Chlorine in PDB 2qd6: Hiv-1 Protease Mutant I50V with Potent Antiviral Inhibitor Grl-98065

All present enzymatic activity of Hiv-1 Protease Mutant I50V with Potent Antiviral Inhibitor Grl-98065:
3.4.23.16;

The structure of Hiv-1 Protease Mutant I50V with Potent Antiviral Inhibitor Grl-98065, PDB code: 2qd6 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 / 1.28
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.294, 86.228, 46.006, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 20.2

The structure of Hiv-1 Protease Mutant I50V 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 I50V with Potent Antiviral Inhibitor Grl-98065 (pdb code 2qd6). 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 I50V with Potent Antiviral Inhibitor Grl-98065, PDB code: 2qd6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Protease Mutant I50V 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 I50V with Potent Antiviral Inhibitor Grl-98065 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:16.3 occ:1.00 N A:THR74 3.3 11.4 1.0 ND2 A:ASN88 3.3 12.6 1.0 CB A:ASN88 3.8 10.2 1.0 CA A:GLY73 3.8 12.5 1.0 OG1 A:THR74 3.8 14.8 1.0 CB A:THR74 3.9 12.1 1.0 C A:GLY73 4.0 11.3 1.0 CG A:ASN88 4.1 11.2 1.0 CA A:THR74 4.2 11.3 1.0 O A:HOH508 4.4 19.6 1.0 O A:ASN88 4.7 12.1 1.0 O A:THR74 4.7 11.9 1.0 CA A:ASN88 4.9 9.9 1.0 C A:THR74 5.0 11.1 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Protease Mutant I50V 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 I50V with Potent Antiviral Inhibitor Grl-98065 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:17.8 occ:1.00 O B:HOH839 3.2 25.9 1.0 NE1 B:TRP106 3.3 12.4 1.0 O A:HOH505 3.3 14.2 1.0 CZ2 B:TRP106 3.9 11.4 1.0 CE2 B:TRP106 3.9 11.7 1.0 CG2 B:THR104 4.2 17.2 1.0 CD1 B:TRP106 4.5 12.3 1.0 CB B:THR104 4.9 12.8 1.0 O B:HOH871 4.9 39.0 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