Chlorine in PDB 3ttp: Structure of Multiresistant Hiv-1 Protease in Complex with Darunavir

All present enzymatic activity of Structure of Multiresistant Hiv-1 Protease in Complex with Darunavir:
3.4.23.16;

The structure of Structure of Multiresistant Hiv-1 Protease in Complex with Darunavir, PDB code: 3ttp was solved by K.G.Saskova, J.Brynda, M.Kozisek, J.Konvalinka, P.Rezacova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.70 / 2.23
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	61.660, 61.660, 83.070, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 26.5

The binding sites of Chlorine atom in the Structure of Multiresistant Hiv-1 Protease in Complex with Darunavir (pdb code 3ttp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Multiresistant Hiv-1 Protease in Complex with Darunavir, PDB code: 3ttp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Multiresistant Hiv-1 Protease in Complex with Darunavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Multiresistant Hiv-1 Protease in Complex with Darunavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:71.9 occ:1.00 CA A:SER73 3.7 47.5 1.0 CD A:PRO74 3.8 45.4 1.0 O A:THR72 3.8 53.8 1.0 N A:SER73 3.8 50.1 1.0 C A:THR72 3.8 53.1 1.0 CA A:GLN61 3.9 51.6 1.0 C A:SER73 4.1 45.5 1.0 N A:GLN61 4.1 48.8 1.0 CB A:THR72 4.2 59.4 1.0 N A:PRO74 4.2 44.3 1.0 CG A:GLN61 4.5 58.8 1.0 OG1 A:THR72 4.5 63.0 1.0 CB A:GLN61 4.5 54.0 1.0 CA A:THR72 4.7 55.9 1.0 O A:SER73 4.8 44.4 1.0

Chlorine binding site 2 out of 2 in the Structure of Multiresistant Hiv-1 Protease in Complex with Darunavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Multiresistant Hiv-1 Protease in Complex with Darunavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl100 b:77.2 occ:1.00 CA B:SER73 3.6 49.4 1.0 CD B:PRO74 3.7 48.1 1.0 N B:SER73 3.7 52.6 1.0 C B:THR72 3.9 55.4 1.0 O B:THR72 4.0 55.9 1.0 C B:SER73 4.0 47.8 1.0 N B:PRO74 4.1 46.6 1.0 CA B:GLN61 4.1 50.9 1.0 N B:GLN61 4.2 48.8 1.0 CB B:THR72 4.3 62.2 1.0 OG1 B:THR72 4.3 66.3 1.0 CG B:GLN61 4.7 57.8 1.0 O B:SER73 4.7 47.1 1.0 CA B:THR72 4.8 58.4 1.0 CB B:GLN61 4.8 53.1 1.0 CB B:SER73 5.0 47.2 1.0

M.Kozisek, M.Lepsik, K.Grantz Saskova, J.Brynda, J.Konvalinka, P.Rezacova. Thermodynamic and Structural Analysis of Hiv Protease Resistance to Darunavir - Analysis of Heavily Mutated Patient-Derived Hiv-1 Proteases. Febs J. V. 281 1834 2014.
ISSN: ISSN 1742-464X
PubMed: 24785545
DOI: 10.1111/FEBS.12743