Chlorine in PDB 3nu6: Crystal Structure of Hiv-1 Protease Mutant I54M with Antiviral Drug Amprenavir

All present enzymatic activity of Crystal Structure of Hiv-1 Protease Mutant I54M with Antiviral Drug Amprenavir:
3.4.23.16;

The structure of Crystal Structure of Hiv-1 Protease Mutant I54M with Antiviral Drug Amprenavir, PDB code: 3nu6 was solved by C.H.Shen, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.16
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.120, 85.910, 46.100, 90.00, 90.00, 90.00
R / Rfree (%)	15.2 / 18.8

The structure of Crystal Structure of Hiv-1 Protease Mutant I54M 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 I54M with Antiviral Drug Amprenavir (pdb code 3nu6). 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 I54M with Antiviral Drug Amprenavir, PDB code: 3nu6:
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 I54M 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 I54M with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:15.6 occ:1.00 O A:HOH1170 2.9 30.5 0.5 O A:HOH1158 3.1 35.6 1.0 N A:THR74 3.2 11.2 1.0 OD1 A:ASN88 3.2 14.5 1.0 OG1 A:THR74 3.6 17.4 1.0 CA A:GLY73 3.8 11.4 1.0 CB A:THR74 3.8 14.2 1.0 CB A:ASN88 3.8 10.0 1.0 CG A:ASN88 3.9 10.7 1.0 O A:HOH1219 3.9 48.9 1.0 C A:GLY73 4.0 11.2 1.0 CA A:THR74 4.1 11.4 1.0 O A:HOH1035 4.3 22.3 1.0 O A:ASN88 4.7 11.2 1.0 OD1 A:ASP30 4.8 29.5 1.0 O A:THR74 4.9 12.5 1.0 CA A:ASN88 4.9 9.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Hiv-1 Protease Mutant I54M 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 I54M with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl500 b:15.1 occ:1.00 O B:HOH1031 3.2 27.2 1.0 O A:HOH1154 3.3 12.9 1.0 NE1 B:TRP6 3.3 11.4 1.0 O B:HOH1127 3.3 38.9 1.0 CZ2 B:TRP6 3.9 11.2 1.0 CE2 B:TRP6 3.9 10.4 1.0 CG2 B:THR4 4.3 17.2 1.0 CD1 B:TRP6 4.4 11.2 1.0 CB B:THR4 4.8 13.4 1.0 O B:HOH1134 4.9 39.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Hiv-1 Protease Mutant I54M 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 I54M with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:19.3 occ:1.00 O B:HOH1044 2.9 18.4 1.0 N B:THR74 3.2 10.1 1.0 OD1 B:ASN88 3.2 14.2 1.0 OG1 B:THR74 3.7 14.2 1.0 CA B:GLY73 3.8 9.9 1.0 CB B:THR74 3.8 10.7 1.0 CB B:ASN88 3.8 10.9 1.0 CG B:ASN88 3.9 10.5 1.0 C B:GLY73 4.0 9.4 1.0 O B:HOH1186 4.0 46.2 1.0 CA B:THR74 4.1 10.0 1.0 O B:HOH1011 4.1 16.2 1.0 NE2 B:GLN92 4.3 12.2 1.0 O B:ASN88 4.5 12.8 1.0 CD2 B:LEU89 4.6 15.2 1.0 O B:THR74 4.7 10.6 1.0 C B:ASN88 4.8 10.2 1.0 CA B:ASN88 4.8 10.0 1.0 C B:THR74 4.9 9.3 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