Sodium in PDB 6voe: Hiv-1 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand

The structure of Hiv-1 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand, PDB code: 6voe was solved by Y.-F.Wang, J.Agniswamy, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.489, 86.241, 45.959, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of Hiv-1 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Sodium atom in the Hiv-1 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand (pdb code 6voe). 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 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand, PDB code: 6voe:

Sodium binding site 1 out of 1 in the Hiv-1 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Hiv-1 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Na501 b:19.9 occ:1.00 O A:HOH633 2.3 20.6 1.0 O A:HOH628 2.4 29.5 1.0 O A:ASP60 2.4 15.5 1.0 O A:HOH621 2.4 18.8 1.0 O A:HOH645 2.4 23.6 1.0 O A:HOH662 2.7 26.5 1.0 C A:ASP60 3.4 13.2 1.0 N A:ASP60 3.8 12.9 1.0 CA A:ASP60 4.0 13.7 1.0 O A:ARG41 4.1 18.4 1.0 CB A:ASP60 4.4 16.9 1.0 CB A:GLN61 4.4 17.5 1.0 N A:GLN61 4.4 14.2 1.0 N A:ARG41 4.5 19.6 1.0 CD1 A:ILE62 4.6 16.5 1.0 O A:GLN61 4.6 18.2 1.0 O A:HOH666 4.6 29.6 0.5 C A:TYR59 4.7 12.0 1.0 O A:PRO39 4.7 19.9 1.0 CA A:GLY40 4.8 22.9 1.0 CA A:GLN61 4.8 15.6 1.0 C A:GLN61 4.8 16.9 1.0 OE1 A:GLN61 4.8 39.6 1.0

A.K.Ghosh, S.Kovela, H.L.Osswald, M.Amano, M.Aoki, J.Agniswamy, Y.F.Wang, I.T.Weber, H.Mitsuya. Structure-Based Design of Highly Potent Hiv-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-Ray Structural Studies. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32348139
DOI: 10.1021/ACS.JMEDCHEM.0C00202