Chlorine in PDB 3d1z: Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Darunavir

All present enzymatic activity of Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Darunavir:
3.4.23.16;

The structure of Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Darunavir, PDB code: 3d1z 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 / 1.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.260, 85.910, 46.051, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 21.5

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Darunavir (pdb code 3d1z). 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 Mutant I54M and Inhibitor Darunavir, PDB code: 3d1z:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Darunavir


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 I54M and Inhibitor Darunavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:18.4 occ:1.00 O A:HOH1145 3.0 25.2 0.5 N A:THR74 3.2 14.1 1.0 OD1 A:ASN88 3.3 16.6 1.0 OG1 A:THR74 3.7 19.0 1.0 CA A:GLY73 3.7 14.3 1.0 CB A:ASN88 3.8 12.9 1.0 CB A:THR74 3.8 15.6 1.0 CG A:ASN88 3.9 12.9 1.0 C A:GLY73 4.0 13.7 1.0 CA A:THR74 4.2 13.1 1.0 O A:HOH1031 4.3 22.6 1.0 O A:ASN88 4.6 12.9 1.0 OD1 A:ASP30 4.9 31.8 1.0 O A:THR74 4.9 14.3 1.0 CA A:ASN88 4.9 11.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Darunavir


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 I54M and Inhibitor Darunavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:17.4 occ:1.00 O A:HOH1011 3.3 15.5 1.0 NE1 B:TRP6 3.3 13.4 1.0 CZ2 B:TRP6 3.8 13.9 1.0 CE2 B:TRP6 3.9 12.0 1.0 CG2 B:THR4 4.3 20.1 1.0 CD1 B:TRP6 4.5 13.2 1.0 O B:HOH1101 4.8 33.4 1.0 CB B:THR4 4.8 14.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Hiv-1 Mutant I54M and Inhibitor Darunavir


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 Mutant I54M and Inhibitor Darunavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:23.0 occ:1.00 O B:HOH1035 2.9 22.6 1.0 N B:THR74 3.1 13.2 1.0 OD1 B:ASN88 3.2 16.6 1.0 OG1 B:THR74 3.7 17.4 1.0 CA B:GLY73 3.8 13.8 1.0 CB B:THR74 3.8 13.9 1.0 CB B:ASN88 3.9 14.0 1.0 CG B:ASN88 3.9 13.3 1.0 C B:GLY73 3.9 12.1 1.0 CA B:THR74 4.1 12.7 1.0 O B:HOH1022 4.1 19.4 1.0 O B:HOH1173 4.4 28.4 0.5 NE2 B:GLN92 4.4 15.6 1.0 O B:ASN88 4.5 15.9 1.0 CD2 B:LEU89 4.5 18.7 1.0 O B:THR74 4.7 14.0 1.0 C B:ASN88 4.8 13.7 1.0 CA B:ASN88 4.8 12.8 1.0 C B:THR74 4.9 12.8 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