Chlorine in PDB 3bgc: Hiv-1 Protease in Complex with A Benzyl Decorated Oligoamine

All present enzymatic activity of Hiv-1 Protease in Complex with A Benzyl Decorated Oligoamine:
3.4.23.16;

The structure of Hiv-1 Protease in Complex with A Benzyl Decorated Oligoamine, PDB code: 3bgc was solved by J.Boettcher, A.Blum, B.Sammet, 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)	25.00 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.430, 85.724, 46.540, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 23

The binding sites of Chlorine atom in the Hiv-1 Protease in Complex with A Benzyl Decorated Oligoamine (pdb code 3bgc). 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 Benzyl Decorated Oligoamine, PDB code: 3bgc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Protease in Complex with A Benzyl Decorated Oligoamine


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 Benzyl Decorated Oligoamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2601 b:26.0 occ:1.00 CB B:PRO44 3.9 20.3 1.0 CH2 B:TRP42 4.2 25.3 1.0 CZ3 B:TRP42 4.3 26.8 1.0 CA B:PRO44 4.8 21.5 1.0 CG B:PRO44 4.9 21.6 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Protease in Complex with A Benzyl Decorated Oligoamine


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 Benzyl Decorated Oligoamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2602 b:24.3 occ:1.00 O B:HOH3015 2.9 28.9 1.0 ND2 B:ASN88 3.1 18.3 1.0 N B:THR74 3.2 16.8 1.0 CA B:GLY73 3.8 17.8 1.0 CB B:THR74 3.9 16.5 1.0 CB B:ASN88 3.9 18.6 1.0 OG1 B:THR74 4.0 21.9 1.0 C B:GLY73 4.0 18.2 1.0 CG B:ASN88 4.0 16.6 1.0 CA B:THR74 4.1 18.5 1.0 O B:HOH3011 4.4 22.0 1.0 OE1 B:GLN92 4.4 24.7 1.0 O B:ASN88 4.5 24.9 1.0 CD2 B:LEU89 4.5 19.6 1.0 O B:THR74 4.6 16.3 1.0 C B:ASN88 4.7 19.9 1.0 CA B:ASN88 4.8 16.3 1.0 O B:HOH3146 4.9 38.6 1.0 C B:THR74 4.9 19.0 1.0

A.Blum, B.Sammet, T.Luksch, A.Heine, G.Klebe, W.E.Diederich. Achiral Oligoamines As Versatile Tool For the Development of Aspartic Protease Inhibitors Bioorg.Med.Chem. V. 16 8574 2008.
ISSN: ISSN 0968-0896
PubMed: 18760609
DOI: 10.1016/J.BMC.2008.08.012