Sodium in PDB 7to6: Hiv-1 Wild Type Protease with Grl-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2]

The structure of Hiv-1 Wild Type Protease with Grl-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2], PDB code: 7to6 was solved by Y.-F.Wang, J.Agniswamy, A.K.Ghosh, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.21
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.732, 86.238, 45.961, 90, 90, 90
R / Rfree (%)	n/a / n/a

The structure of Hiv-1 Wild Type Protease with Grl-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2] also contains other interesting chemical elements:

Chlorine	(Cl)	3 atoms
Fluorine	(F)	4 atoms

The binding sites of Sodium atom in the Hiv-1 Wild Type Protease with Grl-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2] (pdb code 7to6). 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-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2], PDB code: 7to6:

Sodium binding site 1 out of 1 in the Hiv-1 Wild Type Protease with Grl-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2]


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-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2] within 5.0Å range: probe atom residue distance (Å) B Occ A:Na501 b:21.0 occ:1.00 O A:HOH651 2.3 21.1 1.0 O A:HOH621 2.3 21.6 1.0 O A:HOH659 2.4 30.7 1.0 O A:ASP60 2.4 15.5 1.0 O A:HOH668 2.4 24.5 1.0 O A:HOH684 2.7 27.4 1.0 C A:ASP60 3.4 14.4 1.0 N A:ASP60 3.7 13.8 1.0 CA A:ASP60 4.0 14.4 1.0 O A:ARG41 4.1 18.5 1.0 O A:HOH691 4.2 30.6 0.5 CB A:ASP60 4.3 16.9 1.0 CB A:GLN61 4.5 18.3 1.0 N A:GLN61 4.5 14.4 1.0 N A:ARG41 4.5 23.2 1.0 O A:GLN61 4.7 18.2 1.0 CD1 A:ILE62 4.7 16.7 1.0 C A:TYR59 4.7 11.7 1.0 O A:PRO39 4.7 21.1 1.0 CA A:GLN61 4.8 15.1 1.0 C A:GLN61 4.8 15.1 1.0 CA A:GLY40 4.9 23.1 1.0 OE1 A:GLN61 4.9 44.0 1.0

A.K.Ghosh, S.Kovela, A.Sharma, D.Shahabi, A.K.Ghosh, D.R.Hopkins, M.Yadav, M.E.Johnson, J.Agniswamy, Y.F.Wang, S.I.Hattori, N.Higashi-Kuwata, M.Aoki, M.Amano, I.T.Weber, H.Mitsuya. Design, Synthesis and X-Ray Structural Studies of Potent Hiv-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives As P2 Ligands. Chemmedchem V. 17 00058 2022.
ISSN: ESSN 1860-7187
PubMed: 35170223
DOI: 10.1002/CMDC.202200058