Chlorine 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:

Gold

(Au)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Structure of the Leishmania Infantum Tryopanothione Reductase in Complex with Auranofin, PDB code: 2yau:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1489 b:30.9 occ:0.50 AU A:AU600 2.5 78.9 0.4 S A:TS8650 3.1 73.6 0.7 CE1 B:HIS461 3.4 69.6 1.0 CG2 A:VAL53 3.4 68.8 1.0 SG A:CYS52 3.4 71.5 1.0 ND1 B:HIS461 3.8 69.0 1.0 SG A:CYS57 3.9 71.8 1.0 OG A:SER14 4.0 68.4 1.0 CG2 A:THR335 4.0 67.4 1.0 C1 A:TS8650 4.3 76.1 0.7 NE2 B:HIS461 4.3 70.1 1.0 CA A:VAL53 4.4 68.2 1.0 N A:VAL53 4.5 68.5 1.0 CB A:VAL53 4.5 68.3 1.0 C2 A:TS8650 4.5 76.6 0.7 CG2 A:VAL58 4.7 67.1 1.0 C A:CYS52 4.8 68.8 1.0 CG B:HIS461 4.9 69.0 1.0 O A:CYS52 4.9 68.9 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1489 b:25.9 occ:0.50 AU B:AU600 2.5 78.2 0.4 S B:TS8650 3.1 77.7 0.7 SG B:CYS52 3.2 72.3 1.0 CG2 B:VAL53 3.4 69.0 1.0 OG B:SER14 3.5 68.1 1.0 CG2 B:THR335 3.5 67.5 1.0 SG B:CYS57 4.1 71.9 1.0 CB B:CYS52 4.1 69.5 1.0 CE1 A:HIS461 4.1 69.5 1.0 N B:VAL53 4.3 68.8 1.0 ND1 A:HIS461 4.3 69.0 1.0 OG1 B:THR335 4.4 68.1 1.0 CA B:VAL53 4.5 68.5 1.0 C1 B:TS8650 4.5 78.9 0.7 CB B:THR335 4.5 67.8 1.0 C B:CYS52 4.6 69.1 1.0 CB B:VAL53 4.6 68.7 1.0 CB B:SER14 4.6 67.9 1.0 NE2 A:HIS461 4.7 69.8 1.0 O B:CYS52 4.9 69.2 1.0 C2 B:TS8650 5.0 79.3 0.7

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