Chlorine in PDB 4gb2: Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Bicyclic Pyrrolidine Inhibitor

All present enzymatic activity of Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Bicyclic Pyrrolidine Inhibitor:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13; 3.4.23.16;

The structure of Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Bicyclic Pyrrolidine Inhibitor, PDB code: 4gb2 was solved by M.Stieler, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.71 / 1.79
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.661, 86.637, 45.892, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 22.2

The binding sites of Chlorine atom in the Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Bicyclic Pyrrolidine Inhibitor (pdb code 4gb2). 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 Bicyclic Pyrrolidine Inhibitor, PDB code: 4gb2:
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 Bicyclic Pyrrolidine 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 Bicyclic Pyrrolidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:22.4 occ:1.00 O A:HOH235 2.9 32.6 1.0 O A:HOH287 3.0 50.0 1.0 N A:THR74 3.2 16.3 1.0 ND2 A:ASN88 3.2 16.3 1.0 CA A:GLY73 3.7 18.1 1.0 CB A:ASN88 3.8 15.1 1.0 CB A:THR74 3.9 17.1 1.0 OG1 A:THR74 3.9 18.1 1.0 C A:GLY73 3.9 16.7 1.0 CG A:ASN88 4.0 16.4 1.0 CA A:THR74 4.1 17.5 1.0 O A:HOH207 4.3 26.2 1.0 O A:ASN88 4.6 17.7 1.0 O A:THR74 4.7 15.2 1.0 O A:HOH254 4.8 38.1 1.0 CA A:ASN88 4.9 13.1 1.0 C A:THR74 4.9 16.0 1.0

Chlorine binding site 2 out of 3 in the Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Bicyclic Pyrrolidine 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 Bicyclic Pyrrolidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:24.5 occ:1.00 O B:HOH207 3.0 23.0 1.0 N B:THR74 3.1 13.5 1.0 ND2 B:ASN88 3.2 12.1 1.0 O B:HOH307 3.5 45.6 1.0 O B:HOH258 3.6 42.9 1.0 CA B:GLY73 3.7 14.4 1.0 OG1 B:THR74 3.8 20.3 1.0 CB B:THR74 3.8 16.3 1.0 CB B:ASN88 3.9 12.6 1.0 C B:GLY73 3.9 15.8 1.0 CG B:ASN88 4.0 12.4 1.0 CA B:THR74 4.1 14.9 1.0 O B:HOH203 4.1 17.8 1.0 NE2 B:GLN92 4.3 16.2 1.0 O B:HOH256 4.3 40.0 1.0 O B:ASN88 4.5 15.4 1.0 CD2 B:LEU89 4.5 18.0 1.0 O B:THR74 4.7 16.2 1.0 C B:ASN88 4.8 16.0 1.0 CA B:ASN88 4.8 11.9 1.0 C B:THR74 4.9 15.7 1.0

Chlorine binding site 3 out of 3 in the Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Bicyclic Pyrrolidine 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 Bicyclic Pyrrolidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl103 b:30.8 occ:1.00 NE1 B:TRP6 3.3 19.4 1.0 O A:HOH204 3.4 20.3 1.0 CZ2 B:TRP6 3.8 19.9 1.0 CE2 B:TRP6 3.9 18.9 1.0 CG2 B:THR4 4.2 18.8 1.0 CD1 B:TRP6 4.4 16.9 1.0 CB B:THR4 4.8 18.1 1.0 O A:HOH310 5.0 17.6 1.0

M.Stieler, N.Klee, A.Heine, S.Doerr, W.Diederich, G.Klebe. Cocrystallization of Potent Pyrrolidine Based Hiv-1 Protease Inhibitors To Be Published.