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Sodium in PDB 5bs4: Hiv-1 Wild Type Protease with Grl-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative)

Enzymatic activity of Hiv-1 Wild Type Protease with Grl-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative)

All present enzymatic activity of Hiv-1 Wild Type Protease with Grl-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative):
3.4.23.16;

Protein crystallography data

The structure of Hiv-1 Wild Type Protease with Grl-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative), PDB code: 5bs4 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 / 1.29
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.924, 85.987, 46.138, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 21

Other elements in 5bs4:

The structure of Hiv-1 Wild Type Protease with Grl-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative) also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Sodium Binding Sites:

The binding sites of Sodium atom in the Hiv-1 Wild Type Protease with Grl-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative) (pdb code 5bs4). 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-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative), PDB code: 5bs4:

Sodium binding site 1 out of 1 in 5bs4

Go back to Sodium Binding Sites List in 5bs4
Sodium binding site 1 out of 1 in the Hiv-1 Wild Type Protease with Grl-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative)


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-047-11A (A Methylamine Bis- Tetrahydrofuran P2-Ligand, 4-Amino Sulfonamide Derivative) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na202

b:27.0
occ:1.00
 O A:HOH1036 2.3 27.6 1.0
O A:HOH1053 2.3 29.5 1.0
O A:HOH1019 2.4 24.6 1.0
O A:ASP60 2.4 18.7 1.0
O A:HOH1048 2.5 25.0 0.5
O A:HOH1044 2.7 39.1 1.0
C A:ASP60 3.5 18.9 1.0
N A:ASP60 3.8 17.0 1.0
CA A:ASP60 4.0 18.3 1.0
O A:ARG41 4.1 22.1 1.0
CB A:ASP60 4.4 21.3 1.0
CB A:GLN61 4.5 23.2 1.0
N A:ARG41 4.5 27.4 1.0
N A:GLN61 4.5 19.0 1.0
O A:PRO39 4.6 27.6 1.0
O A:GLN61 4.7 23.0 1.0
C A:TYR59 4.7 15.7 1.0
CD1 A:ILE62 4.7 20.3 1.0
C A:GLN61 4.8 19.4 1.0
CA A:GLN61 4.9 18.8 1.0
CA A:GLY40 4.9 30.3 1.0

Reference:

A.K.Ghosh, C.D.Martyr, H.L.Osswald, V.R.Sheri, L.A.Kassekert, S.Chen, J.Agniswamy, Y.F.Wang, H.Hayashi, M.Aoki, I.T.Weber, H.Mitsuya. Design of Hiv-1 Protease Inhibitors with Amino-Bis-Tetrahydrofuran Derivatives As P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-Ray Studies. J.Med.Chem. V. 58 6994 2015.
ISSN: ISSN 0022-2623
PubMed: 26306007
DOI: 10.1021/ACS.JMEDCHEM.5B00900
Page generated: Mon Oct 7 20:10:04 2024

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