Magnesium in PDB 6cwy: Crystal Structure of Sumo E1 in Complex with An Allosteric Inhibitor

The structure of Crystal Structure of Sumo E1 in Complex with An Allosteric Inhibitor, PDB code: 6cwy was solved by Z.Lv, L.Yuan, J.H.Atkison, K.M.Williams, S.K.Olsen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.28 / 2.46
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.055, 116.046, 174.143, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 23.7

The structure of Crystal Structure of Sumo E1 in Complex with An Allosteric Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of Sumo E1 in Complex with An Allosteric Inhibitor (pdb code 6cwy). 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 Crystal Structure of Sumo E1 in Complex with An Allosteric Inhibitor, PDB code: 6cwy:

Magnesium binding site 1 out of 1 in the Crystal Structure of Sumo E1 in Complex with An Allosteric Inhibitor


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 Sumo E1 in Complex with An Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg702 b:60.8 occ:1.00 O D:ILE96 2.7 43.6 1.0 O D:TYR101 2.8 41.0 1.0 NE2 D:HIS124 2.8 37.3 1.0 O D:ASN98 3.2 43.8 1.0 CD2 D:HIS124 3.7 36.4 1.0 CB D:TYR101 3.7 36.8 1.0 C D:TYR101 3.7 42.2 1.0 CE1 D:HIS124 3.8 40.6 1.0 C D:ILE96 3.9 43.6 1.0 CD2 D:LEU523 4.1 44.5 1.0 CA D:TYR101 4.2 41.5 1.0 C D:MET97 4.2 46.1 1.0 C D:ASN98 4.2 43.1 1.0 CE1 D:PHE106 4.3 39.9 1.0 CA D:MET97 4.3 45.6 1.0 O D:MET97 4.4 45.1 1.0 N D:TYR101 4.5 42.8 1.0 N D:ASN98 4.5 44.4 1.0 N D:MET97 4.6 45.9 1.0 CG D:MET128 4.6 31.8 1.0 CE D:MET128 4.6 33.7 1.0 CD1 D:LEU523 4.6 33.9 1.0 CG D:LEU523 4.6 39.8 1.0 SD D:MET128 4.7 42.0 1.0 CG D:TYR101 4.8 43.2 1.0 CZ D:PHE106 4.8 38.8 1.0 CG1 D:ILE96 4.8 38.4 1.0 CD2 D:TYR101 4.8 50.1 1.0 CD1 D:ILE96 4.8 42.5 1.0 N D:ASN102 4.9 42.0 1.0 CG D:HIS124 4.9 40.3 1.0 ND1 D:HIS124 4.9 38.9 1.0 CA D:PRO99 5.0 49.4 1.0 CA D:ILE96 5.0 43.5 1.0

Z.Lv, L.Yuan, J.H.Atkison, K.M.Williams, R.Vega, E.H.Sessions, D.B.Divlianska, C.Davies, Y.Chen, S.K.Olsen. Molecular Mechanism of A Covalent Allosteric Inhibitor of Sumo E1 Activating Enzyme. Nat Commun V. 9 5145 2018.
ISSN: ESSN 2041-1723
PubMed: 30514846
DOI: 10.1038/S41467-018-07015-1