Chlorine in PDB 3h5b: Crystal Structure of Wild Type Hiv-1 Protease with Novel P1'-Ligand Grl-02031

All present enzymatic activity of Crystal Structure of Wild Type Hiv-1 Protease with Novel P1'-Ligand Grl-02031:
3.4.23.16;

The structure of Crystal Structure of Wild Type Hiv-1 Protease with Novel P1'-Ligand Grl-02031, PDB code: 3h5b was solved by Y.Tie, Y.F.Wang, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.29
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.111, 86.416, 45.970, 90.00, 90.00, 90.00
R / Rfree (%)	14.2 / 18.1

The structure of Crystal Structure of Wild Type Hiv-1 Protease with Novel P1'-Ligand Grl-02031 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Wild Type Hiv-1 Protease with Novel P1'-Ligand Grl-02031 (pdb code 3h5b). 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 of Wild Type Hiv-1 Protease with Novel P1'-Ligand Grl-02031, PDB code: 3h5b:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Wild Type Hiv-1 Protease with Novel P1'-Ligand Grl-02031


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Wild Type Hiv-1 Protease with Novel P1'-Ligand Grl-02031 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl511 b:17.2 occ:1.00 N A:THR74 3.2 12.6 1.0 ND2 A:ASN88 3.3 13.5 1.0 OG1 A:THR74 3.8 16.8 1.0 CA A:GLY73 3.8 13.2 1.0 CB A:ASN88 3.8 11.6 1.0 CB A:THR74 3.9 14.6 1.0 C A:GLY73 4.0 12.4 1.0 CG A:ASN88 4.0 13.2 1.0 CA A:THR74 4.2 12.0 1.0 O A:HOH1161 4.2 26.9 0.5 O A:HOH1026 4.4 20.7 1.0 O A:ASN88 4.7 13.2 1.0 O A:THR74 4.7 12.5 1.0 O A:HOH1177 4.9 34.0 0.5 CA A:ASN88 4.9 11.7 1.0 C A:THR74 5.0 11.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Wild Type Hiv-1 Protease with Novel P1'-Ligand Grl-02031


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Wild Type Hiv-1 Protease with Novel P1'-Ligand Grl-02031 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl512 b:19.1 occ:1.00 NE1 B:TRP106 3.3 14.0 1.0 O A:HOH1012 3.3 14.9 1.0 O A:HOH1080 3.3 28.2 0.5 CZ2 B:TRP106 3.9 13.6 1.0 CE2 B:TRP106 3.9 12.5 1.0 CG2 B:THR104 4.3 19.4 1.0 CD1 B:TRP106 4.4 13.3 1.0 O B:HOH1112 4.8 37.2 1.0 CB B:THR104 4.9 14.6 1.0

A.K.Ghosh, S.Leshchenko-Yashchuk, D.D.Anderson, A.Baldridge, M.Noetzel, H.B.Miller, Y.Tie, Y.F.Wang, Y.Koh, I.T.Weber, H.Mitsuya. Design of Hiv-1 Protease Inhibitors with Pyrrolidinones and Oxazolidinones As Novel P1'-Ligands to Enhance Backbone-Binding Interactions with Protease: Synthesis, Biological Evaluation, and Protein-Ligand X-Ray Studies. J.Med.Chem. V. 52 3902 2009.
ISSN: ISSN 0022-2623
PubMed: 19473017
DOI: 10.1021/JM900303M