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

Enzymatic activity of 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;

Protein crystallography data

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

Potassium Binding Sites:

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 3kfn

Go back to Potassium Binding Sites List in 3kfn
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 3kfn

Go back to Potassium Binding Sites List in 3kfn
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

Reference:

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
Page generated: Sun Dec 13 23:20:10 2020

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