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

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

The structure of Hiv-1 Protease in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor, PDB code: 2pwr was solved by B.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 / 1.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	56.770, 84.800, 46.060, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 20.2

The binding sites of Chlorine atom in the Hiv-1 Protease in Complex with A Carbamoyl Decorated Pyrrolidine-Based Inhibitor (pdb code 2pwr). 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 Carbamoyl Decorated Pyrrolidine-Based Inhibitor, PDB code: 2pwr:
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 Carbamoyl 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 Carbamoyl Decorated Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:19.2 occ:1.00 O A:HOH730 3.0 21.3 1.0 N A:THR74 3.1 12.1 1.0 ND2 A:ASN88 3.2 13.7 1.0 OG1 A:THR74 3.5 13.8 1.0 CB A:THR74 3.7 10.9 1.0 CA A:GLY73 3.7 13.5 1.0 CB A:ASN88 3.8 9.0 1.0 C A:GLY73 3.9 11.7 1.0 CG A:ASN88 4.0 13.3 1.0 CA A:THR74 4.1 8.1 1.0 O A:HOH779 4.2 36.0 1.0 O A:HOH777 4.3 31.8 1.0 O A:ASN88 4.6 10.0 1.0 OD1 A:ASP30 4.7 14.4 1.0 CA A:ASN88 4.8 8.2 1.0 C A:ASN88 4.9 9.5 1.0 O A:THR74 5.0 10.4 1.0

Chlorine binding site 2 out of 3 in the Hiv-1 Protease in Complex with A Carbamoyl 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 Carbamoyl Decorated Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl701 b:15.4 occ:1.00 O B:HOH769 2.9 27.0 1.0 N B:THR74 3.2 8.1 1.0 ND2 B:ASN88 3.2 8.9 1.0 CA B:GLY73 3.7 10.6 1.0 OG1 B:THR74 3.8 11.2 1.0 CB B:THR74 3.9 8.1 1.0 CB B:ASN88 3.9 8.4 1.0 C B:GLY73 4.0 6.9 1.0 O B:HOH805 4.0 33.8 1.0 CG B:ASN88 4.1 8.8 1.0 CA B:THR74 4.1 7.7 1.0 OE1 B:GLN92 4.2 17.8 1.0 O B:HOH710 4.3 12.8 1.0 CD2 B:LEU89 4.5 11.7 1.0 O B:ASN88 4.7 9.5 1.0 O B:THR74 4.7 8.1 1.0 O B:HOH745 4.8 41.1 1.0 C B:ASN88 4.8 9.2 1.0 CA B:ASN88 4.8 7.8 1.0 C B:THR74 4.9 8.5 1.0 O B:HOH759 5.0 22.6 1.0

Chlorine binding site 3 out of 3 in the Hiv-1 Protease in Complex with A Carbamoyl Decorated 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 Carbamoyl Decorated Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl703 b:15.4 occ:1.00 CD B:LYS55 3.1 47.3 1.0 CE B:LYS55 3.4 57.6 1.0 NZ B:LYS55 3.4 56.9 1.0 CG B:LYS55 3.8 28.3 1.0 CH2 B:TRP42 3.9 9.5 1.0 CB B:PRO44 4.0 14.4 1.0 CZ3 B:TRP42 4.0 10.7 1.0 CA B:PRO44 4.8 12.3 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