Chlorine in PDB 2qd8: Hiv-1 Protease Mutant I84V with Potent Antiviral Inhibitor Grl-98065

All present enzymatic activity of Hiv-1 Protease Mutant I84V with Potent Antiviral Inhibitor Grl-98065:
3.4.23.16;

The structure of Hiv-1 Protease Mutant I84V with Potent Antiviral Inhibitor Grl-98065, PDB code: 2qd8 was solved by Y.F.Wang, Y.Tie, P.I.Boross, J.Tozser, A.K.Ghosh, R.W.Harrison, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.35
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.423, 86.182, 45.986, 90.00, 90.00, 90.00
R / Rfree (%)	13 / 17.5

The structure of Hiv-1 Protease Mutant I84V with Potent Antiviral Inhibitor Grl-98065 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Hiv-1 Protease Mutant I84V with Potent Antiviral Inhibitor Grl-98065 (pdb code 2qd8). 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 Protease Mutant I84V with Potent Antiviral Inhibitor Grl-98065, PDB code: 2qd8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Protease Mutant I84V with Potent Antiviral Inhibitor Grl-98065


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 Mutant I84V with Potent Antiviral Inhibitor Grl-98065 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:14.6 occ:0.75 O A:HOH599 3.1 25.3 0.5 N A:THR74 3.2 11.4 1.0 ND2 A:ASN88 3.3 11.6 1.0 CA A:GLY73 3.7 11.9 1.0 CB A:ASN88 3.8 10.6 1.0 OG1 A:THR74 3.8 14.4 1.0 CB A:THR74 3.8 12.1 1.0 C A:GLY73 4.0 11.6 1.0 CG A:ASN88 4.0 11.4 1.0 CA A:THR74 4.1 11.4 1.0 O A:HOH515 4.3 10.3 0.5 O A:HOH560 4.4 23.8 0.5 O A:ASN88 4.7 12.0 1.0 O A:THR74 4.7 12.0 1.0 CA A:ASN88 4.9 10.7 1.0 C A:THR74 5.0 11.3 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Protease Mutant I84V with Potent Antiviral Inhibitor Grl-98065


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 Mutant I84V with Potent Antiviral Inhibitor Grl-98065 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:13.5 occ:0.75 O B:HOH909 3.1 32.9 1.0 O A:HOH507 3.3 13.4 1.0 NE1 B:TRP106 3.3 12.1 1.0 O B:HOH913 3.3 28.6 0.5 CZ2 B:TRP106 3.9 12.1 1.0 CE2 B:TRP106 3.9 11.6 1.0 CG2 B:THR104 4.3 18.3 1.0 CD1 B:TRP106 4.5 11.9 1.0 CB B:THR104 4.9 13.1 1.0 O B:HOH844 4.9 32.2 1.0

Y.F.Wang, Y.Tie, P.I.Boross, J.Tozser, A.K.Ghosh, R.W.Harrison, I.T.Weber. Potent New Antiviral Compound Shows Similar Inhibition and Structural Interactions with Drug Resistant Mutants and Wild Type Hiv-1 Protease. J.Med.Chem. V. 50 4509 2007.
ISSN: ISSN 0022-2623
PubMed: 17696515
DOI: 10.1021/JM070482Q