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Cobalt in PDB 6vs6: Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 3- (Furan-2-Yl)-1-Methyl-1H-Pyrazole-5-Carboxylic Acid (Fragment 2)

Enzymatic activity of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 3- (Furan-2-Yl)-1-Methyl-1H-Pyrazole-5-Carboxylic Acid (Fragment 2)

All present enzymatic activity of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 3- (Furan-2-Yl)-1-Methyl-1H-Pyrazole-5-Carboxylic Acid (Fragment 2):
1.5.1.3;

Protein crystallography data

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 3- (Furan-2-Yl)-1-Methyl-1H-Pyrazole-5-Carboxylic Acid (Fragment 2), PDB code: 6vs6 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) 46.46 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 61.160, 70.579, 71.427, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 22.3

Cobalt Binding Sites:

The binding sites of Cobalt atom in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 3- (Furan-2-Yl)-1-Methyl-1H-Pyrazole-5-Carboxylic Acid (Fragment 2) (pdb code 6vs6). 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 3- (Furan-2-Yl)-1-Methyl-1H-Pyrazole-5-Carboxylic Acid (Fragment 2), PDB code: 6vs6:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in 6vs6

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Cobalt binding site 1 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 3- (Furan-2-Yl)-1-Methyl-1H-Pyrazole-5-Carboxylic Acid (Fragment 2)


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 3- (Furan-2-Yl)-1-Methyl-1H-Pyrazole-5-Carboxylic Acid (Fragment 2) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Co202

b:19.2
occ:1.00
 O B:HOH372 2.1 19.0 1.0
NE2 A:HIS157 2.1 19.2 1.0
O B:HOH313 2.1 18.6 1.0
O B:HOH373 2.1 18.8 1.0
NE2 B:HIS38 2.1 17.6 1.0
O B:HOH333 2.2 16.7 1.0
CE1 A:HIS157 3.0 20.0 1.0
CD2 A:HIS157 3.1 17.4 1.0
CD2 B:HIS38 3.1 20.6 1.0
CE1 B:HIS38 3.1 20.5 1.0
OE2 B:GLU90 3.7 20.1 1.0
O B:ILE34 3.8 16.2 1.0
OG1 A:THR108 4.1 21.3 1.0
ND1 A:HIS157 4.2 23.8 1.0
O B:MET36 4.2 13.2 1.0
O B:HOH352 4.2 53.5 1.0
CG A:HIS157 4.2 21.3 1.0
OE1 B:GLU90 4.2 20.5 1.0
ND1 B:HIS38 4.2 21.1 1.0
CG B:HIS38 4.2 17.7 1.0
CD B:GLU90 4.3 21.0 1.0
O B:GLU33 4.4 16.2 1.0
O B:HOH383 4.5 23.4 1.0
O A:ARG158 4.6 38.2 1.0
C B:ILE34 4.6 17.6 1.0

Cobalt binding site 2 out of 2 in 6vs6

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Cobalt binding site 2 out of 2 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 3- (Furan-2-Yl)-1-Methyl-1H-Pyrazole-5-Carboxylic Acid (Fragment 2)


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 3- (Furan-2-Yl)-1-Methyl-1H-Pyrazole-5-Carboxylic Acid (Fragment 2) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Co203

b:24.1
occ:1.00
 O A:HOH340 1.8 23.6 1.0
O B:HOH388 1.9 34.1 1.0
NE2 A:HIS38 2.1 14.7 1.0
O B:HOH351 2.2 22.8 1.0
O A:HOH327 2.3 18.2 1.0
O A:HOH328 2.4 19.8 1.0
CE1 A:HIS38 3.0 14.4 1.0
CD2 A:HIS38 3.1 12.5 1.0
O B:HOH422 3.8 44.5 1.0
O A:ILE34 3.8 14.8 1.0
OE2 A:GLU90 4.0 24.7 1.0
O A:HOH342 4.0 18.2 1.0
OE1 A:GLU90 4.1 23.5 1.0
ND1 A:HIS38 4.2 13.7 1.0
O A:MET36 4.2 21.5 1.0
CG A:HIS38 4.2 14.0 1.0
CD A:GLU90 4.3 21.8 1.0
O B:ARG158 4.4 23.9 1.0
O A:HOH395 4.4 38.1 1.0
O A:HOH314 4.4 40.7 1.0
O B:SER159 4.5 26.8 1.0
CA B:SER159 4.5 17.3 1.0
CB B:THR108 4.6 19.6 1.0
O A:GLU33 4.6 15.1 1.0
CG2 B:THR108 4.6 21.3 1.0
C A:ILE34 4.7 16.8 1.0
OG1 B:THR108 4.7 20.9 1.0
C B:SER159 5.0 25.7 1.0

Reference:

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
Page generated: Tue Jul 30 19:03:59 2024

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