Potassium in PDB 3kfn: Hiv Protease (Pr) with Inhibitor Tl-3 and Fragment Hit 4D9 By Soaking

All present enzymatic activity of Hiv Protease (Pr) with Inhibitor Tl-3 and Fragment Hit 4D9 By Soaking:
3.4.23.16;

The structure of Hiv Protease (Pr) with Inhibitor Tl-3 and Fragment Hit 4D9 By Soaking, PDB code: 3kfn was solved by C.D.Stout, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.55 / 1.77
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.950, 85.570, 46.490, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 27.4

The binding sites of Potassium atom in the Hiv Protease (Pr) with Inhibitor Tl-3 and Fragment Hit 4D9 By Soaking (pdb code 3kfn). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 2 binding sites of Potassium where determined in the Hiv Protease (Pr) with Inhibitor Tl-3 and Fragment Hit 4D9 By Soaking, PDB code: 3kfn:
Jump to Potassium binding site number: 1; 2;

Potassium binding site 1 out of 2 in the Hiv Protease (Pr) with Inhibitor Tl-3 and Fragment Hit 4D9 By Soaking


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Hiv Protease (Pr) with Inhibitor Tl-3 and Fragment Hit 4D9 By Soaking within 5.0Å range: probe atom residue distance (Å) B Occ A:K307 b:47.5 occ:1.00 O A:GLY94 2.9 30.2 1.0 O A:HOH355 2.9 46.0 1.0 O B:ASN98 3.0 30.7 1.0 OG1 A:THR96 3.0 30.0 1.0 O B:HOH384 3.3 61.2 1.0 O B:HOH239 3.5 52.4 1.0 C B:ASN98 3.7 31.8 1.0 CG2 A:THR96 3.9 29.2 1.0 CB A:THR96 3.9 27.8 1.0 N A:THR96 4.1 26.5 1.0 CA B:PHE99 4.1 35.6 1.0 C A:GLY94 4.1 28.3 1.0 N B:PHE99 4.3 33.4 1.0 CB B:ASN98 4.3 31.4 1.0 O B:HOH392 4.4 56.0 1.0 O B:HOH315 4.5 45.2 1.0 OE1 B:GLN2 4.6 47.0 1.0 CA A:THR96 4.6 26.2 1.0 CA B:ASN98 4.6 32.2 1.0 C A:CYS95 4.7 26.6 1.0 CA A:CYS95 4.8 27.8 1.0 CB B:PHE99 4.9 35.8 1.0 OD1 A:ASN98 4.9 30.8 1.0 N A:CYS95 4.9 27.0 1.0 O A:HOH405 4.9 68.5 1.0

Potassium binding site 2 out of 2 in the Hiv Protease (Pr) with Inhibitor Tl-3 and Fragment Hit 4D9 By Soaking


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Hiv Protease (Pr) with Inhibitor Tl-3 and Fragment Hit 4D9 By Soaking within 5.0Å range: probe atom residue distance (Å) B Occ B:K306 b:40.6 occ:1.00 O B:GLY94 2.7 30.8 1.0 O A:ASN98 2.7 29.5 1.0 O B:HOH354 2.8 44.2 1.0 O B:HOH399 3.0 60.2 1.0 OG1 B:THR96 3.1 29.3 1.0 C A:ASN98 3.5 29.2 1.0 CG2 B:THR96 3.7 32.7 1.0 N B:THR96 3.8 31.1 1.0 CB B:THR96 3.9 32.7 1.0 C B:GLY94 3.9 30.1 1.0 CA A:PHE99 4.0 33.5 1.0 N A:PHE99 4.1 31.4 1.0 CB A:ASN98 4.2 26.8 1.0 C B:CYS95 4.3 31.1 1.0 CA B:CYS95 4.4 30.5 1.0 CA B:THR96 4.4 30.5 1.0 CA A:ASN98 4.5 27.8 1.0 NE2 A:GLN2 4.6 41.7 1.0 N B:CYS95 4.6 28.1 1.0 CB A:PHE99 4.8 33.2 1.0 CA B:GLY94 5.0 28.7 1.0

A.L.Perryman, Q.Zhang, H.H.Soutter, R.Rosenfeld, D.E.Mcree, A.J.Olson, J.E.Elder, C.David Stout. Fragment-Based Screen Against Hiv Protease. Chem.Biol.Drug Des. V. 75 257 2010.
ISSN: ISSN 1747-0277
PubMed: 20659109
DOI: 10.1111/J.1747-0285.2009.00943.X