Magnesium in PDB 4pyj: Human Apo-Comt, Single Domain Swap

All present enzymatic activity of Human Apo-Comt, Single Domain Swap:
2.1.1.6;

The structure of Human Apo-Comt, Single Domain Swap, PDB code: 4pyj was solved by A.Ehler, J.Benz, D.Schlatter, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.36 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	54.882, 67.165, 128.827, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 26.3

The structure of Human Apo-Comt, Single Domain Swap also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Sodium	(Na)	1 atom

The binding sites of Magnesium atom in the Human Apo-Comt, Single Domain Swap (pdb code 4pyj). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Human Apo-Comt, Single Domain Swap, PDB code: 4pyj:

Magnesium binding site 1 out of 1 in the Human Apo-Comt, Single Domain Swap


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Human Apo-Comt, Single Domain Swap within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:54.9 occ:1.00 O A:HOH412 2.2 44.0 1.0 OD1 A:ASP191 2.3 42.4 1.0 OD1 A:ASN220 2.3 44.7 1.0 OE2 A:GLU252 2.4 95.2 1.0 OD2 A:ASP219 2.7 41.6 1.0 CG A:ASP191 3.1 39.0 1.0 CG A:ASN220 3.2 40.6 1.0 OD2 A:ASP191 3.3 45.0 1.0 ND2 A:ASN220 3.4 51.0 1.0 CG A:ASP219 3.4 39.5 1.0 CD A:GLU252 3.5 83.5 1.0 CG A:GLU252 3.8 77.5 1.0 CB A:ASP219 4.0 38.1 1.0 OD1 A:ASP219 4.3 44.8 1.0 CB A:GLU252 4.4 66.1 1.0 O A:HOH442 4.5 60.0 1.0 CB A:ASP191 4.6 34.1 1.0 OE1 A:GLU252 4.6 76.4 1.0 CB A:ASN220 4.6 35.2 1.0 O A:HOH448 4.7 42.2 1.0 NH1 A:ARG251 4.9 85.8 1.0 O A:ASP191 5.0 38.2 1.0

A.Ehler, J.Benz, D.Schlatter, M.G.Rudolph. Mapping the Conformational Space Accessible to Catechol-O-Methyltransferase. Acta Crystallogr.,Sect.D V. 70 2163 2014.
ISSN: ISSN 0907-4449
PubMed: 25084335
DOI: 10.1107/S1399004714012917