Chlorine in PDB 3ckt: Hiv-1 Protease in Complex with A Dimethylallyl Decorated Pyrrolidine Based Inhibitor (Orthorombic Space Group)

All present enzymatic activity of Hiv-1 Protease in Complex with A Dimethylallyl Decorated Pyrrolidine Based Inhibitor (Orthorombic Space Group):
3.4.23.16;

The structure of Hiv-1 Protease in Complex with A Dimethylallyl Decorated Pyrrolidine Based Inhibitor (Orthorombic Space Group), PDB code: 3ckt 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 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.018, 57.581, 61.365, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 23.9

The binding sites of Chlorine atom in the Hiv-1 Protease in Complex with A Dimethylallyl Decorated Pyrrolidine Based Inhibitor (Orthorombic Space Group) (pdb code 3ckt). 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 Dimethylallyl Decorated Pyrrolidine Based Inhibitor (Orthorombic Space Group), PDB code: 3ckt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Protease in Complex with A Dimethylallyl Decorated Pyrrolidine Based Inhibitor (Orthorombic Space Group)


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 Dimethylallyl Decorated Pyrrolidine Based Inhibitor (Orthorombic Space Group) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2602 b:21.0 occ:1.00 O A:HOH3114 3.2 39.4 1.0 N A:THR74 3.2 13.0 1.0 ND2 A:ASN88 3.4 12.7 1.0 CA A:GLY73 3.7 11.0 1.0 OG1 A:THR74 3.8 23.1 1.0 CB A:ASN88 3.8 11.9 1.0 CB A:THR74 3.9 24.6 1.0 C A:GLY73 4.0 12.6 1.0 CG A:ASN88 4.1 13.6 1.0 CA A:THR74 4.2 12.4 1.0 O A:HOH3023 4.2 18.6 1.0 OE1 A:GLN92 4.5 21.5 1.0 O A:ASN88 4.7 13.4 1.0 OD1 A:ASP30 4.8 27.4 1.0 O A:THR74 4.8 13.3 1.0 CA A:ASN88 4.9 11.9 1.0 O A:ILE72 4.9 13.3 1.0 N A:GLY73 5.0 8.2 1.0 C A:ASN88 5.0 16.2 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Protease in Complex with A Dimethylallyl Decorated Pyrrolidine Based Inhibitor (Orthorombic Space Group)


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 Dimethylallyl Decorated Pyrrolidine Based Inhibitor (Orthorombic Space Group) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2601 b:17.3 occ:1.00 O B:HOH3033 3.1 20.5 1.0 N B:THR74 3.2 12.2 1.0 ND2 B:ASN88 3.2 15.8 1.0 OG1 B:THR74 3.7 15.1 1.0 CB B:THR74 3.7 16.1 1.0 CA B:GLY73 3.8 11.5 1.0 CB B:ASN88 3.9 13.8 1.0 C B:GLY73 4.0 12.3 1.0 CA B:THR74 4.0 9.8 1.0 CG B:ASN88 4.0 15.5 1.0 O B:HOH3051 4.1 19.8 1.0 NE2 B:GLN92 4.5 17.4 1.0 O B:THR74 4.6 12.8 1.0 O B:ASN88 4.7 13.5 1.0 CD2 B:LEU89 4.7 10.3 1.0 O B:HOH3074 4.7 26.4 1.0 C B:THR74 4.9 11.4 1.0 CA B:ASN88 4.9 14.9 1.0 C B:ASN88 4.9 15.5 1.0

A.Blum, J.Bottcher, S.Dorr, A.Heine, G.Klebe, W.E.Diederich. Two Solutions For the Same Problem: Multiple Binding Modes of Pyrrolidine-Based Hiv-1 Protease Inhibitors J.Mol.Biol. V. 410 745 2011.
ISSN: ISSN 0022-2836
PubMed: 21762812
DOI: 10.1016/J.JMB.2011.04.052