Chlorine in PDB 3qn8: 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: 3qn8 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)	29.18 / 1.38
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.360, 85.660, 46.840, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 18.1

The binding sites of Chlorine atom in the Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Novel Inhibitor (pdb code 3qn8). 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: 3qn8:
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:Cl100 b:16.5 occ:1.00 O A:HOH105 3.0 29.5 1.0 O A:HOH156 3.0 43.1 1.0 N A:THR74 3.2 10.8 1.0 ND2 A:ASN88 3.3 10.8 1.0 CA A:GLY73 3.8 12.2 1.0 CB A:ASN88 3.8 9.4 1.0 CB A:THR74 3.8 11.6 1.0 OG1 A:THR74 3.8 14.1 1.0 C A:GLY73 4.0 11.4 1.0 CG A:ASN88 4.0 10.2 1.0 CA A:THR74 4.1 10.8 1.0 O A:HOH154 4.2 44.6 1.0 O A:HOH135 4.4 19.3 1.0 O A:HOH346 4.6 48.2 1.0 O A:ASN88 4.6 11.4 1.0 O A:THR74 4.7 10.8 1.0 O A:HOH141 4.7 33.9 1.0 CA A:ASN88 4.8 9.0 1.0 C A:THR74 4.9 10.3 1.0 C A:ASN88 5.0 9.6 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:Cl101 b:22.1 occ:1.00 NE1 B:TRP6 3.2 13.2 1.0 O A:HOH111 3.3 14.6 1.0 O A:HOH177 3.3 40.0 1.0 CZ2 B:TRP6 3.8 12.8 1.0 CE2 B:TRP6 3.9 12.7 1.0 CG2 B:THR4 4.4 17.0 1.0 CD1 B:TRP6 4.4 12.7 1.0 O A:HOH447 4.4 51.2 1.0 O B:HOH187 4.8 33.3 1.0 CB B:THR4 4.9 14.2 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:Cl102 b:22.6 occ:1.00 O B:HOH154 2.7 30.2 1.0 O B:HOH159 3.2 36.8 1.0 N B:THR74 3.2 11.1 1.0 ND2 B:ASN88 3.2 11.9 1.0 CA B:GLY73 3.7 12.0 1.0 CB B:ASN88 3.9 11.1 1.0 OG1 B:THR74 3.9 14.6 1.0 CB B:THR74 3.9 12.5 1.0 C B:GLY73 4.0 11.1 1.0 CG B:ASN88 4.0 11.4 1.0 CA B:THR74 4.1 11.6 1.0 NE2 B:GLN92 4.2 20.6 1.0 O B:HOH114 4.3 18.7 1.0 CD2 B:LEU89 4.3 15.3 1.0 O B:HOH204 4.5 43.4 1.0 O B:ASN88 4.5 15.4 1.0 C B:ASN88 4.7 12.3 1.0 O B:THR74 4.7 10.8 1.0 CA B:ASN88 4.8 11.7 1.0 C B:THR74 4.9 10.2 1.0

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