Cobalt in PDB 5ea9: Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0130

All present enzymatic activity of Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0130:
1.3.98.1;

The structure of Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0130, PDB code: 5ea9 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 / 1.71
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.284, 71.863, 124.264, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 22.1

The binding sites of Cobalt atom in the Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0130 (pdb code 5ea9). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 3 binding sites of Cobalt where determined in the Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0130, PDB code: 5ea9:
Jump to Cobalt binding site number: 1; 2; 3;

Cobalt binding site 1 out of 3 in the Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0130


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0130 within 5.0Å range: probe atom residue distance (Å) B Occ B:Co409 b:10.1 occ:1.00 CO B:NCO409 0.0 10.1 1.0 N3 B:NCO409 2.0 10.2 1.0 N5 B:NCO409 2.0 10.9 1.0 N2 B:NCO409 2.1 11.3 1.0 N4 B:NCO409 2.1 11.8 1.0 N1 B:NCO409 2.1 10.9 1.0 N6 B:NCO409 2.1 11.0 1.0 O B:GLN275 3.8 7.0 1.0 O B:GLU276 4.2 8.2 1.0 O B:HOH689 4.2 29.5 1.0 O B:HOH668 4.3 15.9 1.0 O B:HOH718 4.3 26.8 1.0 O B:HOH692 4.4 24.7 1.0 O B:HOH717 4.5 27.3 1.0 C B:GLU276 4.9 7.9 1.0

Cobalt binding site 2 out of 3 in the Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0130


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0130 within 5.0Å range: probe atom residue distance (Å) B Occ B:Co410 b:22.5 occ:0.50 CO B:NCO410 0.0 22.5 0.5 N3 B:NCO410 2.0 23.8 0.5 N5 B:NCO410 2.0 22.2 0.5 N1 B:NCO410 2.0 24.4 0.5 N6 B:NCO410 2.0 22.8 0.5 N4 B:NCO410 2.0 22.5 0.5 N2 B:NCO410 2.0 21.2 0.5 N4 B:NCO410 2.1 24.6 0.5 N2 B:NCO410 2.7 23.9 0.5 CO B:NCO410 3.3 22.5 0.5 N5 B:NCO410 3.4 23.1 0.5 O B:HOH722 4.2 25.5 1.0 N3 B:NCO410 4.3 22.2 0.5 O B:HOH728 4.8 27.0 1.0 N1 B:NCO410 4.8 22.3 0.5

Cobalt binding site 3 out of 3 in the Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0130


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of Crystal Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with NEQ0130 within 5.0Å range: probe atom residue distance (Å) B Occ B:Co410 b:22.5 occ:0.50 CO B:NCO410 0.0 22.5 0.5 N3 B:NCO410 2.0 22.2 0.5 N6 B:NCO410 2.0 23.7 0.5 N4 B:NCO410 2.0 24.6 0.5 N1 B:NCO410 2.0 22.3 0.5 N2 B:NCO410 2.0 23.9 0.5 N5 B:NCO410 2.0 23.1 0.5 N3 B:NCO410 2.3 23.8 0.5 N6 B:NCO410 2.6 22.8 0.5 CO B:NCO410 3.3 22.5 0.5 N2 B:NCO410 3.5 21.2 0.5 O B:HOH728 4.2 27.0 1.0 N1 B:NCO410 4.2 24.4 0.5 OD1 B:ASP203 4.3 16.9 1.0 OD2 B:ASP203 4.3 14.5 1.0 CG B:ASP203 4.6 13.8 1.0 N4 B:NCO410 4.9 22.5 0.5 O B:HOH722 4.9 25.5 1.0 N5 B:NCO410 5.0 22.2 0.5

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.