Chlorine in PDB 3nu4: Crystal Structure of Hiv-1 Protease Mutant V32I with Antiviral Drug Amprenavir

All present enzymatic activity of Crystal Structure of Hiv-1 Protease Mutant V32I with Antiviral Drug Amprenavir:
3.4.23.16;

The structure of Crystal Structure of Hiv-1 Protease Mutant V32I with Antiviral Drug Amprenavir, PDB code: 3nu4 was solved by Y.-F.Wang, A.Y.Kovalevsky, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.20
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.769, 86.130, 46.284, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 20

The structure of Crystal Structure of Hiv-1 Protease Mutant V32I with Antiviral Drug Amprenavir also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Protease Mutant V32I with Antiviral Drug Amprenavir (pdb code 3nu4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Hiv-1 Protease Mutant V32I with Antiviral Drug Amprenavir, PDB code: 3nu4:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Hiv-1 Protease Mutant V32I with Antiviral Drug Amprenavir


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 Mutant V32I with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:19.1 occ:1.00 O A:HOH1188 3.1 23.9 0.5 N A:THR74 3.2 13.0 1.0 ND2 A:ASN88 3.2 13.7 1.0 OG1 A:THR74 3.7 18.6 1.0 CA A:GLY73 3.8 13.2 1.0 CB A:ASN88 3.8 11.8 1.0 CB A:THR74 3.8 15.3 1.0 C A:GLY73 4.0 13.1 1.0 CG A:ASN88 4.1 12.2 1.0 CA A:THR74 4.1 13.6 1.0 O A:HOH1035 4.2 23.6 1.0 O A:ASN88 4.6 13.0 1.0 O A:THR74 4.8 14.2 1.0 CA A:ASN88 4.9 11.3 1.0 OD1 A:ASP30 4.9 29.7 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Hiv-1 Protease Mutant V32I with Antiviral Drug Amprenavir


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 Mutant V32I with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:20.9 occ:1.00 NE1 B:TRP106 3.2 16.0 1.0 O A:HOH1036 3.3 18.2 1.0 CZ2 B:TRP106 3.8 15.2 1.0 CE2 B:TRP106 3.9 14.9 1.0 CG2 B:THR104 4.2 22.8 1.0 CD1 B:TRP106 4.4 14.7 1.0 CB B:THR104 4.8 16.0 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Hiv-1 Protease Mutant V32I with Antiviral Drug Amprenavir


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 Mutant V32I with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:23.8 occ:1.00 O B:HOH1057 2.7 31.4 1.0 ND2 B:ASN188 3.2 14.0 1.0 N B:THR174 3.2 13.6 1.0 OG1 B:THR174 3.7 17.4 1.0 CB B:THR174 3.8 14.8 1.0 CA B:GLY173 3.8 13.6 1.0 CB B:ASN188 3.9 13.2 1.0 C B:GLY173 4.0 12.5 1.0 CG B:ASN188 4.0 13.1 1.0 CA B:THR174 4.1 13.7 1.0 O B:HOH1030 4.2 18.0 1.0 NE2 B:GLN192 4.2 18.5 1.0 CD2 B:LEU189 4.4 17.6 1.0 O B:ASN188 4.6 19.0 1.0 O B:THR174 4.7 13.8 1.0 C B:ASN188 4.8 12.7 1.0 CA B:ASN188 4.8 12.2 1.0 C B:THR174 4.9 12.4 1.0

C.H.Shen, Y.F.Wang, A.Y.Kovalevsky, R.W.Harrison, I.T.Weber. Amprenavir Complexes with Hiv-1 Protease and Its Drug-Resistant Mutants Altering Hydrophobic Clusters. Febs J. V. 277 3699 2010.
ISSN: ISSN 1742-464X
PubMed: 20695887
DOI: 10.1111/J.1742-4658.2010.07771.X