Cobalt in PDB 6nne: Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Diaverdine

All present enzymatic activity of Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Diaverdine:
1.5.1.3;

The structure of Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Diaverdine, PDB code: 6nne was solved by J.A.Ribeiro, S.M.Chavez-Pacheco, M.V.B.Dias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.35 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.663, 72.175, 72.381, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 21.9

The binding sites of Cobalt atom in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Diaverdine (pdb code 6nne). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Diaverdine, PDB code: 6nne:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Diaverdine


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 Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Diaverdine within 5.0Å range: probe atom residue distance (Å) B Occ A:Co201 b:19.8 occ:1.00 O B:HOH362 2.1 25.7 1.0 O A:HOH363 2.1 20.4 1.0 NE2 B:HIS157 2.1 20.5 1.0 O A:HOH358 2.1 17.5 1.0 NE2 A:HIS38 2.1 18.7 1.0 O A:HOH317 2.2 20.8 1.0 CE1 B:HIS157 3.0 27.8 1.0 CD2 B:HIS157 3.1 18.9 1.0 CD2 A:HIS38 3.1 19.8 1.0 CE1 A:HIS38 3.1 19.2 1.0 O A:ILE34 3.9 16.3 1.0 OE1 A:GLU90 3.9 24.6 1.0 OG1 B:THR108 4.0 25.9 0.8 OE2 A:GLU90 4.1 30.4 1.0 ND1 B:HIS157 4.2 24.9 1.0 O A:MET36 4.2 20.0 1.0 CG B:HIS157 4.2 23.5 1.0 ND1 A:HIS38 4.2 20.6 1.0 CG A:HIS38 4.3 18.1 1.0 CD A:GLU90 4.3 30.0 1.0 O B:ARG158 4.4 45.1 1.0 O A:GLU33 4.5 19.9 1.0 O A:HOH368 4.6 25.6 1.0 C A:ILE34 4.7 18.1 1.0 CA B:SER159 5.0 77.3 1.0

Cobalt binding site 2 out of 2 in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Diaverdine


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 Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Diaverdine within 5.0Å range: probe atom residue distance (Å) B Occ B:Co201 b:25.9 occ:1.00 O A:HOH399 1.5 22.5 1.0 O B:HOH372 2.0 28.0 1.0 NE2 B:HIS38 2.1 23.9 1.0 O B:HOH313 2.1 22.5 1.0 O B:HOH368 2.1 28.6 1.0 O B:HOH328 2.2 21.6 1.0 CD2 B:HIS38 3.0 19.5 1.0 CE1 B:HIS38 3.1 19.1 1.0 OE2 B:GLU90 3.8 26.1 1.0 O A:HOH352 3.8 31.8 1.0 O B:ILE34 3.8 19.5 1.0 OE1 B:GLU90 4.1 33.2 1.0 O B:MET36 4.2 19.2 1.0 ND1 B:HIS38 4.2 21.2 1.0 CG B:HIS38 4.2 16.8 1.0 CD B:GLU90 4.2 31.1 1.0 O A:ARG158 4.3 26.0 1.0 O B:HOH332 4.5 45.7 1.0 O B:GLU33 4.6 23.4 1.0 OG1 A:THR108 4.6 26.3 1.0 CB A:THR108 4.7 25.4 1.0 O A:HOH353 4.7 38.6 1.0 C B:ILE34 4.7 16.3 1.0 CG2 A:THR108 4.8 32.6 1.0 CA A:SER159 4.9 29.0 1.0

J.A.Ribeiro, S.M.Chavez-Pacheco, G.S.De Oliveira, C.D.S.Silva, J.H.P.Giudice, G.A.Libreros-Zuniga, M.V.B.Dias. Crystal Structures of the Closed Form of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with Dihydrofolate and Antifolates. Acta Crystallogr D Struct V. 75 682 2019BIOL.
ISSN: ISSN 2059-7983
PubMed: 31282477
DOI: 10.1107/S205979831900901X