Gold in PDB 2yau: X-Ray Structure of the Leishmania Infantum Tryopanothione Reductase in Complex with Auranofin

All present enzymatic activity of X-Ray Structure of the Leishmania Infantum Tryopanothione Reductase in Complex with Auranofin:
1.8.1.12;

The structure of X-Ray Structure of the Leishmania Infantum Tryopanothione Reductase in Complex with Auranofin, PDB code: 2yau was solved by P.Baiocco, A.Ilari, G.Colotti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 3.50
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	103.058, 103.058, 191.604, 90.00, 90.00, 90.00
R / Rfree (%)	26.704 / 31.912

The structure of X-Ray Structure of the Leishmania Infantum Tryopanothione Reductase in Complex with Auranofin also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Gold atom in the X-Ray Structure of the Leishmania Infantum Tryopanothione Reductase in Complex with Auranofin (pdb code 2yau). This binding sites where shown within 5.0 Angstroms radius around Gold atom.
In total 2 binding sites of Gold where determined in the X-Ray Structure of the Leishmania Infantum Tryopanothione Reductase in Complex with Auranofin, PDB code: 2yau:
Jump to Gold binding site number: 1; 2;

Gold binding site 1 out of 2 in the X-Ray Structure of the Leishmania Infantum Tryopanothione Reductase in Complex with Auranofin


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 1 of X-Ray Structure of the Leishmania Infantum Tryopanothione Reductase in Complex with Auranofin within 5.0Å range: probe atom residue distance (Å) B Occ A:Au600 b:78.9 occ:0.40 SG A:CYS52 2.1 71.5 1.0 SG A:CYS57 2.1 71.8 1.0 CL A:CL1489 2.5 30.9 0.5 CB A:CYS57 3.0 68.8 1.0 ND1 B:HIS461 3.2 69.0 1.0 O B:HIS461 3.5 67.8 1.0 OG1 A:THR335 3.5 67.8 1.0 CG2 A:THR335 3.6 67.4 1.0 CE1 B:HIS461 3.7 69.6 1.0 CB A:CYS52 3.8 69.2 1.0 CB A:THR335 3.9 67.7 1.0 O A:CYS52 4.2 68.9 1.0 CG B:HIS461 4.3 69.0 1.0 CA A:CYS57 4.3 68.8 1.0 C A:CYS52 4.3 68.8 1.0 N A:CYS57 4.6 68.6 1.0 CA A:CYS52 4.7 69.2 1.0 C B:HIS461 4.7 67.8 1.0 N A:VAL53 4.7 68.5 1.0 CB B:HIS461 4.8 68.3 1.0 NE2 B:HIS461 4.8 70.1 1.0 OG A:SER14 4.8 68.4 1.0 C A:CYS57 4.9 68.2 1.0 N A:VAL58 4.9 67.6 1.0 CG2 A:VAL58 5.0 67.1 1.0 N3 A:FAD500 5.0 91.4 1.0

Gold binding site 2 out of 2 in the X-Ray Structure of the Leishmania Infantum Tryopanothione Reductase in Complex with Auranofin


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 2 of X-Ray Structure of the Leishmania Infantum Tryopanothione Reductase in Complex with Auranofin within 5.0Å range: probe atom residue distance (Å) B Occ B:Au600 b:78.2 occ:0.40 SG B:CYS57 2.1 71.9 1.0 SG B:CYS52 2.1 72.3 1.0 CL B:CL1489 2.5 25.9 0.5 CB B:CYS57 3.0 69.0 1.0 O A:HIS461 3.4 68.1 1.0 ND1 A:HIS461 3.5 69.0 1.0 OG1 B:THR335 3.5 68.1 1.0 CG2 B:THR335 3.6 67.5 1.0 CB B:CYS52 3.8 69.5 1.0 CB B:THR335 3.9 67.8 1.0 CE1 A:HIS461 4.0 69.5 1.0 CA B:CYS57 4.3 68.9 1.0 CG A:HIS461 4.3 69.0 1.0 O B:CYS52 4.5 69.2 1.0 C B:CYS52 4.6 69.1 1.0 C A:HIS461 4.6 68.0 1.0 N B:CYS57 4.6 68.7 1.0 CB A:HIS461 4.7 68.4 1.0 S B:TS8650 4.7 77.7 0.7 CA B:CYS52 4.8 69.5 1.0 C B:CYS57 4.9 68.4 1.0 N B:VAL58 4.9 67.9 1.0 NE2 A:HIS461 4.9 69.8 1.0 OG B:SER14 5.0 68.1 1.0

A.Ilari, P.Baiocco, L.Messori, A.Fiorillo, A.Boffi, M.Gramiccia, T.Di Muccio, G.Colotti. A Gold-Containing Drug Against Parasitic Polyamine Metabolism: the X-Ray Structure of Trypanothione Reductase From Leishmania Infantum in Complex with Auranofin Reveals A Dual Mechanism of Enzyme Inhibition. Amino Acids V. 42 803 2012.
ISSN: ISSN 0939-4451
PubMed: 21833767
DOI: 10.1007/S00726-011-0997-9