.0 C B:LYS7 4.8 7.8 1.0 NZ B:LYS7 4.8 26.1 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