Potassium in PDB 6zlb: Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with Indole-3-Carbinol

All present enzymatic activity of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with Indole-3-Carbinol:
1.8.1.9;

The structure of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with Indole-3-Carbinol, PDB code: 6zlb was solved by F.Fata, I.Silvestri, D.L.Williams, F.Angelucci, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.00 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	147.754, 101.83, 60.415, 90, 113.09, 90
R / Rfree (%)	16.8 / 20

The binding sites of Potassium atom in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with Indole-3-Carbinol (pdb code 6zlb). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 2 binding sites of Potassium where determined in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with Indole-3-Carbinol, PDB code: 6zlb:
Jump to Potassium binding site number: 1; 2;

Potassium binding site 1 out of 2 in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with Indole-3-Carbinol


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with Indole-3-Carbinol within 5.0Å range: probe atom residue distance (Å) B Occ A:K605 b:20.5 occ:1.00 OE1 A:GLN447 2.7 23.5 1.0 HE22 A:GLN447 3.2 38.6 1.0 CD A:GLN447 3.5 29.9 1.0 NE2 A:GLN447 3.6 32.2 1.0 O A:HOH777 4.3 21.1 1.0 HE21 A:GLN447 4.4 38.6 1.0 HB2 A:GLN447 4.5 25.1 1.0 K A:K606 4.7 25.9 0.5 CG A:GLN447 4.8 25.4 1.0 OH A:TYR451 4.9 25.3 1.0

Potassium binding site 2 out of 2 in the Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with Indole-3-Carbinol


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Thioredoxin Glutathione Reductase From Schistosoma Mansoni in Complex with Indole-3-Carbinol within 5.0Å range: probe atom residue distance (Å) B Occ A:K606 b:25.9 occ:0.53 O A:HOH777 2.8 21.1 1.0 O A:PRO443 2.9 21.6 1.0 HB2 A:GLN447 3.0 25.1 1.0 HB A:ILE446 3.1 23.8 1.0 HA A:PRO443 3.3 26.7 1.0 HG22 A:ILE446 3.3 23.2 1.0 H A:GLN447 3.3 23.0 1.0 HB3 A:PRO443 3.3 30.5 1.0 HG21 A:ILE446 3.6 23.2 1.0 N A:GLN447 3.7 19.2 1.0 C A:PRO443 3.7 20.8 1.0 CG2 A:ILE446 3.7 19.3 1.0 CA A:PRO443 3.8 22.3 1.0 CB A:GLN447 3.8 20.9 1.0 CB A:ILE446 3.9 19.9 1.0 CB A:PRO443 3.9 25.4 1.0 OE1 A:GLN447 4.0 23.5 1.0 HA A:GLN447 4.0 24.2 1.0 CA A:GLN447 4.1 20.2 1.0 HB3 A:GLN447 4.2 25.1 1.0 HB2 A:PRO443 4.3 30.5 1.0 HH21 A:ARG450 4.3 41.4 1.0 C A:ILE446 4.4 18.4 1.0 HD12 A:ILE446 4.6 30.5 1.0 K A:K605 4.7 20.5 1.0 CA A:ILE446 4.7 17.9 1.0 HG23 A:ILE446 4.7 23.2 1.0 NH2 A:ARG450 4.7 34.5 1.0 O A:HOH1126 4.7 35.2 1.0 HH22 A:ARG450 4.8 41.4 1.0 CD A:GLN447 4.8 29.9 1.0 H A:ILE446 4.8 24.3 1.0 CG A:GLN447 4.9 25.4 1.0 N A:VAL444 5.0 19.8 1.0

F.Fata, I.Silvestri, M.Ardini, R.Ippoliti, L.Di Leandro, N.Demitri, M.Polentarutti, A.Di Matteo, H.Lyu, G.R.J.Thatcher, P.A.Petukhov, D.L.Williams, F.Angelucci. Probing the Surface of A Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments. Acs Infect Dis. 2021.
ISSN: ESSN 2373-8227
PubMed: 33950676
DOI: 10.1021/ACSINFECDIS.0C00909