Cobalt in PDB 6vv6: Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113

All present enzymatic activity of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113:
1.5.1.3;

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113, PDB code: 6vv6 was solved by J.A.Ribeiro, M.V.B.Dias, S.M.Chaves-Pacheco, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.35 / 2.24
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.681, 71.812, 72.041, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 24.9

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Cobalt atom in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113 (pdb code 6vv6). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113, PDB code: 6vv6:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113 within 5.0Å range: probe atom residue distance (Å) B Occ A:Co201 b:24.3 occ:1.00 O A:HOH313 1.8 24.2 1.0 NE2 A:HIS38 1.9 18.4 1.0 NE2 B:HIS157 2.0 24.3 1.0 O B:HOH312 2.1 21.9 1.0 CE1 A:HIS38 2.9 21.8 1.0 CE1 B:HIS157 2.9 25.0 1.0 CD2 A:HIS38 3.0 17.3 1.0 CD2 B:HIS157 3.1 24.4 1.0 O A:ILE34 3.7 15.6 1.0 OE1 A:GLU90 3.7 17.6 1.0 OE2 A:GLU90 3.9 18.3 1.0 ND1 A:HIS38 4.0 19.7 1.0 CG A:HIS38 4.1 18.1 1.0 ND1 B:HIS157 4.1 19.8 1.0 OG1 B:THR108 4.1 28.4 1.0 O A:MET36 4.1 21.4 1.0 CG B:HIS157 4.2 24.5 1.0 CD A:GLU90 4.2 18.5 1.0 O A:GLU33 4.4 18.4 1.0 C A:ILE34 4.6 19.2 1.0 O B:ARG158 4.7 44.2 1.0

Cobalt binding site 2 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with JEB113 within 5.0Å range: probe atom residue distance (Å) B Occ B:Co201 b:24.9 occ:1.00 O B:HOH310 2.0 17.1 1.0 NE2 B:HIS38 2.1 17.3 1.0 O B:HOH306 2.1 20.0 1.0 O A:HOH321 3.0 22.1 1.0 CE1 B:HIS38 3.0 18.3 1.0 CD2 B:HIS38 3.1 17.8 1.0 O B:ILE34 3.7 19.6 1.0 O A:ARG158 4.0 24.2 1.0 O B:MET36 4.1 14.8 1.0 ND1 B:HIS38 4.1 17.4 1.0 CG B:HIS38 4.2 16.3 1.0 O B:GLU33 4.3 19.6 1.0 OE1 B:GLU90 4.3 26.6 1.0 CG2 A:THR108 4.5 20.9 1.0 CB A:THR108 4.5 21.5 1.0 CA A:SER159 4.5 18.3 1.0 O B:HOH319 4.6 22.5 1.0 C B:ILE34 4.6 16.5 1.0 CD B:GLU90 4.6 26.1 1.0 OG1 A:THR108 4.7 23.5 1.0 OE2 B:GLU90 4.7 26.1 1.0 O A:SER159 4.8 20.6 1.0 C A:ARG158 4.9 24.3 1.0 C A:SER159 4.9 20.4 1.0

J.A.Ribeiro, A.Hammer, G.A.Libreros-Zuniga, S.M.Chavez-Pacheco, P.Tyrakis, G.S.De Oliveira, T.Kirkman, J.El Bakali, S.A.Rocco, M.L.Sforca, R.Parise-Filho, A.G.Coyne, T.L.Blundell, C.Abell, M.V.B.Dias. Using A Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase Frommycobacterium Tuberculosis. Acs Infect Dis. V. 6 2192 2020.
ISSN: ESSN 2373-8227
PubMed: 32603583
DOI: 10.1021/ACSINFECDIS.0C00263