Chlorine in PDB 3jvy: Hiv-1 Protease Mutant G86A with Darunavir

All present enzymatic activity of Hiv-1 Protease Mutant G86A with Darunavir:
3.4.23.16;

The structure of Hiv-1 Protease Mutant G86A with Darunavir, PDB code: 3jvy was solved by Y.Tie, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.328, 86.433, 46.204, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 25.6

The structure of Hiv-1 Protease Mutant G86A with Darunavir also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Hiv-1 Protease Mutant G86A with Darunavir (pdb code 3jvy). 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 Mutant G86A with Darunavir, PDB code: 3jvy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Protease Mutant G86A with Darunavir


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 Mutant G86A with Darunavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:21.7 occ:1.00 O A:HOH1108 3.0 28.2 0.5 ND2 A:ASN88 3.2 14.9 1.0 N A:THR74 3.2 16.2 1.0 OG1 A:THR74 3.8 22.3 1.0 CA A:GLY73 3.8 16.0 1.0 CB A:ASN88 3.9 13.9 1.0 CB A:THR74 3.9 19.5 1.0 C A:GLY73 4.0 16.4 1.0 CG A:ASN88 4.0 15.0 1.0 CA A:THR74 4.1 16.6 1.0 O A:HOH1049 4.2 28.0 1.0 O A:ASN88 4.7 15.9 1.0 O A:THR74 4.8 18.9 1.0 CA A:ASN88 4.9 13.4 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Protease Mutant G86A with Darunavir


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 Mutant G86A with Darunavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:23.8 occ:1.00 NZ B:LYS155 3.1 23.4 0.5 O B:HOH1095 3.2 12.7 0.5 CE B:LYS155 3.5 20.7 0.5 CD B:LYS155 3.7 32.7 0.5 CE B:LYS155 3.8 35.1 0.5 CH2 B:TRP142 3.9 18.1 1.0 CB B:PRO144 4.0 18.9 1.0 CZ3 B:TRP142 4.0 17.3 1.0 CG B:LYS155 4.1 25.9 0.5 CD B:LYS155 4.1 23.4 0.5 NZ B:LYS155 4.6 12.8 0.5 CA B:PRO144 4.8 15.8 1.0

R.Ishima, Q.Gong, Y.Tie, I.T.Weber, J.M.Louis. Highly Conserved Glycine 86 and Arginine 87 Residues Contribute Differently to the Structure and Activity of the Mature Hiv-1 Protease Proteins V. 78 1015 2009.
ISSN: ISSN 0887-3585
PubMed: 19899162
DOI: 10.1002/PROT.22625