Chlorine in PDB 3nu3: Wild Type Hiv-1 Protease with Antiviral Drug Amprenavir

All present enzymatic activity of Wild Type Hiv-1 Protease with Antiviral Drug Amprenavir:
3.4.23.16;

The structure of Wild Type Hiv-1 Protease with Antiviral Drug Amprenavir, PDB code: 3nu3 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 / 1.02
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.107, 85.971, 46.420, 90.00, 90.00, 90.00
R / Rfree (%)	12.3 / 14.2

The structure of Wild Type Hiv-1 Protease with Antiviral Drug Amprenavir also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Wild Type Hiv-1 Protease with Antiviral Drug Amprenavir (pdb code 3nu3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Wild Type Hiv-1 Protease with Antiviral Drug Amprenavir, PDB code: 3nu3:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Wild Type Hiv-1 Protease 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 Wild Type Hiv-1 Protease with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl512 b:14.3 occ:1.00 O A:HOH1150 3.1 17.7 0.7 N A:THR74 3.2 9.4 1.0 ND2 A:ASN88 3.2 9.2 1.0 OG1 A:THR74 3.7 14.6 1.0 CA A:GLY73 3.7 9.8 1.0 CB A:THR74 3.8 12.1 1.0 CB A:ASN88 3.8 7.8 1.0 C A:GLY73 4.0 9.4 1.0 CG A:ASN88 4.0 7.9 1.0 CA A:THR74 4.1 9.3 1.0 O A:HOH1102 4.1 20.7 1.0 O A:ASN88 4.6 8.7 1.0 O A:THR74 4.9 10.1 1.0 CA A:ASN88 4.9 7.0 1.0 OD1 A:ASP30 4.9 14.8 0.7 C A:ASN88 5.0 7.3 1.0 C A:THR74 5.0 9.0 1.0

Chlorine binding site 2 out of 3 in the Wild Type Hiv-1 Protease 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 Wild Type Hiv-1 Protease with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl511 b:15.0 occ:1.00 O A:HOH1277 3.1 19.8 0.2 NE1 B:TRP106 3.3 10.5 1.0 O A:HOH1010 3.3 11.0 1.0 CZ2 B:TRP106 3.8 10.3 1.0 CE2 B:TRP106 3.9 9.8 1.0 CG2 B:THR104 4.1 16.0 1.0 CD1 B:TRP106 4.5 10.6 1.0 O B:HOH1167 4.6 20.3 0.5 CB B:THR104 4.8 11.7 1.0

Chlorine binding site 3 out of 3 in the Wild Type Hiv-1 Protease 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 Wild Type Hiv-1 Protease with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl513 b:10.2 occ:0.50 O B:HOH1162 2.5 16.0 0.5 O B:HOH1163 3.2 19.2 0.5 ND2 B:ASN188 3.2 8.5 1.0 N B:THR174 3.2 8.2 1.0 O B:HOH1230 3.3 21.6 0.5 CA B:GLY173 3.8 8.9 1.0 OG1 B:THR174 3.8 11.8 1.0 CB B:ASN188 3.9 7.8 1.0 CB B:THR174 3.9 9.3 1.0 C B:GLY173 4.0 8.1 1.0 CG B:ASN188 4.0 7.9 1.0 NE2 B:GLN192 4.1 13.6 0.6 CA B:THR174 4.1 8.1 1.0 O B:HOH1018 4.2 13.6 1.0 O B:HOH1216 4.4 25.9 0.5 CD2 B:LEU189 4.4 12.4 1.0 O B:ASN188 4.6 13.0 1.0 O B:THR174 4.7 8.5 1.0 C B:ASN188 4.8 7.9 1.0 O B:HOH1164 4.8 18.1 0.5 NE2 B:GLN192 4.8 12.9 0.4 CA B:ASN188 4.8 7.6 1.0 C B:THR174 5.0 7.8 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