Chlorine in PDB 5b18: Crystal Structure of A Darunavir Resistant Hiv-1 Protease

The structure of Crystal Structure of A Darunavir Resistant Hiv-1 Protease, PDB code: 5b18 was solved by K.Suzuki, H.Ode, M.Nakashima, W.Sugiura, N.Watanabe, A.Suzuki, Y.Iwatani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	37.149, 48.699, 54.151, 89.90, 73.98, 86.69
R / Rfree (%)	19.3 / 24.4

The binding sites of Chlorine atom in the Crystal Structure of A Darunavir Resistant Hiv-1 Protease (pdb code 5b18). 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 A Darunavir Resistant Hiv-1 Protease, PDB code: 5b18:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of A Darunavir Resistant Hiv-1 Protease


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 A Darunavir Resistant Hiv-1 Protease within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:22.6 occ:1.00 N A:GLU21 3.2 17.9 1.0 CA A:LYS20 3.8 18.9 1.0 ND2 A:ASN83 3.8 19.1 1.0 CD A:LYS20 3.9 24.3 1.0 CB A:GLU21 4.0 19.0 1.0 CG A:GLU21 4.0 23.6 1.0 C A:LYS20 4.0 18.2 1.0 O A:GLU21 4.1 19.4 1.0 CA A:GLU21 4.2 18.7 1.0 CB A:LYS20 4.2 19.1 1.0 C A:GLU21 4.6 17.9 1.0 CG A:LYS20 4.7 23.2 1.0 O A:LEU19 4.9 20.9 1.0 NZ A:LYS20 5.0 28.2 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of A Darunavir Resistant Hiv-1 Protease


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 A Darunavir Resistant Hiv-1 Protease within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:24.4 occ:1.00 O A:HOH209 3.0 37.1 1.0 O A:HOH201 3.1 31.3 1.0 N C:GLU21 3.2 18.3 1.0 N A:ILE46 3.3 25.3 1.0 CA A:LYS45 3.7 23.1 1.0 CA C:LYS20 3.7 19.5 1.0 ND2 C:ASN83 3.9 20.6 1.0 CG A:LYS45 3.9 29.0 1.0 CD C:LYS20 4.0 25.9 1.0 CB C:GLU21 4.0 22.0 1.0 C C:LYS20 4.0 17.0 1.0 C A:LYS45 4.0 24.1 1.0 CG C:GLU21 4.0 28.1 1.0 CB C:LYS20 4.1 20.9 1.0 O C:GLU21 4.1 20.6 1.0 CA C:GLU21 4.2 18.6 1.0 CB A:LYS45 4.3 25.6 1.0 CA A:ILE46 4.3 25.1 1.0 O A:ILE46 4.3 30.3 1.0 CB A:ILE46 4.4 28.1 1.0 CG1 A:ILE46 4.5 24.0 1.0 O A:PRO44 4.5 20.8 1.0 C C:GLU21 4.6 17.5 1.0 CG C:LYS20 4.7 21.5 1.0 O C:LEU19 4.8 23.4 1.0 N A:LYS45 4.8 24.0 1.0 C A:ILE46 4.8 29.0 1.0 O C:HOH108 4.9 38.0 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of A Darunavir Resistant Hiv-1 Protease


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 A Darunavir Resistant Hiv-1 Protease within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:20.1 occ:1.00 N B:GLU21 3.1 14.7 1.0 ND2 B:ASN83 3.7 18.1 1.0 CA B:LYS20 3.7 16.0 1.0 CD B:LYS20 3.9 20.1 1.0 CB B:LYS20 3.9 17.3 1.0 C B:LYS20 4.0 15.7 1.0 CB B:GLU21 4.0 20.4 1.0 CG B:GLU21 4.0 24.7 1.0 O B:GLU21 4.1 17.8 1.0 CA B:GLU21 4.1 16.3 1.0 CG B:LYS20 4.5 17.8 1.0 C B:GLU21 4.6 15.2 1.0 O B:LEU19 4.9 16.8 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of A Darunavir Resistant Hiv-1 Protease


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 A Darunavir Resistant Hiv-1 Protease within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl101 b:19.8 occ:1.00 O D:HOH212 3.1 27.5 1.0 N D:GLU21 3.2 16.0 1.0 ND2 D:ASN83 3.7 15.9 1.0 CA D:LYS20 3.8 15.5 1.0 CB D:GLU21 3.9 17.2 1.0 CD D:LYS20 3.9 21.0 1.0 C D:LYS20 4.0 15.9 1.0 CG D:GLU21 4.0 18.7 1.0 CA D:GLU21 4.0 16.1 1.0 O D:GLU21 4.1 17.5 1.0 CB D:LYS20 4.1 17.2 1.0 C D:GLU21 4.5 16.0 1.0 CG D:LYS20 4.7 19.0 1.0 NZ D:LYS20 4.9 27.7 1.0 O D:LEU19 5.0 18.9 1.0 CG D:ASN83 5.0 17.5 1.0

M.Nakashima, H.Ode, K.Suzuki, M.Fujino, M.Maejima, Y.Kimura, T.Masaoka, J.Hattori, M.Matsuda, A.Hachiya, Y.Yokomaku, A.Suzuki, N.Watanabe, W.Sugiura, Y.Iwatani. Unique Flap Conformation in An Hiv-1 Protease with High-Level Darunavir Resistance Front Microbiol V. 7 61 2016.
ISSN: ESSN 1664-302X
PubMed: 26870021
DOI: 10.3389/FMICB.2016.00061