Chlorine in PDB 3tkg: Crystal Structure of Hiv Model Protease Precursor/Saquinavir Complex

All present enzymatic activity of Crystal Structure of Hiv Model Protease Precursor/Saquinavir Complex:
3.4.23.16;

The structure of Crystal Structure of Hiv Model Protease Precursor/Saquinavir Complex, PDB code: 3tkg was solved by J.Agniswamy, J.Sayer, I.Weber, J.Louis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.36
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.074, 88.940, 60.168, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / 21.4

The binding sites of Chlorine atom in the Crystal Structure of Hiv Model Protease Precursor/Saquinavir Complex (pdb code 3tkg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Hiv Model Protease Precursor/Saquinavir Complex, PDB code: 3tkg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Hiv Model Protease Precursor/Saquinavir Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hiv Model Protease Precursor/Saquinavir Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:14.8 occ:0.80 N A:THR74 3.1 13.5 1.0 ND2 A:ASN88 3.3 12.7 1.0 OG1 A:THR74 3.7 19.0 1.0 O A:HOH267 3.7 79.1 0.5 CB A:THR74 3.7 14.9 1.0 CA A:GLY73 3.8 15.2 1.0 CB A:ASN88 3.8 11.3 1.0 C A:GLY73 4.0 13.5 1.0 CG A:ASN88 4.0 11.6 1.0 CA A:THR74 4.1 12.9 1.0 O A:HOH217 4.3 27.4 1.0 O A:THR74 4.7 13.0 1.0 O A:ASN88 4.7 13.0 1.0 CA A:ASN88 4.8 11.1 1.0 C A:THR74 4.9 12.0 1.0 C A:ASN88 5.0 10.8 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Hiv Model Protease Precursor/Saquinavir Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hiv Model Protease Precursor/Saquinavir Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl802 b:15.2 occ:0.80 O B:HOH910 3.0 19.0 1.0 N B:THR74 3.2 11.2 1.0 ND2 B:ASN88 3.2 11.3 1.0 CA B:GLY73 3.8 11.4 1.0 OG1 B:THR74 3.8 14.0 1.0 CB B:THR74 3.8 11.3 1.0 CB B:ASN88 3.8 11.3 1.0 C B:GLY73 3.9 10.1 1.0 CG B:ASN88 4.0 10.1 1.0 CA B:THR74 4.1 10.2 1.0 O B:HOH905 4.3 15.0 1.0 CD2 B:LEU89 4.4 15.9 1.0 NE2 B:GLN92 4.4 13.0 1.0 O B:ASN88 4.5 13.7 1.0 O B:THR74 4.7 11.7 1.0 C B:ASN88 4.8 11.2 1.0 CA B:ASN88 4.8 10.3 1.0 O B:HOH909 4.9 43.0 1.0 C B:THR74 4.9 9.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Hiv Model Protease Precursor/Saquinavir Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hiv Model Protease Precursor/Saquinavir Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl902 b:17.7 occ:0.80 N C:THR74 3.3 17.4 1.0 ND2 C:ASN88 3.3 16.5 1.0 CA C:GLY73 3.8 16.8 1.0 CB C:ASN88 3.8 13.1 1.0 CB C:THR74 3.9 19.9 1.0 OG1 C:THR74 3.9 28.4 1.0 CG C:ASN88 4.0 14.2 1.0 C C:GLY73 4.1 15.8 1.0 CA C:THR74 4.2 16.6 1.0 O C:THR74 4.6 16.3 1.0 O C:ASN88 4.8 13.0 1.0 O C:HOH1027 4.9 34.8 1.0 CA C:ASN88 4.9 10.9 1.0 C C:THR74 4.9 14.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Hiv Model Protease Precursor/Saquinavir Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Hiv Model Protease Precursor/Saquinavir Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl101 b:22.5 occ:0.70 N D:THR74 3.1 14.4 1.0 ND2 D:ASN88 3.1 12.6 1.0 CA D:GLY73 3.7 15.9 1.0 OG1 D:THR74 3.8 19.8 1.0 CB D:THR74 3.8 14.8 1.0 CB D:ASN88 3.8 12.5 1.0 C D:GLY73 3.9 14.2 1.0 CG D:ASN88 4.0 13.4 1.0 CA D:THR74 4.0 13.3 1.0 O D:HOH208 4.3 20.5 1.0 O D:ASN88 4.4 15.2 1.0 O D:THR74 4.6 13.1 1.0 CD2 D:LEU89 4.7 18.6 1.0 C D:ASN88 4.7 11.3 1.0 CA D:ASN88 4.7 10.4 1.0 C D:THR74 4.8 13.3 1.0 O D:HOH254 4.9 53.1 0.8

J.Agniswamy, J.M.Sayer, I.T.Weber, J.M.Louis. Terminal Interface Conformations Modulate Dimer Stability Prior to Amino Terminal Autoprocessing of Hiv-1 Protease. Biochemistry V. 51 1041 2012.
ISSN: ISSN 0006-2960
PubMed: 22242794
DOI: 10.1021/BI201809S