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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 2yau:

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

Gold Binding Sites:

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 2yau

Go back to Gold Binding Sites List in 2yau
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 2yau

Go back to Gold Binding Sites List in 2yau
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

Reference:

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
Page generated: Sat Dec 12 01:53:25 2020

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