Chlorine in PDB 3d20: Crystal Structure of Hiv-1 Mutant I54V and Inhibitor Darunavia

All present enzymatic activity of Crystal Structure of Hiv-1 Mutant I54V and Inhibitor Darunavia:
3.4.23.16;

The structure of Crystal Structure of Hiv-1 Mutant I54V and Inhibitor Darunavia, PDB code: 3d20 was solved by F.Liu, A.Y.Kovalesky, Y.Tie, A.K.Ghosh, R.W.Harrison, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.05
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.840, 86.110, 46.190, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 18

The structure of Crystal Structure of Hiv-1 Mutant I54V and Inhibitor Darunavia also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Mutant I54V and Inhibitor Darunavia (pdb code 3d20). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Hiv-1 Mutant I54V and Inhibitor Darunavia, PDB code: 3d20:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Mutant I54V and Inhibitor Darunavia


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 Mutant I54V and Inhibitor Darunavia within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl903 b:16.3 occ:1.00 O A:HOH1115 3.1 29.1 1.0 N A:THR74 3.2 11.6 1.0 OD1 A:ASN88 3.2 13.4 1.0 OG1 A:THR74 3.8 16.0 1.0 CA A:GLY73 3.8 12.4 1.0 CB A:ASN88 3.8 10.3 1.0 CB A:THR74 3.9 13.3 1.0 CG A:ASN88 4.0 10.8 1.0 C A:GLY73 4.0 11.1 1.0 CA A:THR74 4.1 11.2 1.0 O A:HOH1020 4.3 19.3 1.0 O A:ASN88 4.6 12.1 1.0 O A:THR74 4.8 11.7 1.0 CA A:ASN88 4.9 10.0 1.0 OD2 A:ASP30 4.9 19.4 0.4

Chlorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Mutant I54V and Inhibitor Darunavia


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 Mutant I54V and Inhibitor Darunavia within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl902 b:19.1 occ:1.00 NE1 B:TRP106 3.3 13.6 1.0 O A:HOH1012 3.3 14.7 1.0 CZ2 B:TRP106 3.8 13.4 1.0 CE2 B:TRP106 3.9 12.6 1.0 CG2 B:THR104 4.3 21.3 1.0 CD1 B:TRP106 4.4 12.8 1.0 CB B:THR104 4.9 15.7 1.0 O B:HOH1171 4.9 39.3 1.0

F.Liu, A.Y.Kovalevsky, Y.Tie, A.K.Ghosh, R.W.Harrison, I.T.Weber. Effect of Flap Mutations on Structure of Hiv-1 Protease and Inhibition By Saquinavir and Darunavir. J.Mol.Biol. V. 381 102 2008.
ISSN: ISSN 0022-2836
PubMed: 18597780
DOI: 10.1016/J.JMB.2008.05.062