Chlorine in PDB 2qnn: Hiv-1 Protease in Complex with A Multiple Decorated Pyrrolidine-Based Inhibitor

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

The structure of Hiv-1 Protease in Complex with A Multiple Decorated Pyrrolidine-Based Inhibitor, PDB code: 2qnn 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 / 1.48
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.384, 86.179, 46.290, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 19.3

The structure of Hiv-1 Protease in Complex with A Multiple Decorated Pyrrolidine-Based Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

12 atoms

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

Chlorine binding site 1 out of 2 in the Hiv-1 Protease in Complex with A Multiple Decorated 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 Multiple Decorated Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2701 b:16.3 occ:1.00 NE1 B:TRP6 3.2 11.0 1.0 O A:HOH3006 3.3 11.5 1.0 CZ2 B:TRP6 3.8 10.0 1.0 CE2 B:TRP6 3.9 9.7 1.0 CG2 B:THR4 4.3 14.8 1.0 CD1 B:TRP6 4.4 11.1 1.0 CB B:THR4 4.9 14.3 1.0 O A:HOH3002 5.0 11.7 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Protease in Complex with A Multiple Decorated 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 Multiple Decorated Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2702 b:20.4 occ:1.00 O B:HOH3061 2.7 20.8 1.0 ND2 B:ASN88 3.2 8.8 1.0 N B:THR74 3.2 9.1 1.0 CA B:GLY73 3.7 11.7 1.0 CB B:THR74 3.8 10.1 1.0 CB B:ASN88 3.8 10.2 1.0 OG1 B:THR74 3.8 12.7 1.0 C B:GLY73 4.0 10.8 1.0 CG B:ASN88 4.0 9.3 1.0 CA B:THR74 4.1 9.7 1.0 OE1 B:GLN92 4.3 14.4 1.0 O B:HOH3121 4.3 32.9 1.0 O B:HOH3021 4.4 14.2 1.0 O B:ASN88 4.5 14.1 1.0 O B:THR74 4.6 9.8 1.0 CD2 B:LEU89 4.6 13.3 1.0 C B:ASN88 4.8 11.2 1.0 CA B:ASN88 4.8 7.8 1.0 C B:THR74 4.9 9.0 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