Magnesium in PDB 2wtz: Mure Ligase of Mycobacterium Tuberculosis

All present enzymatic activity of Mure Ligase of Mycobacterium Tuberculosis:
6.3.2.13;

The structure of Mure Ligase of Mycobacterium Tuberculosis, PDB code: 2wtz was solved by C.Basavannacharya, G.Robertson, T.Munshi, N.H.Keep, S.Bhakta, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.16 / 3.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	76.920, 79.800, 82.920, 111.09, 92.16, 93.98
R / Rfree (%)	19.257 / 25.107

The binding sites of Magnesium atom in the Mure Ligase of Mycobacterium Tuberculosis (pdb code 2wtz). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Mure Ligase of Mycobacterium Tuberculosis, PDB code: 2wtz:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Mure Ligase of Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Mure Ligase of Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1499 b:37.8 occ:1.00 NE2 A:HIS248 2.0 28.2 1.0 O21 A:UAG1498 2.3 40.6 1.0 CD2 A:HIS248 2.9 24.1 1.0 CE1 A:HIS248 3.1 23.9 1.0 OD2 A:ASP247 3.4 14.0 1.0 C27 A:UAG1498 3.5 42.4 1.0 OQ1 A:KCX262 3.7 20.5 1.0 O A:THR154 4.0 8.6 1.0 NZ A:LYS157 4.0 2.0 1.0 CG A:HIS248 4.1 20.2 1.0 ND1 A:HIS248 4.2 22.1 1.0 CG A:ASP247 4.2 15.9 1.0 C26 A:UAG1498 4.2 42.9 1.0 OQ2 A:KCX262 4.3 21.2 1.0 OH A:TYR258 4.5 22.9 1.0 O20 A:UAG1498 4.5 41.3 1.0 CX A:KCX262 4.5 20.4 1.0 CB A:ASP247 4.8 16.1 1.0 C A:THR154 4.9 9.2 1.0 OD1 A:ASP247 4.9 15.9 1.0 CA A:THR154 4.9 9.7 1.0

Magnesium binding site 2 out of 4 in the Mure Ligase of Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Mure Ligase of Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1499 b:33.1 occ:1.00 NE2 B:HIS248 2.1 21.6 1.0 O21 B:UAG1498 2.2 36.7 1.0 CD2 B:HIS248 3.0 18.3 1.0 CE1 B:HIS248 3.1 16.3 1.0 OD2 B:ASP247 3.4 13.1 1.0 C27 B:UAG1498 3.4 36.8 1.0 OQ1 B:KCX262 3.7 18.4 1.0 NZ B:LYS157 4.0 10.9 1.0 O B:THR154 4.0 13.1 1.0 CG B:HIS248 4.2 15.8 1.0 C26 B:UAG1498 4.2 37.9 1.0 ND1 B:HIS248 4.2 14.7 1.0 CG B:ASP247 4.2 14.2 1.0 OQ2 B:KCX262 4.4 17.4 1.0 O20 B:UAG1498 4.4 36.0 1.0 CX B:KCX262 4.5 17.1 1.0 OH B:TYR258 4.5 19.6 1.0 CB B:ASP247 4.9 14.1 1.0 C B:THR154 4.9 12.7 1.0 OD1 B:ASP247 5.0 15.4 1.0 CA B:THR154 5.0 12.9 1.0

Magnesium binding site 3 out of 4 in the Mure Ligase of Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Mure Ligase of Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg1499 b:35.8 occ:1.00 NE2 C:HIS248 2.0 24.5 1.0 O21 C:UAG1498 2.3 42.4 1.0 CD2 C:HIS248 2.9 21.6 1.0 CE1 C:HIS248 3.1 19.5 1.0 OD2 C:ASP247 3.4 17.5 1.0 C27 C:UAG1498 3.5 43.2 1.0 OQ1 C:KCX262 3.7 19.3 1.0 NZ C:LYS157 4.0 9.0 1.0 O C:THR154 4.1 12.5 1.0 CG C:HIS248 4.1 18.4 1.0 ND1 C:HIS248 4.2 17.9 1.0 OQ2 C:KCX262 4.2 21.8 1.0 C26 C:UAG1498 4.2 42.6 1.0 CG C:ASP247 4.3 17.8 1.0 CX C:KCX262 4.4 20.9 1.0 O20 C:UAG1498 4.5 43.0 1.0 OH C:TYR258 4.5 19.5 1.0 CB C:ASP247 4.9 17.2 1.0 C C:THR154 5.0 12.6 1.0

Magnesium binding site 4 out of 4 in the Mure Ligase of Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Mure Ligase of Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg1499 b:38.5 occ:1.00 NE2 D:HIS248 2.1 22.7 1.0 O21 D:UAG1498 2.3 37.5 1.0 CD2 D:HIS248 3.0 17.0 1.0 CE1 D:HIS248 3.1 18.1 1.0 OD2 D:ASP247 3.2 20.3 1.0 C27 D:UAG1498 3.5 38.5 1.0 OQ1 D:KCX262 3.7 22.3 1.0 O D:THR154 3.9 11.1 1.0 NZ D:LYS157 4.1 9.9 1.0 CG D:ASP247 4.1 17.1 1.0 CG D:HIS248 4.1 15.7 1.0 C26 D:UAG1498 4.2 40.9 1.0 ND1 D:HIS248 4.2 15.7 1.0 OQ2 D:KCX262 4.4 21.9 1.0 OH D:TYR258 4.5 19.5 1.0 O20 D:UAG1498 4.5 37.3 1.0 CX D:KCX262 4.5 22.3 1.0 CB D:ASP247 4.7 16.1 1.0 C D:THR154 4.8 11.7 1.0 OD1 D:ASP247 4.9 15.7 1.0 CA D:THR154 4.9 12.2 1.0

C.Basavannacharya, G.Robertson, T.Munshi, N.H.Keep, S.Bhakta. Atp-Dependent Mure Ligase in Mycobacterium Tuberculosis: Biochemical and Structural Characterisation. Tuberculosis(Edinb.) V. 90 16 2010.
ISSN: ISSN 1472-9792
PubMed: 19945347
DOI: 10.1016/J.TUBE.2009.10.007