Arsenic in PDB 5e93: Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0071

All present enzymatic activity of Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0071:
1.3.98.1;

The structure of Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0071, PDB code: 5e93 was solved by J.R.Rocha, D.K.Inaoka, J.Cheleski, T.Shiba, S.Harada, C.A.Montanari, K.Kita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.41
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.325, 71.789, 124.343, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 16.8

The structure of Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0071 also contains other interesting chemical elements:

Cobalt

(Co)

4 atoms

The binding sites of Arsenic atom in the Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0071 (pdb code 5e93). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0071, PDB code: 5e93:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0071


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0071 within 5.0Å range: probe atom residue distance (Å) B Occ A:As421 b:33.6 occ:1.00 AS A:CAC421 0.0 33.6 1.0 C2 A:CAC421 1.8 15.1 1.0 O1 A:CAC421 1.8 33.5 1.0 C1 A:CAC421 1.9 22.8 1.0 O2 A:CAC421 1.9 32.3 1.0 OD2 A:ASP28 3.5 12.4 1.0 O A:HOH738 3.8 28.5 1.0 O A:HOH531 3.8 39.4 1.0 OD1 A:ASP28 3.9 14.2 1.0 O3 A:GOL403 3.9 44.1 1.0 O A:HOH785 4.0 27.3 1.0 O A:HOH508 4.1 27.8 1.0 CG A:ASP28 4.1 13.6 1.0 O A:HOH595 4.2 13.1 1.0 O A:HOH776 4.7 32.3 1.0 O A:HOH561 4.7 20.4 1.0 C3 A:GOL403 4.8 41.5 1.0 C2 A:GOL403 4.9 41.5 1.0 O A:HOH743 5.0 23.6 1.0 O2 A:GOL403 5.0 46.8 1.0

Arsenic binding site 2 out of 2 in the Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0071


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0071 within 5.0Å range: probe atom residue distance (Å) B Occ A:As422 b:35.5 occ:1.00 AS A:CAC422 0.0 35.5 1.0 O1 A:CAC422 1.8 21.6 1.0 C2 A:CAC422 1.9 22.1 1.0 O2 A:CAC422 1.9 35.9 1.0 C1 A:CAC422 2.0 31.5 1.0 O A:HOH587 3.9 27.5 1.0 O A:HOH574 3.9 33.8 1.0 O A:HOH803 4.7 35.5 1.0 O A:HOH708 4.9 35.0 1.0

J.R.Rocha, J.Cheleski, D.K.Inaoka, L.A.Avelar, J.F.R.Ribeiro, H.J.Wiggers, S.Albuquerque, T.Shiba, S.Harada, K.Kita, A.B.F.Silva, C.A.Montanari. Exploring Trypanosoma Cruzi Dihydroorotate Dehydrogenase Active Site Plasticity For the Discovery of Potent and Selective Inhibitors with Trypanocidal Activity To Be Published.