Chlorine in PDB 2nnk: Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Inhibitor Saquinavir

All present enzymatic activity of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Inhibitor Saquinavir:
3.4.23.16;

The structure of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Inhibitor Saquinavir, PDB code: 2nnk was solved by Y.Tie, A.Y.Kovalevsky, P.Boross, Y.F.Wang, A.K.Ghosh, J.Tozser, 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 / 1.25
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.587, 86.003, 45.829, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 18.7

The structure of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Inhibitor Saquinavir also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Inhibitor Saquinavir (pdb code 2nnk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Inhibitor Saquinavir, PDB code: 2nnk:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Inhibitor Saquinavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Inhibitor Saquinavir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:15.0 occ:1.00 O A:HOH1159 3.0 22.8 0.5 O A:HOH1147 3.0 35.9 0.5 N A:THR74 3.2 12.5 1.0 ND2 A:ASN88 3.3 11.4 1.0 CA A:GLY73 3.8 12.3 1.0 CB A:ASN88 3.8 10.6 1.0 OG1 A:THR74 3.8 16.5 1.0 CB A:THR74 3.9 13.4 1.0 C A:GLY73 4.0 11.7 1.0 CG A:ASN88 4.1 9.9 1.0 CA A:THR74 4.1 12.3 1.0 O A:HOH1031 4.4 19.4 1.0 O A:ASN88 4.7 11.2 1.0 O A:THR74 4.7 12.4 1.0 O A:HOH1129 4.9 50.5 1.0 CA A:ASN88 4.9 9.8 1.0 C A:THR74 4.9 11.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Inhibitor Saquinavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Inhibitor Saquinavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl504 b:14.9 occ:1.00 O A:HOH1109 3.2 41.9 1.0 O A:HOH1008 3.3 12.8 1.0 NE1 B:TRP106 3.3 11.7 1.0 CZ2 B:TRP106 3.9 11.6 1.0 CE2 B:TRP106 4.0 10.4 1.0 CG2 B:THR104 4.3 17.2 1.0 CD1 B:TRP106 4.5 11.6 1.0 O B:HOH1136 4.9 35.6 1.0 CB B:THR104 4.9 12.6 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Inhibitor Saquinavir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure Analysis of Hiv-1 Protease Mutant I84V with A Inhibitor Saquinavir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl505 b:19.6 occ:1.00 O B:HOH1023 2.9 17.1 1.0 ND2 B:ASN188 3.1 12.0 1.0 N B:THR174 3.2 11.6 1.0 O B:HOH1189 3.5 32.3 0.5 OG1 B:THR174 3.7 14.6 1.0 CB B:THR174 3.8 11.5 1.0 CA B:GLY173 3.8 11.9 1.0 CB B:ASN188 3.8 11.8 1.0 CG B:ASN188 4.0 11.1 1.0 C B:GLY173 4.0 10.4 1.0 CA B:THR174 4.0 11.0 1.0 O B:HOH1024 4.2 16.4 1.0 O B:HOH1162 4.3 28.8 0.3 NE2 B:GLN192 4.5 13.0 1.0 CD2 B:LEU189 4.5 13.8 1.0 O B:ASN188 4.5 12.8 1.0 O B:THR174 4.6 12.1 1.0 O B:HOH1059 4.7 31.0 1.0 C B:ASN188 4.8 11.4 1.0 CA B:ASN188 4.8 11.2 1.0 C B:THR174 4.9 11.2 1.0

Y.Tie, A.Y.Kovalevsky, P.Boross, Y.F.Wang, A.K.Ghosh, J.Tozser, R.W.Harrison, I.T.Weber. Atomic Resolution Crystal Structures of Hiv-1 Protease and Mutants V82A and I84V with Saquinavir. Proteins V. 67 232 2007.
ISSN: ISSN 0887-3585
PubMed: 17243183
DOI: 10.1002/PROT.21304