Chlorine in PDB 2pqz: Hiv-1 Protease in Complex with A Pyrrolidine-Based Inhibitor

All present enzymatic activity of Hiv-1 Protease in Complex with A Pyrrolidine-Based Inhibitor:
3.4.23.16;

The structure of Hiv-1 Protease in Complex with A Pyrrolidine-Based Inhibitor, PDB code: 2pqz was solved by J.Boettcher, A.Blum, A.Heine, W.E.Diederich, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.55
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.530, 86.000, 46.720, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 20.1

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

Chlorine binding site 1 out of 3 in the Hiv-1 Protease in Complex with A Pyrrolidine-Based Inhibitor


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 in Complex with A Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2602 b:16.4 occ:1.00 O A:HOH2660 3.0 35.4 1.0 N A:THR74 3.2 10.9 1.0 CG2 A:THR74 3.3 15.8 0.4 ND2 A:ASN88 3.3 15.6 1.0 OG1 A:THR74 3.3 32.1 0.4 OG1 A:THR74 3.6 9.4 0.6 CB A:THR74 3.8 10.3 0.6 CB A:THR74 3.8 12.0 0.4 CA A:GLY73 3.8 11.5 1.0 CB A:ASN88 3.8 8.1 1.0 C A:GLY73 4.0 11.5 1.0 CG A:ASN88 4.1 12.5 1.0 O A:HOH2612 4.1 17.9 1.0 CA A:THR74 4.1 11.1 1.0 O A:ASN88 4.6 9.3 1.0 O A:HOH2651 4.7 27.6 1.0 O A:THR74 4.9 9.8 1.0 CA A:ASN88 4.9 8.0 1.0 O A:HOH2684 5.0 35.9 1.0 C A:ASN88 5.0 9.7 1.0

Chlorine binding site 2 out of 3 in the Hiv-1 Protease in Complex with A Pyrrolidine-Based Inhibitor


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 in Complex with A Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2601 b:16.0 occ:1.00 NE1 B:TRP6 3.2 10.5 1.0 O A:HOH2605 3.3 11.0 1.0 CZ2 B:TRP6 3.8 9.4 1.0 CE2 B:TRP6 3.9 8.1 1.0 CG2 B:THR4 4.3 11.7 1.0 CD1 B:TRP6 4.4 10.1 1.0 CB B:THR4 4.8 12.8 1.0 O B:HOH2683 4.9 29.6 1.0 O A:HOH2604 5.0 11.5 1.0

Chlorine binding site 3 out of 3 in the Hiv-1 Protease in Complex with A Pyrrolidine-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hiv-1 Protease in Complex with A Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2603 b:19.0 occ:1.00 O B:HOH2639 2.8 20.3 1.0 O B:HOH2696 3.2 30.8 1.0 N B:THR74 3.2 8.3 1.0 ND2 B:ASN88 3.2 10.0 1.0 CA B:GLY73 3.7 10.0 1.0 OG1 B:THR74 3.8 13.2 1.0 CB B:THR74 3.8 9.1 1.0 CB B:ASN88 3.9 8.9 1.0 C B:GLY73 4.0 11.0 1.0 CG B:ASN88 4.1 9.5 1.0 CA B:THR74 4.1 6.6 1.0 O B:HOH2607 4.2 12.7 1.0 NE2 B:GLN92 4.3 12.6 1.0 O B:HOH2685 4.4 48.2 1.0 O B:HOH2693 4.5 44.8 1.0 O B:ASN88 4.5 13.5 1.0 CD2 B:LEU89 4.6 10.6 1.0 O B:THR74 4.7 7.7 1.0 C B:ASN88 4.8 10.7 1.0 CA B:ASN88 4.9 7.5 1.0 C B:THR74 4.9 9.9 1.0

A.Blum, J.Bottcher, A.Heine, G.Klebe, W.E.Diederich. Structure-Guided Design of C2-Symmetric Hiv-1 Protease Inhibitors Based on A Pyrrolidine Scaffold. J.Med.Chem. V. 51 2078 2008.
ISSN: ISSN 0022-2623
PubMed: 18348517
DOI: 10.1021/JM701142S