Chlorine in PDB 3tkw: Crystal Structure of Hiv Protease Model Precursor/Darunavir Complex

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

The structure of Crystal Structure of Hiv Protease Model Precursor/Darunavir Complex, PDB code: 3tkw 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 / 1.55
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	59.317, 86.223, 45.951, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 23.1

The structure of Crystal Structure of Hiv Protease Model Precursor/Darunavir Complex also contains other interesting chemical elements:

Sodium

(Na)

1 atom

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

Chlorine binding site 1 out of 3 in the Crystal Structure of Hiv Protease Model Precursor/Darunavir 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 Protease Model Precursor/Darunavir Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:24.1 occ:0.70 O A:HOH1082 3.0 36.3 1.0 OD1 A:ASN88 3.1 26.5 1.0 N A:THR74 3.1 19.5 1.0 CA A:GLY73 3.7 20.9 1.0 CB A:ASN88 3.7 18.1 1.0 CG A:ASN88 3.8 21.1 1.0 OG1 A:THR74 3.8 24.9 1.0 CB A:THR74 3.9 21.0 1.0 C A:GLY73 3.9 21.5 1.0 CA A:THR74 4.1 20.2 1.0 O A:HOH1015 4.5 31.8 1.0 O A:ASN88 4.5 20.9 1.0 O A:THR74 4.7 21.1 1.0 CA A:ASN88 4.8 18.0 1.0 C A:ASN88 4.9 21.2 1.0 C A:THR74 5.0 20.5 1.0 O A:HOH1087 5.0 47.6 0.9

Chlorine binding site 2 out of 3 in the Crystal Structure of Hiv Protease Model Precursor/Darunavir 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 Protease Model Precursor/Darunavir Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:26.5 occ:0.60 N B:THR12 3.1 18.6 1.0 CB B:VAL11 3.7 20.5 1.0 CA B:VAL11 3.7 20.4 1.0 CA B:ALA67 3.8 21.0 1.0 CB B:ALA67 3.8 24.9 1.0 C B:VAL11 3.9 20.4 1.0 CA B:THR12 4.1 18.6 1.0 CG1 B:VAL11 4.1 23.4 1.0 CB B:THR12 4.1 21.1 1.0 O B:THR12 4.1 20.3 1.0 OG1 B:THR12 4.4 24.8 1.0 N B:ALA67 4.6 21.4 1.0 C B:THR12 4.6 20.1 1.0 C B:ALA67 4.8 24.8 1.0 CG2 B:VAL11 5.0 24.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Hiv Protease Model Precursor/Darunavir 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 Protease Model Precursor/Darunavir Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl603 b:26.9 occ:0.70 O B:HOH1006 2.8 27.0 1.0 OD1 B:ASN88 3.0 22.7 1.0 N B:THR74 3.2 18.0 1.0 CB B:ASN88 3.8 20.2 1.0 CA B:GLY73 3.8 20.7 1.0 OG1 B:THR74 3.8 23.9 1.0 O2 B:GOL502 3.8 71.4 1.0 CG B:ASN88 3.8 21.4 1.0 CB B:THR74 3.8 19.8 1.0 C B:GLY73 4.0 17.5 1.0 CA B:THR74 4.1 18.6 1.0 C2 B:GOL502 4.1 67.9 1.0 O B:HOH1005 4.1 27.4 1.0 C3 B:GOL502 4.1 62.7 1.0 NE2 B:GLN92 4.4 23.1 1.0 O B:ASN88 4.4 22.1 1.0 CD2 B:LEU89 4.5 23.0 1.0 CA B:ASN88 4.7 18.6 1.0 C B:ASN88 4.7 18.7 1.0 O B:THR74 4.8 19.7 1.0 C B:THR74 5.0 19.0 1.0

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