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

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

The structure of Hiv-1 Protease in Complex with A Amino Decorated Pyrrolidine-Based Inhibitor, PDB code: 2pwc 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 / 1.78
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.280, 85.780, 46.450, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 21

The binding sites of Chlorine atom in the Hiv-1 Protease in Complex with A Amino Decorated Pyrrolidine-Based Inhibitor (pdb code 2pwc). 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 Amino Decorated Pyrrolidine-Based Inhibitor, PDB code: 2pwc:
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 Amino 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 Amino Decorated Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:16.9 occ:1.00 O A:HOH746 3.2 37.8 1.0 ND2 A:ASN88 3.3 13.3 1.0 N A:THR74 3.3 13.7 1.0 OG1 A:THR74 3.6 13.3 1.0 CB A:THR74 3.8 11.8 1.0 CA A:GLY73 3.8 12.0 1.0 CB A:ASN88 3.9 11.5 1.0 CG A:ASN88 4.1 15.2 1.0 O A:HOH725 4.1 22.1 1.0 C A:GLY73 4.1 14.0 1.0 CA A:THR74 4.1 9.5 1.0 O A:ASN88 4.6 11.7 1.0 O A:HOH731 4.6 23.3 1.0 CA A:ASN88 4.9 8.3 1.0 O A:THR74 5.0 12.5 1.0 C A:ASN88 5.0 10.7 1.0

Chlorine binding site 2 out of 3 in the Hiv-1 Protease in Complex with A Amino 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 Amino Decorated Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl701 b:17.1 occ:1.00 NE1 B:TRP6 3.2 11.1 1.0 O A:HOH706 3.3 10.5 1.0 CZ2 B:TRP6 3.8 12.7 1.0 CE2 B:TRP6 3.9 11.2 1.0 CG2 B:THR4 4.3 16.7 1.0 CD1 B:TRP6 4.4 13.7 1.0 CB B:THR4 4.8 15.9 1.0 O A:HOH703 5.0 11.3 1.0

Chlorine binding site 3 out of 3 in the Hiv-1 Protease in Complex with A Amino 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 Amino Decorated Pyrrolidine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl703 b:19.7 occ:1.00 O B:HOH732 2.8 18.4 1.0 O B:HOH770 3.0 30.0 1.0 ND2 B:ASN88 3.2 13.0 1.0 N B:THR74 3.2 12.5 1.0 CA B:GLY73 3.8 11.8 1.0 OG1 B:THR74 3.8 13.8 1.0 CB B:THR74 3.9 7.3 1.0 CB B:ASN88 3.9 8.3 1.0 C B:GLY73 4.0 14.9 1.0 CG B:ASN88 4.1 11.0 1.0 CA B:THR74 4.2 9.8 1.0 O B:HOH714 4.2 14.5 1.0 OE1 B:GLN92 4.3 14.5 1.0 O B:ASN88 4.6 15.4 1.0 CD2 B:LEU89 4.6 11.0 1.0 O B:THR74 4.8 11.0 1.0 C B:ASN88 4.9 13.0 1.0 CA B:ASN88 4.9 9.7 1.0 O B:HOH775 5.0 41.3 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