Magnesium in PDB 6oyw: ASK1 Kinase Domain in Complex with Compound 11

All present enzymatic activity of ASK1 Kinase Domain in Complex with Compound 11:
2.7.11.25;

The structure of ASK1 Kinase Domain in Complex with Compound 11, PDB code: 6oyw was solved by D.J.Marcotte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.96 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.987, 130.415, 137.480, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 25.5

The binding sites of Magnesium atom in the ASK1 Kinase Domain in Complex with Compound 11 (pdb code 6oyw). 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 ASK1 Kinase Domain in Complex with Compound 11, PDB code: 6oyw:

Magnesium binding site 1 out of 1 in the ASK1 Kinase Domain in Complex with Compound 11


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of ASK1 Kinase Domain in Complex with Compound 11 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg1002 b:45.1 occ:1.00 OD2 C:ASP699 2.9 38.1 1.0 CB C:ASP699 3.7 37.7 1.0 CG C:ASP699 3.7 39.0 1.0 ND2 C:ASN702 3.9 34.0 1.0 OD1 C:ASN702 4.2 34.4 1.0 CB C:VAL704 4.2 39.0 1.0 CG1 C:VAL704 4.2 32.8 1.0 CG C:ASN702 4.5 34.6 1.0 CG2 C:ILE706 4.6 35.8 1.0 CD1 C:LEU741 4.8 32.3 1.0 CG2 C:VAL704 4.8 34.7 1.0 OD1 C:ASP699 4.9 40.7 1.0

M.Himmelbauer, Z.Xin, J.H.Jones, I.Enyedy, K.King, D.J.Marcotte, P.Murugan, J.Santoro, T.Hesson, K.Spilker, J.L.Johnson, M.J.Luzzio, R.Gilfillan, F.Gonzalez-Lopez De Turiso. Rational Design and Optimization of A Novel Class of Macrocyclic ASK1 Inhibitors. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31710475
DOI: 10.1021/ACS.JMEDCHEM.9B01206