Chlorine in PDB 6dj5: Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand)

The structure of Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand), PDB code: 6dj5 was solved by A.E.Wong-Sam, Y.F.Wang, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.00 / 1.75
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.672, 86.337, 45.997, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 24.3

The structure of Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand) also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand) (pdb code 6dj5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand), PDB code: 6dj5:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:17.1 occ:1.00 N A:THR74 3.2 14.8 1.0 ND2 A:ASN88 3.3 12.5 1.0 O A:HOH264 3.7 57.2 1.0 CB A:ASN88 3.8 7.5 1.0 CA A:GLY73 3.8 13.5 1.0 CB A:THR74 3.9 17.1 1.0 OG1 A:THR74 3.9 17.2 1.0 CG A:ASN88 4.0 17.6 1.0 C A:GLY73 4.0 15.9 1.0 CA A:THR74 4.1 15.5 1.0 O A:HOH213 4.2 22.8 0.5 O A:HOH233 4.3 26.6 1.0 O A:ASN88 4.7 15.8 1.0 O A:THR74 4.7 12.0 1.0 CA A:ASN88 4.9 11.6 1.0 C A:THR74 4.9 16.6 1.0

Chlorine binding site 2 out of 5 in the Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:24.2 occ:1.00 O A:HOH232 3.3 15.0 1.0 NE1 B:TRP6 3.3 15.1 1.0 CZ2 B:TRP6 3.9 17.8 1.0 CE2 B:TRP6 3.9 18.3 1.0 CG2 B:THR4 4.3 20.5 1.0 CD1 B:TRP6 4.4 15.5 1.0 CB B:THR4 4.9 17.6 1.0

Chlorine binding site 3 out of 5 in the Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:21.0 occ:1.00 O B:HOH1131 2.9 17.1 1.0 N B:THR74 3.1 13.3 1.0 ND2 B:ASN88 3.2 10.9 1.0 CA B:GLY73 3.7 14.1 1.0 CB B:THR74 3.9 14.9 1.0 OG1 B:THR74 3.9 16.1 1.0 C B:GLY73 3.9 16.9 1.0 CB B:ASN88 4.0 10.7 1.0 CG B:ASN88 4.1 15.4 1.0 CA B:THR74 4.1 11.3 1.0 O B:HOH1132 4.1 20.4 1.0 NE2 B:GLN92 4.4 14.4 1.0 O B:ASN88 4.6 15.8 1.0 CD2 B:LEU89 4.6 13.1 1.0 O B:THR74 4.7 16.0 1.0 C B:THR74 4.9 16.6 1.0 C B:ASN88 4.9 17.4 1.0 CA B:ASN88 4.9 12.5 1.0

Chlorine binding site 4 out of 5 in the Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl205 b:29.2 occ:1.00 N B:THR12 3.2 12.9 1.0 CB B:VAL11 3.8 20.7 1.0 CA B:ALA67 3.8 17.0 1.0 CA B:VAL11 3.9 12.3 1.0 CB B:ALA67 3.9 20.6 1.0 C B:VAL11 4.1 15.7 1.0 CB B:THR12 4.1 15.3 1.0 CA B:THR12 4.1 9.5 1.0 O B:THR12 4.2 13.4 1.0 CG1 B:VAL11 4.3 18.1 1.0 OG1 B:THR12 4.3 13.8 1.0 C B:THR12 4.7 6.8 1.0 N B:ALA67 4.7 14.7 1.0 C B:ALA67 4.8 16.1 1.0

Chlorine binding site 5 out of 5 in the Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Hiv-1 Protease with Mutation L76V in Complex with Grl-0519 (Tris- Tetrahydrofuran As P2 Ligand) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl206 b:32.2 occ:1.00 N B:ARG8 3.2 10.8 1.0 CG B:ARG8 3.7 11.7 1.0 CB B:LYS7 3.7 19.2 0.5 CD B:LYS7 3.7 27.8 0.5 CA B:LYS7 3.7 15.0 0.5 CA B:LYS7 3.8 15.3 0.5 CB B:LYS7 3.9 17.8 0.5 C B:LYS7 4.0 12.3 1.0 CB B:ARG8 4.0 7.6 1.0 CE B:LYS7 4.1 27.7 0.5 CD B:ARG8 4.2 24.7 1.0 CA B:ARG8 4.2 7.8 1.0 CG B:LYS7 4.3 20.8 0.5 O B:HOH1117 4.3 27.3 1.0 NH2 A:ARG87 4.6 10.7 1.0 NE B:ARG8 4.7 32.2 1.0 NZ B:LYS7 4.7 45.1 0.5 CG B:LYS7 4.8 22.4 0.5

A.Wong-Sam, Y.F.Wang, Y.Zhang, A.K.Ghosh, R.W.Harrison, I.T.Weber. Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of Hiv-1 Protease. Acs Omega V. 3 12132 2018.
ISSN: ESSN 2470-1343
PubMed: 30288468
DOI: 10.1021/ACSOMEGA.8B01683