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

Enzymatic activity of 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;

Protein crystallography data

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

Chlorine Binding Sites:

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 3ckt

Go back to Chlorine Binding Sites List in 3ckt
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 3ckt

Go back to Chlorine Binding Sites List in 3ckt
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

Reference:

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
Page generated: Fri Jul 11 04:05:23 2025

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