Chlorine in PDB 3qaa: Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A

All present enzymatic activity of Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A:
3.4.23.16;

The structure of Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A, PDB code: 3qaa was solved by Y.-F.Wang, J.Agniswamy, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.435, 86.112, 46.032, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 23

The structure of Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A (pdb code 3qaa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A, PDB code: 3qaa:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl511 b:17.7 occ:0.80 N A:THR74 3.2 15.5 1.0 ND2 A:ASN88 3.3 15.7 1.0 OG1 A:THR74 3.7 20.1 1.0 CB A:ASN88 3.8 15.1 1.0 CA A:GLY73 3.8 16.8 1.0 CB A:THR74 3.9 16.9 1.0 C A:GLY73 4.0 15.8 1.0 CG A:ASN88 4.0 14.8 1.0 CA A:THR74 4.2 15.7 1.0 O A:HOH1036 4.3 27.0 1.0 O A:ASN88 4.6 17.4 1.0 O A:THR74 4.8 17.5 1.0 CA A:ASN88 4.9 14.9 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl512 b:23.2 occ:1.00 NE1 B:TRP106 3.2 16.2 1.0 O A:HOH1013 3.3 19.0 1.0 CZ2 B:TRP106 3.8 16.8 1.0 CE2 B:TRP106 3.9 15.8 1.0 CG2 B:THR104 4.3 21.0 1.0 CD1 B:TRP106 4.4 16.2 1.0 O B:HOH1104 4.7 26.0 0.4 CB B:THR104 4.9 18.1 1.0

A.K.Ghosh, C.D.Martyr, M.Steffey, Y.F.Wang, J.Agniswamy, M.Amano, I.T.Weber, H.Mitsuya. Design of Substituted Bis-Tetrahydrofuran (Bis-Thf)-Derived Potent Hiv-1 Protease Inhibitors, Protein-Ligand X-Ray Structure, and Convenient Syntheses of Bis-Thf and Substituted Bis-Thf Ligands. Acs Med Chem Lett V. 2 298 2011.
ISSN: ISSN 1948-5875
PubMed: 22509432