Chlorine in PDB 3s54: Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Darunavir in Space Group P21212

All present enzymatic activity of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Darunavir in Space Group P21212:
3.4.23.16;

The structure of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Darunavir in Space Group P21212, PDB code: 3s54 was solved by Y.-F.Tie, Y.-F.Wang, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.42
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.595, 86.161, 46.204, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 20.8

The structure of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Darunavir in Space Group P21212 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Darunavir in Space Group P21212 (pdb code 3s54). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Darunavir in Space Group P21212, PDB code: 3s54:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Darunavir in Space Group P21212


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Darunavir in Space Group P21212 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl512 b:18.3 occ:1.00 O A:HOH1155 3.0 25.1 0.5 N A:THR74 3.2 14.3 1.0 ND2 A:ASN88 3.3 14.0 1.0 CA A:GLY73 3.8 13.5 1.0 OG1 A:THR74 3.8 17.3 1.0 CB A:ASN88 3.8 11.8 1.0 CB A:THR74 3.9 16.3 1.0 C A:GLY73 4.0 13.4 1.0 CG A:ASN88 4.1 12.8 1.0 CA A:THR74 4.2 12.7 1.0 O A:HOH1054 4.3 23.5 1.0 O A:ASN88 4.7 13.7 1.0 O A:THR74 4.8 15.6 1.0 OD2 A:ASP30 4.9 27.2 0.5 CA A:ASN88 4.9 12.2 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Darunavir in Space Group P21212


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Darunavir in Space Group P21212 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl511 b:20.0 occ:1.00 O B:HOH1001 3.3 20.1 1.0 O B:HOH1154 3.4 24.9 0.5 CB B:PRO44 3.9 19.1 1.0 CH2 B:TRP42 3.9 16.2 1.0 CZ3 B:TRP42 4.0 16.0 1.0 C2 B:GOL521 4.5 35.3 0.2 O2 B:GOL521 4.6 37.0 0.2 O B:HOH1163 4.6 24.9 1.0 NZ B:LYS55 4.6 58.5 1.0 C2 B:GOL521 4.6 35.5 0.2 O2 B:GOL521 4.7 37.8 0.2 O1 B:GOL521 4.7 39.9 0.2 CA B:PRO44 4.7 14.2 1.0 O1 B:GOL521 4.7 39.5 0.2 CD B:LYS55 4.9 47.2 1.0 CE B:LYS55 4.9 55.7 1.0 CG B:PRO44 5.0 17.0 1.0

Y.Tie, Y.F.Wang, P.I.Boross, T.Y.Chiu, A.K.Ghosh, J.Tozser, J.M.Louis, R.W.Harrison, I.T.Weber. Critical Differences in Hiv-1 and Hiv-2 Protease Specificity For Clinical Inhibitors. Protein Sci. V. 21 339 2012.
ISSN: ISSN 0961-8368
PubMed: 22238126
DOI: 10.1002/PRO.2019