Antimony in PDB 2w0h: X Ray Structure of Leishmania Infantum Trypanothione Reductase in Complex with Antimony and Nadph

All present enzymatic activity of X Ray Structure of Leishmania Infantum Trypanothione Reductase in Complex with Antimony and Nadph:
1.8.1.12;

The structure of X Ray Structure of Leishmania Infantum Trypanothione Reductase in Complex with Antimony and Nadph, PDB code: 2w0h was solved by P.Baiocco, G.Colotti, S.Franceschini, A.Ilari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	103.14 / 3.00
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	102.945, 102.945, 193.129, 90.00, 90.00, 90.00
R / Rfree (%)	23.8 / 26.2

The binding sites of Antimony atom in the X Ray Structure of Leishmania Infantum Trypanothione Reductase in Complex with Antimony and Nadph (pdb code 2w0h). This binding sites where shown within 5.0 Angstroms radius around Antimony atom.
In total 2 binding sites of Antimony where determined in the X Ray Structure of Leishmania Infantum Trypanothione Reductase in Complex with Antimony and Nadph, PDB code: 2w0h:
Jump to Antimony binding site number: 1; 2;

Antimony binding site 1 out of 2 in the X Ray Structure of Leishmania Infantum Trypanothione Reductase in Complex with Antimony and Nadph


Mono view


Stereo pair view

A full contact list of Antimony with other atoms in the Sb binding site number 1 of X Ray Structure of Leishmania Infantum Trypanothione Reductase in Complex with Antimony and Nadph within 5.0Å range: probe atom residue distance (Å) B Occ A:Sb1487 b:55.4 occ:0.50 CB A:CYS57 2.4 59.8 1.0 SG A:CYS52 2.8 65.8 1.0 SG A:CYS57 3.0 60.5 1.0 OG1 A:THR335 3.0 69.5 1.0 ND1 B:HIS461 3.2 69.2 1.0 CB A:CYS52 3.3 65.1 1.0 CB A:THR335 3.6 70.0 1.0 CE1 B:HIS461 3.6 69.2 1.0 CA A:CYS52 3.7 65.0 1.0 CA A:CYS57 3.7 59.8 1.0 C10 A:FAD1486 3.7 55.6 1.0 N1 A:FAD1486 3.8 55.5 1.0 C4X A:FAD1486 3.8 55.5 1.0 C2 A:FAD1486 3.9 55.6 1.0 N A:CYS57 3.9 60.1 1.0 C4 A:FAD1486 4.0 55.5 1.0 N3 A:FAD1486 4.0 55.6 1.0 O2' A:FAD1486 4.1 58.5 1.0 CG2 A:THR335 4.2 69.8 1.0 C2' A:FAD1486 4.2 58.3 1.0 O A:CYS52 4.3 64.7 1.0 N10 A:FAD1486 4.3 55.9 1.0 C A:CYS52 4.4 64.7 1.0 CG B:HIS461 4.5 69.5 1.0 N5 A:FAD1486 4.5 55.5 1.0 O2 A:FAD1486 4.5 55.6 1.0 O4 A:FAD1486 4.6 55.7 1.0 C A:CYS57 4.6 59.4 1.0 N A:VAL58 4.7 58.8 1.0 N A:CYS52 4.8 65.4 1.0 NE2 B:HIS461 4.9 69.5 1.0 CA A:THR335 4.9 70.0 1.0 C1' A:FAD1486 4.9 57.0 1.0 C9A A:FAD1486 4.9 55.6 1.0 C5X A:FAD1486 5.0 55.5 1.0

Antimony binding site 2 out of 2 in the X Ray Structure of Leishmania Infantum Trypanothione Reductase in Complex with Antimony and Nadph


Mono view


Stereo pair view

A full contact list of Antimony with other atoms in the Sb binding site number 2 of X Ray Structure of Leishmania Infantum Trypanothione Reductase in Complex with Antimony and Nadph within 5.0Å range: probe atom residue distance (Å) B Occ B:Sb1487 b:52.0 occ:0.50 CB B:CYS57 2.4 59.8 1.0 SG B:CYS52 2.9 65.7 1.0 OG1 B:THR335 2.9 69.6 1.0 SG B:CYS57 3.0 60.5 1.0 ND1 A:HIS461 3.1 68.9 1.0 CB B:CYS52 3.3 65.1 1.0 CB B:THR335 3.5 70.0 1.0 CE1 A:HIS461 3.5 68.8 1.0 N1 B:FAD1486 3.8 55.4 1.0 C10 B:FAD1486 3.8 55.5 1.0 CA B:CYS57 3.8 59.8 1.0 CA B:CYS52 3.8 65.0 1.0 C4X B:FAD1486 3.8 55.4 1.0 C2 B:FAD1486 3.8 55.5 1.0 O2' B:FAD1486 3.9 58.9 1.0 N3 B:FAD1486 3.9 55.5 1.0 C4 B:FAD1486 3.9 55.4 1.0 N B:CYS57 4.0 60.1 1.0 CG2 B:THR335 4.1 69.8 1.0 C2' B:FAD1486 4.2 58.5 1.0 CG A:HIS461 4.4 69.3 1.0 N10 B:FAD1486 4.4 55.8 1.0 O B:CYS52 4.4 64.7 1.0 O2 B:FAD1486 4.4 55.5 1.0 C B:CYS52 4.5 64.7 1.0 N5 B:FAD1486 4.5 55.5 1.0 O4 B:FAD1486 4.6 55.5 1.0 C B:CYS57 4.7 59.4 1.0 N B:VAL58 4.8 58.8 1.0 CA B:THR335 4.8 70.0 1.0 NE2 A:HIS461 4.8 69.0 1.0 CB A:HIS461 4.9 69.4 1.0 N B:CYS52 4.9 65.4 1.0 C1' B:FAD1486 5.0 57.2 1.0 C9A B:FAD1486 5.0 55.5 1.0

P.Baiocco, G.Colotti, S.Franceschini, A.Ilari. Molecular Basis of Antimony Treatment in Leishmaniasis. J.Med.Chem. V. 52 2603 2009.
ISSN: ISSN 0022-2623
PubMed: 19317451
DOI: 10.1021/JM900185Q