Magnesium in PDB 5djj: Structure of M. Tuberculosis Cysq, A Pap Phosphatase with PO4 and 2MG Bound

All present enzymatic activity of Structure of M. Tuberculosis Cysq, A Pap Phosphatase with PO4 and 2MG Bound:
3.1.3.11; 3.1.3.25; 3.1.3.7;

The structure of Structure of M. Tuberculosis Cysq, A Pap Phosphatase with PO4 and 2MG Bound, PDB code: 5djj was solved by A.J.Fisher, A.I.Erickson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.93 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.050, 57.832, 101.643, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 17.6

The structure of Structure of M. Tuberculosis Cysq, A Pap Phosphatase with PO4 and 2MG Bound also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Magnesium atom in the Structure of M. Tuberculosis Cysq, A Pap Phosphatase with PO4 and 2MG Bound (pdb code 5djj). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Structure of M. Tuberculosis Cysq, A Pap Phosphatase with PO4 and 2MG Bound, PDB code: 5djj:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Structure of M. Tuberculosis Cysq, A Pap Phosphatase with PO4 and 2MG Bound


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of M. Tuberculosis Cysq, A Pap Phosphatase with PO4 and 2MG Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:11.6 occ:1.00 OE1 A:GLU73 2.0 12.9 1.0 O A:LEU93 2.0 10.2 1.0 OD1 A:ASP91 2.1 11.3 1.0 O A:HOH440 2.1 13.1 1.0 O4 A:PO4304 2.1 10.1 0.6 O3 A:PO4304 2.1 9.4 0.6 P A:PO4304 2.6 18.8 0.6 CG A:ASP91 3.0 10.7 1.0 CD A:GLU73 3.1 16.1 1.0 C A:LEU93 3.1 9.3 1.0 OD2 A:ASP91 3.3 11.7 1.0 OE2 A:GLU73 3.6 22.5 1.0 O2 A:PO4304 3.6 20.2 0.6 MG A:MG302 3.7 21.5 1.0 O1 A:PO4304 3.9 11.2 0.6 N A:ASP94 3.9 10.9 1.0 CA A:ASP94 3.9 13.4 1.0 N A:LEU93 4.0 10.3 1.0 OE2 A:GLU74 4.0 17.2 1.0 CA A:LEU93 4.1 8.4 1.0 OG1 A:THR96 4.2 16.9 1.0 O A:HOH421 4.2 22.6 1.0 O A:HOH477 4.2 30.9 1.0 OD1 A:ASP50 4.3 16.1 1.0 CG A:GLU73 4.3 12.4 1.0 CB A:ASP91 4.4 9.8 1.0 CB A:GLU73 4.5 12.2 1.0 CB A:LEU93 4.6 9.0 1.0 CA A:ASP91 4.8 10.0 1.0 C A:ASP91 4.8 11.0 1.0 CD A:PRO92 4.8 9.8 1.0 N A:PRO92 4.8 9.2 1.0 CB A:ASP94 4.9 12.5 1.0 N A:GLY95 4.9 14.3 1.0 OD1 A:ASP94 5.0 22.4 1.0 C A:ASP94 5.0 11.7 1.0

Magnesium binding site 2 out of 2 in the Structure of M. Tuberculosis Cysq, A Pap Phosphatase with PO4 and 2MG Bound


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of M. Tuberculosis Cysq, A Pap Phosphatase with PO4 and 2MG Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:21.5 occ:1.00 O3 A:PO4304 2.0 9.4 0.6 OD1 A:ASP212 2.0 20.4 1.0 OD2 A:ASP91 2.1 11.7 1.0 OD1 A:ASP94 2.1 22.4 1.0 O A:HOH464 2.2 24.7 1.0 O A:HOH421 2.4 22.6 1.0 CG A:ASP212 3.2 22.5 1.0 CG A:ASP91 3.2 10.7 1.0 CG A:ASP94 3.3 19.0 1.0 P A:PO4304 3.3 18.8 0.6 MG A:MG301 3.7 11.6 1.0 OD1 A:ASP91 3.7 11.3 1.0 O2 A:PO4304 3.7 20.2 0.6 CB A:ASP94 3.8 12.5 1.0 CA A:ASP94 3.8 13.4 1.0 OD2 A:ASP212 3.9 27.6 1.0 O1 A:PO4304 4.0 11.2 0.6 OE1 A:GLU73 4.1 12.9 1.0 O A:HOH520 4.2 29.2 1.0 CB A:ASP212 4.2 13.8 1.0 CD1 A:TRP211 4.3 13.0 1.0 OD2 A:ASP94 4.3 16.6 1.0 CA A:ASP212 4.4 14.1 1.0 CB A:ASP91 4.5 9.8 1.0 O4 A:PO4304 4.5 10.1 0.6 N A:GLY95 4.5 14.3 1.0 O A:LEU93 4.5 10.2 1.0 NE1 A:TRP211 4.6 14.1 1.0 C A:ASP94 4.7 11.7 1.0 CD A:GLU73 4.7 16.1 1.0 OE2 A:GLU73 4.8 22.5 1.0 N A:ASP94 4.9 10.9 1.0 N A:ASP212 4.9 12.6 1.0

A.I.Erickson, R.D.Sarsam, A.J.Fisher. Crystal Structures of Mycobacterium Tuberculosis Cysq, with Substrate and Products Bound. Biochemistry V. 54 6830 2015.
ISSN: ISSN 0006-2960
PubMed: 26512869
DOI: 10.1021/ACS.BIOCHEM.5B01000