Chlorine in PDB 3bgb: Hiv-1 Protease in Complex with A Isobutyl Decorated Oligoamine

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

The structure of Hiv-1 Protease in Complex with A Isobutyl Decorated Oligoamine, PDB code: 3bgb 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 / 1.90
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.962, 85.877, 46.498, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 23.9

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

Chlorine binding site 1 out of 2 in the Hiv-1 Protease in Complex with A Isobutyl 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 Isobutyl Decorated Oligoamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2601 b:28.9 occ:1.00 CB B:PRO44 3.8 26.3 1.0 CH2 B:TRP42 4.1 30.2 1.0 CZ3 B:TRP42 4.2 26.8 1.0 CA B:PRO44 4.8 24.5 1.0 CG B:PRO44 4.8 30.3 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Protease in Complex with A Isobutyl 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 Isobutyl Decorated Oligoamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2602 b:32.2 occ:1.00 O B:HOH3053 2.9 36.9 1.0 ND2 B:ASN88 3.1 20.4 1.0 N B:THR74 3.1 18.6 1.0 CA B:GLY73 3.7 19.9 1.0 CB B:ASN88 3.8 25.9 1.0 CB B:THR74 3.9 25.5 1.0 C B:GLY73 3.9 21.1 1.0 OG1 B:THR74 3.9 24.6 1.0 CG B:ASN88 4.0 18.3 1.0 CA B:THR74 4.1 23.9 1.0 O B:HOH3012 4.3 24.1 1.0 O B:ASN88 4.5 28.4 1.0 OE1 B:GLN92 4.5 30.2 1.0 CD2 B:LEU89 4.6 20.4 1.0 O B:THR74 4.7 20.0 1.0 C B:ASN88 4.8 24.0 1.0 CA B:ASN88 4.8 21.8 1.0 C B:THR74 4.9 23.3 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