Chlorine in PDB 2hb3: Wild-Type Hiv-1 Protease in Complex with Potent Inhibitor GRL06579

All present enzymatic activity of Wild-Type Hiv-1 Protease in Complex with Potent Inhibitor GRL06579:
3.4.23.4;

The structure of Wild-Type Hiv-1 Protease in Complex with Potent Inhibitor GRL06579, PDB code: 2hb3 was solved by A.Y.Kovalevsky, 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 (°)	58.080, 86.480, 45.940, 90.00, 90.00, 90.00
R / Rfree (%)	14.7 / 19.2

The structure of Wild-Type Hiv-1 Protease in Complex with Potent Inhibitor GRL06579 also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Wild-Type Hiv-1 Protease in Complex with Potent Inhibitor GRL06579 (pdb code 2hb3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Wild-Type Hiv-1 Protease in Complex with Potent Inhibitor GRL06579, PDB code: 2hb3:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Wild-Type Hiv-1 Protease in Complex with Potent Inhibitor GRL06579


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 in Complex with Potent Inhibitor GRL06579 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:15.3 occ:1.00 O A:HOH1201 3.2 33.2 1.0 N A:THR74 3.2 12.1 1.0 OD1 A:ASN88 3.2 14.3 1.0 OG1 A:THR74 3.8 15.8 1.0 CA A:GLY73 3.8 13.2 1.0 CG A:ASN88 3.8 13.6 1.0 CB A:ASN88 3.8 11.0 1.0 CB A:THR74 3.9 14.5 1.0 C A:GLY73 4.0 12.1 1.0 O A:HOH1181 4.2 56.0 1.0 CA A:THR74 4.2 12.3 1.0 O A:HOH1038 4.3 22.9 1.0 O A:ASN88 4.7 11.1 1.0 O A:THR74 4.9 12.2 1.0 OD1 A:ASP30 4.9 26.1 0.6 CA A:ASN88 4.9 9.5 1.0 OD1 A:ASP30 5.0 23.5 0.4

Chlorine binding site 2 out of 3 in the Wild-Type Hiv-1 Protease in Complex with Potent Inhibitor GRL06579


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 in Complex with Potent Inhibitor GRL06579 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl902 b:17.0 occ:1.00 NE1 B:TRP6 3.3 13.3 1.0 O A:HOH1012 3.3 13.5 1.0 CZ2 B:TRP6 3.9 13.0 1.0 CE2 B:TRP6 3.9 11.7 1.0 CG2 B:THR4 4.3 18.5 1.0 CD1 B:TRP6 4.4 11.8 1.0 CB B:THR4 4.9 13.2 1.0

Chlorine binding site 3 out of 3 in the Wild-Type Hiv-1 Protease in Complex with Potent Inhibitor GRL06579


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Wild-Type Hiv-1 Protease in Complex with Potent Inhibitor GRL06579 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl903 b:19.6 occ:1.00 O B:HOH1020 3.0 17.9 1.0 OD1 B:ASN88 3.1 15.8 1.0 O B:HOH1195 3.1 35.8 1.0 N B:THR74 3.1 11.2 1.0 OG1 B:THR74 3.7 14.8 1.0 CG B:ASN88 3.7 14.5 1.0 CB B:THR74 3.8 11.6 1.0 CA B:GLY73 3.8 11.7 1.0 CB B:ASN88 3.9 11.8 1.0 C B:GLY73 4.0 10.0 1.0 CA B:THR74 4.0 10.9 1.0 O B:HOH1017 4.1 16.4 1.0 NE2 B:GLN92 4.4 12.7 1.0 O B:ASN88 4.5 12.4 1.0 CD2 B:LEU89 4.5 15.0 1.0 O B:HOH1142 4.6 40.7 1.0 O B:THR74 4.7 12.0 1.0 C B:ASN88 4.8 11.3 1.0 CA B:ASN88 4.8 10.1 1.0 C B:THR74 4.9 11.5 1.0 O B:HOH1156 5.0 55.2 1.0 O B:HOH1101 5.0 31.1 1.0 ND2 B:ASN88 5.0 10.5 1.0

A.K.Ghosh, P.R.Sridhar, S.Leshchenko, A.K.Hussain, J.Li, A.Y.Kovalevsky, D.E.Walters, J.E.Wedekind, V.Grum-Tokars, D.Das, Y.Koh, K.Maeda, H.Gatanaga, I.T.Weber, H.Mitsuya. Structure-Based Design of Novel Hiv-1 Protease Inhibitors to Combat Drug Resistance. J.Med.Chem. V. 49 5252 2006.
ISSN: ISSN 0022-2623
PubMed: 16913714
DOI: 10.1021/JM060561M