Sodium in PDB 2f81: Hiv-1 Protease Mutant L90M Complexed with Inhibitor TMC114

All present enzymatic activity of Hiv-1 Protease Mutant L90M Complexed with Inhibitor TMC114:
3.4.23.16;

The structure of Hiv-1 Protease Mutant L90M Complexed with Inhibitor TMC114, PDB code: 2f81 was solved by A.Y.Kovalevsky, 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 (°)	58.260, 85.910, 46.051, 90.00, 90.00, 90.00
R / Rfree (%)	14.1 / 18.9

The structure of Hiv-1 Protease Mutant L90M Complexed with Inhibitor TMC114 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Sodium atom in the Hiv-1 Protease Mutant L90M Complexed with Inhibitor TMC114 (pdb code 2f81). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Hiv-1 Protease Mutant L90M Complexed with Inhibitor TMC114, PDB code: 2f81:

Sodium binding site 1 out of 1 in the Hiv-1 Protease Mutant L90M Complexed with Inhibitor TMC114


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Hiv-1 Protease Mutant L90M Complexed with Inhibitor TMC114 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na401 b:36.0 occ:1.00 O A:HOH1069 2.2 33.6 1.0 O A:HOH1132 2.3 43.0 1.0 O A:HOH1054 2.3 34.4 1.0 O A:ASP60 2.4 19.2 1.0 O A:HOH1196 2.4 29.9 1.0 O A:HOH1104 2.9 39.4 1.0 C A:ASP60 3.4 18.6 1.0 N A:ASP60 3.8 17.1 1.0 CA A:ASP60 4.0 17.6 1.0 O A:ARG41 4.2 24.9 1.0 CB A:GLN61 4.4 22.5 1.0 CB A:ASP60 4.4 20.9 1.0 N A:GLN61 4.5 17.6 1.0 CD1 A:ILE62 4.5 20.0 1.0 N A:ARG41 4.6 30.4 1.0 O A:GLN61 4.7 22.7 1.0 O A:PRO39 4.7 29.6 1.0 C A:TYR59 4.7 14.8 1.0 C A:GLN61 4.7 18.4 1.0 CA A:GLN61 4.8 17.5 1.0 CA A:GLY40 4.9 31.5 1.0

A.Y.Kovalevsky, Y.Tie, F.Liu, P.I.Boross, Y.F.Wang, S.Leshchenko, A.K.Ghosh, R.W.Harrison, I.T.Weber. Effectiveness of Nonpeptide Clinical Inhibitor Tmc-114 on Hiv-1 Protease with Highly Drug Resistant Mutations D30N, I50V, and L90M. J.Med.Chem. V. 49 1379 2006.
ISSN: ISSN 0022-2623
PubMed: 16480273
DOI: 10.1021/JM050943C