Chlorine in PDB 4j5j: Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Amprenavir

All present enzymatic activity of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Amprenavir:
3.4.23.16;

The structure of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Amprenavir, PDB code: 4j5j was solved by C.H.Shen, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	9.91 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	28.717, 65.798, 93.560, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 24.3

The binding sites of Chlorine atom in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Amprenavir (pdb code 4j5j). 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 Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Amprenavir, PDB code: 4j5j:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Amprenavir


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 Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:30.7 occ:0.50 NH2 A:ARG41 3.9 74.2 1.0 NH1 A:ARG41 4.3 73.6 1.0 CZ A:ARG41 4.3 72.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Amprenavir


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 Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:37.0 occ:1.00 N B:GLU121 3.2 16.8 1.0 ND2 B:ASN183 3.7 19.5 1.0 CA B:LYS120 3.8 24.2 1.0 O B:GLU121 3.9 16.0 1.0 CD B:LYS120 3.9 34.4 1.0 C B:LYS120 4.0 25.6 1.0 CB B:GLU121 4.1 19.4 1.0 CB B:LYS120 4.1 24.9 1.0 CA B:GLU121 4.2 17.8 1.0 O B:HOH519 4.2 28.6 1.0 C B:GLU121 4.5 16.0 1.0 CG B:LYS120 4.7 25.5 1.0 O B:HOH512 5.0 20.0 1.0 CE B:LYS120 5.0 41.3 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Amprenavir


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 Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 in Complex with Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:25.1 occ:0.30 O5 B:478402 1.5 34.7 0.7 S1 B:478402 2.1 33.4 0.7 O4 B:478402 2.2 32.4 0.7 N2 B:478402 2.9 36.7 0.7 C15 B:478402 3.0 39.4 0.7 O2 B:478402 3.6 41.6 0.7 C17 B:478402 3.7 26.9 0.7 C14 B:478402 3.7 36.2 0.7 NH2 B:ARG157 3.8 26.7 1.0 C6 B:478402 3.8 37.2 0.7 C5 B:478402 4.1 40.1 0.7 NE B:ARG157 4.2 27.9 1.0 C3 B:478402 4.2 41.7 0.7 C16 B:478402 4.4 41.4 0.7 C22 B:478402 4.4 20.8 0.7 CZ B:ARG157 4.5 31.8 1.0 N1 B:478402 4.5 41.5 0.7 CH2 B:TRP142 4.6 21.2 1.0 C18 B:478402 4.7 20.9 0.7 CZ2 B:TRP142 5.0 18.9 1.0

J.Agniswamy, C.H.Shen, Y.F.Wang, A.K.Ghosh, K.V.Rao, C.X.Xu, J.M.Sayer, J.M.Louis, I.T.Weber. Extreme Multidrug Resistant Hiv-1 Protease with 20 Mutations Is Resistant to Novel Protease Inhibitors with P1'-Pyrrolidinone or P2-Tris-Tetrahydrofuran. J.Med.Chem. V. 56 4017 2013.
ISSN: ISSN 0022-2623
PubMed: 23590295
DOI: 10.1021/JM400231V