Chlorine in PDB 2ien: Crystal Structure Analysis of Hiv-1 Protease with A Potent Non-Peptide Inhibitor (Uic-94017)

All present enzymatic activity of Crystal Structure Analysis of Hiv-1 Protease with A Potent Non-Peptide Inhibitor (Uic-94017):
3.4.23.16;

The structure of Crystal Structure Analysis of Hiv-1 Protease with A Potent Non-Peptide Inhibitor (Uic-94017), PDB code: 2ien was solved by Y.Tie, P.I.Boross, Y.F.Wang, L.Gaddis, D.Manna, A.K.Hussain, S.Leshchenko, A.K.Ghosh, J.M.Louis, 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 / 1.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.260, 85.910, 46.051, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 20.2

The structure of Crystal Structure Analysis of Hiv-1 Protease with A Potent Non-Peptide Inhibitor (Uic-94017) 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 with A Potent Non-Peptide Inhibitor (Uic-94017) (pdb code 2ien). 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 with A Potent Non-Peptide Inhibitor (Uic-94017), PDB code: 2ien:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure Analysis of Hiv-1 Protease with A Potent Non-Peptide Inhibitor (Uic-94017)


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 with A Potent Non-Peptide Inhibitor (Uic-94017) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:18.0 occ:1.00 O A:HOH1191 3.1 25.1 0.6 OD1 A:ASN88 3.2 14.2 1.0 N A:THR74 3.2 11.8 1.0 OG1 A:THR74 3.7 16.3 1.0 CA A:GLY73 3.8 12.5 1.0 CB A:ASN88 3.8 10.2 1.0 CB A:THR74 3.8 13.9 1.0 CG A:ASN88 4.0 11.0 1.0 C A:GLY73 4.0 11.6 1.0 CA A:THR74 4.1 11.7 1.0 O A:HOH1044 4.3 21.1 1.0 O A:ASN88 4.6 11.7 1.0 O A:HOH1231 4.8 31.6 0.5 O A:THR74 4.8 12.3 1.0 OD1 A:ASP30 4.8 23.5 0.5 CA A:ASN88 4.9 10.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure Analysis of Hiv-1 Protease with A Potent Non-Peptide Inhibitor (Uic-94017)


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 with A Potent Non-Peptide Inhibitor (Uic-94017) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:17.4 occ:1.00 O A:HOH1013 3.3 14.0 1.0 NE1 B:TRP106 3.3 12.3 1.0 CZ2 B:TRP106 3.8 12.5 1.0 CE2 B:TRP106 3.9 11.8 1.0 CG2 B:THR104 4.3 17.1 1.0 CD1 B:TRP106 4.5 12.6 1.0 CB B:THR104 4.9 12.9 1.0

Y.Tie, P.I.Boross, Y.F.Wang, L.Gaddis, A.K.Hussain, S.Leshchenko, A.K.Ghosh, J.M.Louis, R.W.Harrison, I.T.Weber. High Resolution Crystal Structures of Hiv-1 Protease with A Potent Non-Peptide Inhibitor (Uic-94017) Active Against Multi-Drug-Resistant Clinical Strains. J.Mol.Biol. V. 338 341 2004.
ISSN: ISSN 0022-2836
PubMed: 15066436
DOI: 10.1016/J.JMB.2004.02.052