Sodium in PDB 5dgw: Crystal Structure of Hiv-1 Protease Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand

The structure of Crystal Structure of Hiv-1 Protease Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand, PDB code: 5dgw was solved by J.Agniswamy, 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)	50.00 / 1.62
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.677, 86.055, 46.003, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.5

The structure of Crystal Structure of Hiv-1 Protease Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Sodium atom in the Crystal Structure of Hiv-1 Protease Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand (pdb code 5dgw). 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 Crystal Structure of Hiv-1 Protease Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand, PDB code: 5dgw:

Sodium binding site 1 out of 1 in the Crystal Structure of Hiv-1 Protease Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of Hiv-1 Protease Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Na202 b:21.3 occ:1.00 O A:HOH1039 2.3 23.3 1.0 O A:ASP60 2.3 17.6 1.0 O A:HOH1019 2.4 21.2 1.0 O A:HOH1018 2.4 18.6 1.0 O A:HOH1028 2.5 22.8 0.5 O A:HOH1045 3.0 28.5 1.0 C A:ASP60 3.4 16.8 1.0 N A:ASP60 3.7 13.5 1.0 CA A:ASP60 4.0 12.8 1.0 O A:ARG41 4.2 15.8 1.0 CB A:GLN61 4.4 16.2 1.0 CB A:ASP60 4.5 14.6 1.0 N A:GLN61 4.5 11.2 1.0 CD1 A:ILE62 4.5 19.9 1.0 O A:GLN61 4.5 22.1 1.0 N A:ARG41 4.6 20.0 1.0 C A:TYR59 4.7 16.2 1.0 O A:PRO39 4.7 21.5 1.0 C A:GLN61 4.7 20.3 1.0 CA A:GLN61 4.8 11.4 1.0 CA A:GLY40 4.9 21.2 1.0

A.K.Ghosh, C.D.Martyr, L.A.Kassekert, P.R.Nyalapatla, M.Steffey, J.Agniswamy, Y.F.Wang, I.T.Weber, M.Amano, H.Mitsuya. Design, Synthesis, Biological Evaluation and X-Ray Structural Studies of Hiv-1 Protease Inhibitors Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligands. Org.Biomol.Chem. V. 13 11607 2015.
ISSN: ESSN 1477-0539
PubMed: 26462551
DOI: 10.1039/C5OB01930C