Potassium in PDB 2fde: Wild Type Hiv Protease Bound with GW0385

All present enzymatic activity of Wild Type Hiv Protease Bound with GW0385:
3.4.23.16;

The structure of Wild Type Hiv Protease Bound with GW0385, PDB code: 2fde was solved by R.X.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.70
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	62.887, 62.887, 82.608, 90.00, 90.00, 120.00
R / Rfree (%)	20.4 / 28

The binding sites of Potassium atom in the Wild Type Hiv Protease Bound with GW0385 (pdb code 2fde). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 4 binding sites of Potassium where determined in the Wild Type Hiv Protease Bound with GW0385, PDB code: 2fde:
Jump to Potassium binding site number: 1; 2; 3; 4;

Potassium binding site 1 out of 4 in the Wild Type Hiv Protease Bound with GW0385


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Wild Type Hiv Protease Bound with GW0385 within 5.0Å range: probe atom residue distance (Å) B Occ A:K202 b:22.0 occ:1.00 O A:THR12 3.1 20.3 1.0 CG2 A:THR12 3.3 14.4 1.0 O A:HOH239 3.4 39.5 1.0 O A:HOH210 3.5 26.8 1.0 N A:GLY68 3.7 35.4 1.0 C A:THR12 3.8 17.7 1.0 OE1 A:GLU65 4.0 38.0 1.0 O A:GLU65 4.1 34.1 1.0 N A:CYS67 4.1 34.4 1.0 C A:ILE13 4.2 17.0 1.0 CB A:GLU65 4.2 31.9 1.0 CB A:THR12 4.3 17.0 1.0 CA A:ILE13 4.3 16.5 1.0 N A:LYS14 4.3 17.4 1.0 CB A:LYS14 4.4 21.2 1.0 CA A:CYS67 4.4 35.3 1.0 N A:ILE13 4.4 14.7 1.0 CA A:GLY68 4.5 35.2 1.0 C A:CYS67 4.5 36.4 1.0 C A:GLU65 4.5 31.5 1.0 O A:ILE13 4.5 17.3 1.0 CA A:THR12 4.7 17.8 1.0 CD A:GLU65 4.8 37.4 1.0 C A:ILE66 4.8 33.5 1.0 CA A:LYS14 4.9 19.5 1.0 N A:ILE66 5.0 32.8 1.0

Potassium binding site 2 out of 4 in the Wild Type Hiv Protease Bound with GW0385


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Wild Type Hiv Protease Bound with GW0385 within 5.0Å range: probe atom residue distance (Å) B Occ A:K203 b:34.2 occ:1.00 N A:LEU63 3.3 23.5 1.0 CA A:ILE62 3.8 23.1 1.0 CD1 A:ILE62 3.9 27.0 1.0 CB A:LEU63 4.0 27.3 1.0 C A:ILE62 4.0 24.0 1.0 O A:GLN61 4.1 25.2 1.0 CA A:LEU63 4.2 22.9 1.0 CG2 A:ILE62 4.4 19.9 1.0 CB A:ILE62 4.6 22.8 1.0 O A:LEU63 4.6 21.5 1.0 N A:ILE62 4.9 23.5 1.0 CG1 A:ILE62 4.9 25.2 1.0 C A:GLN61 4.9 27.0 1.0 C A:LEU63 4.9 20.7 1.0

Potassium binding site 3 out of 4 in the Wild Type Hiv Protease Bound with GW0385


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Wild Type Hiv Protease Bound with GW0385 within 5.0Å range: probe atom residue distance (Å) B Occ B:K201 b:18.8 occ:1.00 O B:THR12 2.9 18.4 1.0 N B:GLY68 3.7 33.7 1.0 C B:THR12 3.8 16.2 1.0 CA B:ILE13 4.0 15.8 1.0 N B:CYS67 4.0 34.1 1.0 OE1 B:GLU65 4.1 45.3 1.0 C B:ILE13 4.1 16.6 1.0 CG2 B:THR12 4.2 13.0 1.0 O B:GLU65 4.2 30.7 1.0 N B:LYS14 4.2 16.1 1.0 CA B:CYS67 4.2 34.5 1.0 N B:ILE13 4.3 14.7 1.0 CB B:GLU65 4.3 32.1 1.0 C B:CYS67 4.4 35.0 1.0 CA B:GLY68 4.5 33.2 1.0 C B:GLU65 4.5 29.3 1.0 CB B:LYS14 4.5 21.2 1.0 CB B:THR12 4.6 13.8 1.0 O B:ILE13 4.7 17.0 1.0 C B:ILE66 4.8 32.7 1.0 CA B:THR12 4.8 15.7 1.0 CD B:GLU65 4.9 42.0 1.0 CA B:LYS14 5.0 17.7 1.0

Potassium binding site 4 out of 4 in the Wild Type Hiv Protease Bound with GW0385


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of Wild Type Hiv Protease Bound with GW0385 within 5.0Å range: probe atom residue distance (Å) B Occ B:K204 b:38.2 occ:1.00 N B:LEU63 3.3 28.4 1.0 CA B:ILE62 3.7 32.2 1.0 CB B:ILE62 3.9 33.1 1.0 C B:ILE62 4.0 30.2 1.0 CB B:LEU63 4.1 24.5 1.0 CA B:LEU63 4.2 24.0 1.0 O B:GLN61 4.3 39.7 1.0 CG1 B:ILE62 4.4 32.2 1.0 O B:LEU63 4.6 21.9 1.0 CD1 B:ILE62 4.8 34.5 1.0 N B:ILE62 4.9 35.1 1.0 C B:LEU63 4.9 22.1 1.0

J.F.Miller, C.W.Andrews, M.Brieger, E.S.Furfine, M.R.Hale, M.H.Hanlon, R.J.Hazen, I.Kaldor, E.W.Mclean, D.Reynolds, D.M.Sammond, A.Spaltenstein, R.Tung, E.M.Turner, R.X.Xu, R.G.Sherrill. Ultra-Potent P1 Modified Arylsulfonamide Hiv Protease Inhibitors: the Discovery of GW0385. Bioorg.Med.Chem.Lett. V. 16 1788 2006.
ISSN: ISSN 0960-894X
PubMed: 16458505
DOI: 10.1016/J.BMCL.2006.01.035