Chlorine in PDB 2z4o: Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-98065

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

The structure of Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-98065, PDB code: 2z4o 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 / 1.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.250, 85.832, 45.967, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 20.5

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

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-98065 (pdb code 2z4o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-98065, PDB code: 2z4o:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Wild Type Hiv-1 Protease 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 Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-98065 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:19.0 occ:1.00 O A:HOH566 2.7 26.2 0.5 O A:HOH595 2.9 20.8 0.5 N A:THR74 3.3 12.5 1.0 ND2 A:ASN88 3.3 12.6 1.0 CA A:GLY73 3.7 11.9 1.0 CB A:ASN88 3.8 10.1 1.0 OG1 A:THR74 3.8 14.0 1.0 CB A:THR74 3.8 13.2 1.0 C A:GLY73 4.0 11.3 1.0 CG A:ASN88 4.1 10.0 1.0 CA A:THR74 4.1 11.8 1.0 O A:HOH602 4.3 40.4 1.0 O A:HOH516 4.3 20.7 1.0 O A:HOH544 4.5 32.0 1.0 O A:ASN88 4.7 12.8 1.0 O A:THR74 4.8 11.9 1.0 CA A:ASN88 4.8 10.8 1.0 C A:THR74 5.0 11.7 1.0

Chlorine binding site 2 out of 2 in the Wild Type Hiv-1 Protease 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 Wild Type Hiv-1 Protease with Potent Antiviral Inhibitor Grl-98065 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:19.8 occ:1.00 O B:HOH923 3.2 17.7 0.5 O B:HOH825 3.3 20.7 1.0 O B:HOH913 3.5 26.4 0.5 CB B:PRO144 3.8 16.4 1.0 CZ3 B:TRP142 3.9 14.9 1.0 CH2 B:TRP142 4.0 14.8 1.0 CE B:LYS155 4.4 41.4 1.0 O B:HOH824 4.6 22.5 1.0 CA B:PRO144 4.6 14.2 1.0 NZ B:LYS155 4.8 44.1 1.0 CD B:LYS155 4.8 36.2 1.0 CG B:PRO144 4.9 16.9 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