Chlorine in PDB 3ufn: Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Saquinavir

The structure of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Saquinavir, PDB code: 3ufn was solved by J.Agniswamy, S.Chen-Hsiang, A.Aniana, J.M.Sayer, J.M.Louis, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	28.830, 66.260, 93.167, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 22.5

The binding sites of Chlorine atom in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Saquinavir (pdb code 3ufn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Saquinavir, PDB code: 3ufn:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Saquinavir


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 Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Saquinavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl100 b:12.7 occ:1.00 N B:ASP29 3.1 9.2 1.0 O B:HOH210 3.2 19.1 1.0 N3 A:ROC401 3.3 10.5 1.0 ND2 B:ASN30 3.3 18.6 1.0 C11 A:ROC401 3.6 21.8 1.0 N B:ASN30 3.6 9.2 1.0 CB B:ASP29 3.7 11.4 1.0 CA B:ALA28 3.8 8.1 1.0 CA B:ASP29 3.9 8.9 1.0 C5 A:ROC402 3.9 10.8 1.0 C B:ALA28 3.9 8.8 1.0 C6 A:ROC402 3.9 13.0 1.0 C21 A:ROC401 4.0 9.9 1.0 CD A:ROC401 4.0 12.8 1.0 CB B:ALA28 4.0 9.0 1.0 CC A:ROC401 4.1 9.3 1.0 CG B:ASN30 4.1 12.4 1.0 CB B:ASN30 4.2 12.1 1.0 C B:ASP29 4.3 10.1 1.0 C31 A:ROC401 4.5 11.3 1.0 CG2 B:VAL47 4.5 24.6 0.6 CA B:ASN30 4.5 8.7 1.0 CG B:ASP29 4.5 12.2 1.0 C22 A:ROC401 4.6 18.1 1.0 O B:HOH239 4.9 28.4 1.0 O B:ASN30 5.0 10.9 1.0 O B:GLY27 5.0 12.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Saquinavir


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 Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Saquinavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl101 b:21.7 occ:1.00 O B:HOH237 2.9 35.4 1.0 N B:GLU21 3.3 11.7 1.0 CA B:LYS20 3.8 17.0 1.0 CD B:LYS20 3.9 27.8 1.0 ND2 B:ASN83 3.9 11.7 1.0 O B:HOH223 3.9 28.5 1.0 C B:LYS20 4.0 14.3 0.7 O B:GLU21 4.0 13.3 1.0 CB B:LYS20 4.0 18.6 1.0 C B:LYS20 4.0 13.8 0.3 CB B:GLU21 4.2 21.2 1.0 CA B:GLU21 4.2 12.5 1.0 C B:GLU21 4.6 10.7 1.0 CG B:LYS20 4.7 21.4 1.0 O B:HOH248 4.7 32.0 1.0 CG B:GLU21 4.9 28.4 1.0 O B:LEU19 4.9 24.9 1.0

J.Agniswamy, C.H.Shen, A.Aniana, J.M.Sayer, J.M.Louis, I.T.Weber. Hiv-1 Protease with 20 Mutations Exhibits Extreme Resistance to Clinical Inhibitors Through Coordinated Structural Rearrangements. Biochemistry V. 51 2819 2012.
ISSN: ISSN 0006-2960
PubMed: 22404139
DOI: 10.1021/BI2018317