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Sodium in PDB 3qaa: Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A

Enzymatic activity of Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A

All present enzymatic activity of Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A:
3.4.23.16;

Protein crystallography data

The structure of Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A, PDB code: 3qaa 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) 10.00 / 1.40
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.435, 86.112, 46.032, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 23

Other elements in 3qaa:

The structure of Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A 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 A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A (pdb code 3qaa). 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 A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A, PDB code: 3qaa:

Sodium binding site 1 out of 1 in 3qaa

Go back to Sodium Binding Sites List in 3qaa
Sodium binding site 1 out of 1 in the Hiv-1 Wild Type Protease with A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A


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 A Substituted Bis-Tetrahydrofuran Inhibitor, Grl-044-10A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na501

b:26.8
occ:1.00
 O A:ASP60 2.3 19.8 1.0
O A:HOH1057 2.4 28.5 1.0
O A:HOH1059 2.4 29.0 1.0
O A:HOH1058 2.4 26.7 1.0
O A:HOH1093 2.5 23.6 0.5
O A:HOH1060 3.0 38.8 1.0
C A:ASP60 3.3 18.3 1.0
N A:ASP60 3.7 16.9 1.0
CA A:ASP60 4.0 18.3 1.0
O A:ARG41 4.2 23.6 1.0
CB A:GLN61 4.3 25.6 1.0
N A:GLN61 4.4 19.0 1.0
CB A:ASP60 4.4 20.4 1.0
O A:GLN61 4.6 25.6 1.0
CD1 A:ILE62 4.6 21.9 1.0
O A:PRO39 4.6 25.9 1.0
C A:TYR59 4.6 16.4 1.0
N A:ARG41 4.7 25.6 1.0
CA A:GLN61 4.7 21.3 1.0
C A:GLN61 4.7 19.9 1.0
CA A:GLY40 4.9 27.3 1.0
OE1 A:GLN61 5.0 63.0 1.0

Reference:

A.K.Ghosh, C.D.Martyr, M.Steffey, Y.F.Wang, J.Agniswamy, M.Amano, I.T.Weber, H.Mitsuya. Design of Substituted Bis-Tetrahydrofuran (Bis-Thf)-Derived Potent Hiv-1 Protease Inhibitors, Protein-Ligand X-Ray Structure, and Convenient Syntheses of Bis-Thf and Substituted Bis-Thf Ligands. Acs Med Chem Lett V. 2 298 2011.
ISSN: ISSN 1948-5875
PubMed: 22509432
Page generated: Mon Oct 7 12:27:44 2024

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