Magnesium in PDB 4qml: MST3 in Complex with Amp-Pnp

All present enzymatic activity of MST3 in Complex with Amp-Pnp:
2.7.11.1;

The structure of MST3 in Complex with Amp-Pnp, PDB code: 4qml was solved by S.H.Olesen, C.Watts, J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.34 / 1.88
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.534, 55.121, 60.879, 90.00, 112.67, 90.00
R / Rfree (%)	19 / 23

The binding sites of Magnesium atom in the MST3 in Complex with Amp-Pnp (pdb code 4qml). 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 MST3 in Complex with Amp-Pnp, PDB code: 4qml:

Magnesium binding site 1 out of 1 in the MST3 in Complex with Amp-Pnp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of MST3 in Complex with Amp-Pnp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:37.2 occ:1.00 O1B A:ANP403 2.1 31.1 1.0 O3G A:ANP403 2.1 35.2 1.0 O A:HOH654 2.1 31.9 1.0 OD2 A:ASP162 2.1 32.6 1.0 O A:HOH651 2.2 31.8 1.0 O A:HOH653 2.3 31.5 1.0 CG A:ASP162 3.2 32.5 1.0 PG A:ANP403 3.3 37.8 1.0 PB A:ANP403 3.3 34.8 1.0 O A:HOH565 3.6 36.8 1.0 N3B A:ANP403 3.6 35.0 1.0 OD1 A:ASP162 3.7 39.3 1.0 O1G A:ANP403 3.8 44.2 1.0 O A:HOH638 3.8 46.5 1.0 O A:HOH632 3.8 43.2 1.0 O2B A:ANP403 4.1 35.5 1.0 OD1 A:ASN149 4.1 25.1 1.0 OD2 A:ASP144 4.3 29.8 1.0 O A:HOH652 4.3 39.7 1.0 O A:HOH573 4.4 32.7 1.0 CB A:ASP162 4.4 27.0 1.0 ND2 A:ASN149 4.4 25.2 1.0 O3A A:ANP403 4.5 38.5 1.0 O2G A:ANP403 4.6 40.1 1.0 O A:HOH604 4.7 35.8 1.0 CG A:ASN149 4.7 27.0 1.0 NZ A:LYS146 4.9 26.6 1.0 O A:HOH563 5.0 30.1 1.0

S.H.Olesen, J.Y.Zhu, M.P.Martin, E.Schonbrunn. Discovery of Diverse Small-Molecule Inhibitors of Mammalian STERILE20-Like Kinase 3 (MST3). Chemmedchem V. 11 1137 2016.
ISSN: ISSN 1860-7179
PubMed: 27135311
DOI: 10.1002/CMDC.201600115