Chlorine in PDB 2aof: Crystal Structure Analysis of Hiv-1 Protease Mutant V82A with A Substrate Analog P1-P6

All present enzymatic activity of Crystal Structure Analysis of Hiv-1 Protease Mutant V82A with A Substrate Analog P1-P6:
3.4.23.16;

The structure of Crystal Structure Analysis of Hiv-1 Protease Mutant V82A with A Substrate Analog P1-P6, PDB code: 2aof was solved by Y.Tie, P.I.Boross, Y.F.Wang, L.Gaddis, F.Liu, X.Chen, 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 / 1.32
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.457, 85.851, 46.394, 90.00, 90.00, 90.00
R / Rfree (%)	13.1 / 18.4

The structure of Crystal Structure Analysis of Hiv-1 Protease Mutant V82A with A Substrate Analog P1-P6 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure Analysis of Hiv-1 Protease Mutant V82A with A Substrate Analog P1-P6 (pdb code 2aof). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure Analysis of Hiv-1 Protease Mutant V82A with A Substrate Analog P1-P6, PDB code: 2aof:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure Analysis of Hiv-1 Protease Mutant V82A with A Substrate Analog P1-P6


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 V82A with A Substrate Analog P1-P6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:17.8 occ:1.00 O A:HOH1180 3.1 34.9 1.0 N A:THR74 3.2 10.6 1.0 ND2 A:ASN88 3.3 10.7 1.0 O A:HOH1258 3.6 32.2 0.5 CA A:GLY73 3.8 11.2 1.0 OG1 A:THR74 3.8 14.7 1.0 CB A:THR74 3.8 12.0 1.0 CB A:ASN88 3.8 9.2 1.0 C A:GLY73 4.0 10.4 1.0 CG A:ASN88 4.1 9.3 1.0 CA A:THR74 4.1 9.9 1.0 O A:HOH1277 4.2 31.8 0.5 O A:HOH1031 4.3 17.6 1.0 O A:ASN88 4.6 9.8 1.0 O A:THR74 4.7 10.9 1.0 O A:HOH1174 4.9 38.1 1.0 CA A:ASN88 4.9 8.3 1.0 C A:THR74 4.9 10.1 1.0 C A:ASN88 5.0 8.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure Analysis of Hiv-1 Protease Mutant V82A with A Substrate Analog P1-P6


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 V82A with A Substrate Analog P1-P6 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl703 b:13.8 occ:1.00 O B:HOH1056 3.1 23.7 1.0 O A:HOH1008 3.3 10.8 1.0 NE1 B:TRP106 3.3 10.6 1.0 CZ2 B:TRP106 3.8 10.1 1.0 CE2 B:TRP106 3.9 9.7 1.0 CG2 B:THR104 4.3 16.5 1.0 CD1 B:TRP106 4.5 10.3 1.0 O B:HOH1089 4.9 33.5 1.0 CB B:THR104 4.9 11.2 1.0

Y.Tie, P.I.Boross, Y.F.Wang, L.Gaddis, F.Liu, X.Chen, J.Tozser, R.W.Harrison, I.T.Weber. Molecular Basis For Substrate Recognition and Drug Resistance From 1.1 to 1.6 Angstroms Resolution Crystal Structures of Hiv-1 Protease Mutants with Substrate Analogs. Febs J. V. 272 5265 2005.
ISSN: ISSN 1742-464X
PubMed: 16218957
DOI: 10.1111/J.1742-4658.2005.04923.X