Chlorine in PDB 3qih: Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Novel Inhibitor

All present enzymatic activity of Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Novel Inhibitor:
3.4.23.16;

The structure of Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Novel Inhibitor, PDB code: 3qih was solved by I.Lindemann, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.00 / 1.39
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.045, 85.424, 46.714, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 17.1

The binding sites of Chlorine atom in the Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Novel Inhibitor (pdb code 3qih). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Novel Inhibitor, PDB code: 3qih:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Novel Inhibitor


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 Q7K L33I L63I) in Complex with A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:23.8 occ:1.00 O A:HOH198 2.9 35.9 1.0 O A:HOH257 2.9 47.9 1.0 N A:THR74 3.1 13.7 1.0 ND2 A:ASN88 3.2 13.0 1.0 OG1 A:THR74 3.7 17.8 1.0 CA A:GLY73 3.7 15.1 1.0 CB A:THR74 3.7 14.3 1.0 CB A:ASN88 3.8 11.7 1.0 C A:GLY73 3.9 14.2 1.0 CG A:ASN88 4.0 12.0 1.0 CA A:THR74 4.0 12.7 1.0 O A:HOH266 4.5 39.2 1.0 O A:HOH131 4.5 24.2 1.0 O A:ASN88 4.6 12.7 1.0 O A:THR74 4.7 13.0 1.0 O A:HOH155 4.7 38.5 1.0 CA A:ASN88 4.8 10.9 1.0 C A:THR74 4.9 12.9 1.0 C A:ASN88 4.9 10.7 1.0

Chlorine binding site 2 out of 3 in the Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Novel Inhibitor


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 Q7K L33I L63I) in Complex with A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:23.3 occ:1.00 O B:HOH185 2.9 28.9 1.0 O B:HOH115 3.0 34.3 1.0 N B:THR74 3.1 11.4 1.0 ND2 B:ASN88 3.1 12.5 1.0 OG1 B:THR74 3.7 14.3 1.0 CA B:GLY73 3.7 12.1 1.0 CB B:THR74 3.7 12.6 1.0 CB B:ASN88 3.8 12.5 1.0 C B:GLY73 3.9 11.3 1.0 CG B:ASN88 4.0 12.1 1.0 CA B:THR74 4.0 11.4 1.0 O B:HOH118 4.2 17.7 1.0 O B:HOH253 4.2 37.3 1.0 NE2 B:GLN92 4.3 20.4 1.0 O B:HOH315 4.4 47.8 1.0 CD2 B:LEU89 4.4 16.6 1.0 O B:ASN88 4.5 14.9 1.0 O B:THR74 4.6 11.3 1.0 C B:ASN88 4.7 12.4 1.0 CA B:ASN88 4.8 12.1 1.0 C B:THR74 4.8 10.8 1.0 O B:HOH127 4.9 27.9 1.0

Chlorine binding site 3 out of 3 in the Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl103 b:18.0 occ:1.00 NE1 B:TRP6 3.2 14.0 1.0 O A:HOH115 3.3 16.2 1.0 CZ2 B:TRP6 3.8 13.7 1.0 CE2 B:TRP6 3.8 13.6 1.0 CG2 B:THR4 4.3 17.8 1.0 CD1 B:TRP6 4.4 14.7 1.0 O A:HOH233 4.6 40.7 1.0 O B:HOH255 4.8 33.4 1.0 CB B:THR4 4.9 15.3 1.0 O A:HOH235 4.9 51.2 1.0

I.Lindemann, N.Klee, A.Heine, W.E.Diederich, G.Klebe. Novel Inhibitors For Hiv-1 Protease To Be Published.