Magnesium in PDB 6ee1: Crystal Structure of Mycobacterium Tuberculosis ICL2 in Complex with Acetyl-Coa

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis ICL2 in Complex with Acetyl-Coa:
4.1.3.1;

The structure of Crystal Structure of Mycobacterium Tuberculosis ICL2 in Complex with Acetyl-Coa, PDB code: 6ee1 was solved by G.Bashiri, R.Bhusal, I.Leung, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.92 / 2.36
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	105.475, 169.972, 106.425, 90.00, 95.26, 90.00
R / Rfree (%)	19.8 / 23.2

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Tuberculosis ICL2 in Complex with Acetyl-Coa (pdb code 6ee1). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Mycobacterium Tuberculosis ICL2 in Complex with Acetyl-Coa, PDB code: 6ee1:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis ICL2 in Complex with Acetyl-Coa


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis ICL2 in Complex with Acetyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg802 b:30.0 occ:1.00 O A:ALA450 2.3 46.5 1.0 OE1 A:GLN482 2.3 44.3 1.0 O A:HOH1041 2.4 44.6 1.0 O A:ALA453 2.4 49.4 1.0 O A:HOH1021 2.6 54.3 1.0 CD A:GLN482 3.3 45.8 1.0 C A:ALA450 3.4 44.3 1.0 C A:ALA453 3.7 46.8 1.0 NE2 A:GLN482 3.7 48.2 1.0 O A:HOH1046 3.9 49.8 1.0 CD1 A:ILE37 3.9 53.9 1.0 CA A:ALA450 4.1 46.5 1.0 N A:PRO451 4.3 47.5 1.0 N A:ALA453 4.4 47.0 1.0 O A:HOH952 4.4 50.5 1.0 CA A:PRO451 4.4 46.1 1.0 CB A:ALA450 4.5 49.2 1.0 N A:ASP454 4.6 46.4 1.0 CA A:ALA453 4.6 46.6 1.0 CA A:ASP454 4.6 45.8 1.0 CG A:GLN482 4.7 46.9 1.0 C A:PRO451 4.7 48.8 1.0 O A:GLY36 4.8 59.2 1.0 N A:PHE452 4.9 47.5 1.0 C A:ASP454 4.9 42.3 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis ICL2 in Complex with Acetyl-Coa


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis ICL2 in Complex with Acetyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg802 b:30.0 occ:1.00 O B:ALA450 2.2 48.4 1.0 NE2 B:GLN482 2.2 49.9 1.0 O B:HOH994 2.4 61.4 1.0 O B:HOH1006 2.4 46.9 1.0 O B:ALA453 2.4 54.2 1.0 CD B:GLN482 3.3 57.7 1.0 C B:ALA450 3.3 50.1 1.0 OE1 B:GLN482 3.5 57.1 1.0 C B:ALA453 3.6 53.0 1.0 O B:HOH1019 3.7 58.1 1.0 CD1 B:ILE37 4.0 53.5 1.0 CA B:ALA450 4.1 51.9 1.0 N B:PRO451 4.3 48.5 1.0 O B:HOH978 4.3 63.3 1.0 N B:ALA453 4.4 49.8 1.0 CA B:PRO451 4.4 51.8 1.0 CB B:ALA450 4.4 54.3 1.0 N B:ASP454 4.6 52.1 1.0 CA B:ALA453 4.6 54.9 1.0 CG B:GLN482 4.6 57.3 1.0 CA B:ASP454 4.6 49.2 1.0 C B:PRO451 4.7 51.9 1.0 O B:HOH911 4.8 46.6 1.0 N B:PHE452 4.9 52.4 1.0 C B:ASP454 4.9 48.3 1.0 O B:GLY36 4.9 62.2 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis ICL2 in Complex with Acetyl-Coa


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Mycobacterium Tuberculosis ICL2 in Complex with Acetyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg802 b:30.0 occ:1.00 O C:ALA450 2.2 51.9 1.0 NE2 C:GLN482 2.2 38.7 1.0 O C:ALA453 2.5 59.9 1.0 O C:HOH1021 2.5 46.9 1.0 O C:HOH1012 2.6 54.3 1.0 C C:ALA450 3.3 49.2 1.0 CD C:GLN482 3.3 47.2 1.0 OE1 C:GLN482 3.6 52.5 1.0 C C:ALA453 3.7 53.5 1.0 O C:HOH1036 3.8 50.4 1.0 CA C:ALA450 4.0 50.5 1.0 CD1 C:ILE37 4.0 59.4 1.0 N C:PRO451 4.2 49.6 1.0 N C:ALA453 4.3 51.0 1.0 CB C:ALA450 4.4 52.1 1.0 CA C:PRO451 4.4 48.6 1.0 CA C:ALA453 4.6 53.5 1.0 N C:ASP454 4.6 51.8 1.0 O C:HOH926 4.6 43.7 1.0 CG C:GLN482 4.6 47.6 1.0 CA C:ASP454 4.7 50.4 1.0 C C:PRO451 4.7 51.2 1.0 N C:PHE452 4.9 53.5 1.0 O C:GLY36 4.9 67.0 1.0 C C:ASP454 5.0 47.6 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis ICL2 in Complex with Acetyl-Coa


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Mycobacterium Tuberculosis ICL2 in Complex with Acetyl-Coa within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg802 b:30.0 occ:1.00 NE2 D:GLN482 2.3 54.6 1.0 O D:ALA450 2.4 62.5 1.0 O D:HOH979 2.5 56.0 1.0 O D:ALA453 2.6 57.7 1.0 O D:HOH995 2.6 63.7 1.0 CD D:GLN482 3.3 56.6 1.0 C D:ALA450 3.5 58.6 1.0 OE1 D:GLN482 3.6 53.5 1.0 C D:ALA453 3.8 54.5 1.0 CD1 D:ILE37 4.0 62.1 1.0 CA D:ALA450 4.2 59.2 1.0 N D:PRO451 4.4 50.0 1.0 CA D:PRO451 4.5 51.1 1.0 CB D:ALA450 4.6 58.6 1.0 N D:ALA453 4.6 52.5 1.0 CG D:GLN482 4.6 62.0 1.0 N D:ASP454 4.7 51.1 1.0 CA D:ASP454 4.7 48.0 1.0 CA D:ALA453 4.8 52.2 1.0 O D:GLY36 4.8 67.4 1.0 C D:PRO451 4.8 55.6 1.0

R.P.Bhusal, W.Jiao, B.X.C.Kwai, J.Reynisson, A.J.Collins, J.Sperry, G.Bashiri, I.K.H.Leung. Acetyl-Coa-Mediated Activation of Mycobacterium Tuberculosis Isocitrate Lyase 2. Nat Commun V. 10 4639 2019.
ISSN: ESSN 2041-1723
PubMed: 31604954
DOI: 10.1038/S41467-019-12614-7