Cobalt in PDB 6vs8: Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with Ethyl 2-Methyl Thiazole-4-Carboxylate(Fragment 3)

All present enzymatic activity of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with Ethyl 2-Methyl Thiazole-4-Carboxylate(Fragment 3):
1.5.1.3;

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with Ethyl 2-Methyl Thiazole-4-Carboxylate(Fragment 3), PDB code: 6vs8 was solved by J.A.Ribeiro, M.V.B.Dias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.94 / 1.83
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.278, 70.779, 72.108, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 22.1

The binding sites of Cobalt atom in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with Ethyl 2-Methyl Thiazole-4-Carboxylate(Fragment 3) (pdb code 6vs8). 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 Ethyl 2-Methyl Thiazole-4-Carboxylate(Fragment 3), PDB code: 6vs8:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with Ethyl 2-Methyl Thiazole-4-Carboxylate(Fragment 3)


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 Ethyl 2-Methyl Thiazole-4-Carboxylate(Fragment 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Co201 b:20.1 occ:1.00 NE2 A:HIS38 2.1 18.5 1.0 O A:HOH393 2.1 18.5 1.0 O A:HOH316 2.1 18.2 1.0 O A:HOH357 2.1 19.0 1.0 NE2 B:HIS157 2.1 16.0 1.0 O A:HOH351 2.2 19.3 1.0 CD2 A:HIS38 3.0 16.0 1.0 CE1 B:HIS157 3.1 23.3 1.0 CD2 B:HIS157 3.1 15.0 1.0 CE1 A:HIS38 3.1 23.0 1.0 OE1 A:GLU90 3.8 22.6 1.0 O A:ILE34 3.8 15.4 1.0 O A:MET36 4.1 15.0 1.0 OG1 B:THR108 4.1 14.7 0.5 CG A:HIS38 4.2 20.8 1.0 OE2 A:GLU90 4.2 26.5 1.0 ND1 A:HIS38 4.2 15.6 1.0 ND1 B:HIS157 4.2 18.3 1.0 CG B:HIS157 4.3 19.4 1.0 CD A:GLU90 4.3 25.9 1.0 O B:ARG158 4.4 27.5 1.0 O A:GLU33 4.4 15.9 1.0 O A:HOH359 4.6 26.8 1.0 C A:ILE34 4.7 17.0 1.0

Cobalt binding site 2 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with Ethyl 2-Methyl Thiazole-4-Carboxylate(Fragment 3)


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 Ethyl 2-Methyl Thiazole-4-Carboxylate(Fragment 3) within 5.0Å range: probe atom residue distance (Å) B Occ B:Co201 b:24.8 occ:1.00 O B:HOH381 2.0 26.6 1.0 O A:HOH352 2.0 18.0 1.0 NE2 B:HIS38 2.1 19.2 1.0 O B:HOH315 2.1 20.5 1.0 O B:HOH321 2.2 21.8 1.0 O B:HOH337 2.3 19.3 1.0 CE1 B:HIS38 3.0 18.1 1.0 CD2 B:HIS38 3.2 17.9 1.0 O B:HOH332 3.5 29.6 1.0 O B:ILE34 3.8 14.6 1.0 OE1 B:GLU90 3.9 20.8 1.0 OE2 B:GLU90 4.0 25.0 1.0 O B:MET36 4.1 17.4 1.0 ND1 B:HIS38 4.1 20.0 1.0 O A:HOH437 4.3 40.5 1.0 CD B:GLU90 4.3 25.8 1.0 O B:HOH417 4.3 29.6 1.0 CG B:HIS38 4.3 17.2 1.0 O A:ARG158 4.4 19.6 1.0 O B:GLU33 4.5 22.0 1.0 OG1 A:THR108 4.6 22.6 1.0 CB A:THR108 4.7 20.2 1.0 O B:HOH309 4.7 40.1 1.0 C B:ILE34 4.7 16.1 1.0 CA A:SER159 4.8 26.0 1.0 CG2 A:THR108 4.8 20.5 1.0 O A:SER159 4.9 34.5 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