Chlorine in PDB 2a1e: High Resolution Structure of Hiv-1 Pr with Ts-126

All present enzymatic activity of High Resolution Structure of Hiv-1 Pr with Ts-126:
3.4.23.16;

The structure of High Resolution Structure of Hiv-1 Pr with Ts-126, PDB code: 2a1e was solved by N.Demitri, S.Geremia, L.Randaccio, J.Wuerges, F.Benedetti, F.Berti, F.Dinon, P.Campaner, G.Tell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.269, 84.956, 46.061, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 20.1

The structure of High Resolution Structure of Hiv-1 Pr with Ts-126 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the High Resolution Structure of Hiv-1 Pr with Ts-126 (pdb code 2a1e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the High Resolution Structure of Hiv-1 Pr with Ts-126, PDB code: 2a1e:

Chlorine binding site 1 out of 1 in the High Resolution Structure of Hiv-1 Pr with Ts-126


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High Resolution Structure of Hiv-1 Pr with Ts-126 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl307 b:24.6 occ:1.00 HE1 B:TRP6 2.4 17.1 1.0 HZ2 B:TRP6 3.1 16.5 1.0 NE1 B:TRP6 3.2 14.2 1.0 O A:HOH312 3.3 14.8 1.0 HG22 B:THR4 3.5 29.4 1.0 CZ2 B:TRP6 3.8 13.7 1.0 CE2 B:TRP6 3.8 12.7 1.0 O A:HOH432 4.0 30.3 0.5 HG21 B:THR4 4.1 29.4 1.0 CG2 B:THR4 4.2 19.6 1.0 HB B:THR4 4.3 16.6 1.0 CD1 B:TRP6 4.4 13.7 1.0 HD1 B:TRP6 4.6 16.4 1.0 O B:HOH516 4.7 26.9 0.5 CB B:THR4 4.8 13.8 1.0 HA2 A:GLY94 4.9 15.3 1.0

S.Geremia, N.Demitri, J.Wuerges, F.Benedetti, F.Berti, G.Tell, L.Randaccio. A Potent Hiv Protease Inhibitor Identified in An Epimeric Mixture By High-Resolution Protein Crystallography. Chemmedchem V. 1 186 2006.
ISSN: ISSN 1860-7179
PubMed: 16892350
DOI: 10.1002/CMDC.200500063