Chlorine in PDB 3djk: Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-0255A

All present enzymatic activity of Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-0255A:
3.4.23.16;

The structure of Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-0255A, PDB code: 3djk was solved by 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 / 1.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.956, 86.411, 46.029, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 17.5

The structure of Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-0255A also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-0255A (pdb code 3djk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-0255A, PDB code: 3djk:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-0255A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-0255A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl511 b:12.7 occ:1.00 N A:THR74 3.2 9.1 1.0 ND2 A:ASN88 3.3 10.1 1.0 CA A:GLY73 3.8 9.6 1.0 CB A:ASN88 3.8 8.9 1.0 OG1 A:THR74 3.8 11.7 1.0 CB A:THR74 3.9 9.9 1.0 C A:GLY73 4.0 8.3 1.0 CG A:ASN88 4.0 9.2 1.0 CA A:THR74 4.1 8.8 1.0 O A:HOH1032 4.4 14.9 1.0 O A:ASN88 4.7 9.8 1.0 O A:THR74 4.8 9.2 1.0 CA A:ASN88 4.9 8.1 1.0 C A:THR74 5.0 8.5 1.0

Chlorine binding site 2 out of 3 in the Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-0255A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-0255A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl512 b:14.3 occ:1.00 O B:HOH1053 3.2 29.8 1.0 O A:HOH1012 3.3 11.6 1.0 NE1 B:TRP106 3.3 10.1 1.0 CZ2 B:TRP106 3.9 9.9 1.0 CE2 B:TRP106 3.9 9.1 1.0 CG2 B:THR104 4.2 15.0 1.0 CD1 B:TRP106 4.5 10.0 1.0 O B:HOH1163 4.7 19.8 0.5 CB B:THR104 4.9 11.3 1.0

Chlorine binding site 3 out of 3 in the Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-0255A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-0255A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl513 b:16.9 occ:1.00 O B:HOH1006 2.8 16.5 1.0 O B:HOH1171 3.1 17.2 0.5 N B:THR174 3.1 7.8 1.0 ND2 B:ASN188 3.2 9.1 1.0 OG1 B:THR174 3.7 12.0 1.0 CB B:THR174 3.7 9.4 1.0 CA B:GLY173 3.8 8.7 1.0 CB B:ASN188 3.8 9.0 1.0 C B:GLY173 3.9 7.8 1.0 CG B:ASN188 4.0 8.4 1.0 CA B:THR174 4.0 8.5 1.0 O B:HOH1023 4.1 14.3 1.0 NE2 B:GLN192 4.4 10.3 1.0 O B:ASN188 4.4 11.2 1.0 CD2 B:LEU189 4.5 12.2 1.0 O B:THR174 4.7 8.5 1.0 C B:ASN188 4.8 8.4 1.0 CA B:ASN188 4.8 7.9 1.0 C B:THR174 4.9 7.9 1.0

A.K.Ghosh, S.Gemma, A.Baldridge, Y.F.Wang, A.Y.Kovalevsky, Y.Koh, I.T.Weber, H.Mitsuya. Flexible Cyclic Ethers/Polyethers As Novel P2-Ligands For Hiv-1 Protease Inhibitors: Design, Synthesis, Biological Evaluation, and Protein-Ligand X-Ray Studies J.Med.Chem. V. 51 6021 2008.
ISSN: ISSN 0022-2623
PubMed: 18783203
DOI: 10.1021/JM8004543