Magnesium in PDB 8g6a: Wildtype PTP1B in Complex with DES6016

All present enzymatic activity of Wildtype PTP1B in Complex with DES6016:
3.1.3.48;

The structure of Wildtype PTP1B in Complex with DES6016, PDB code: 8g6a was solved by J.B.Greisman, L.Willmore, C.Y.Yeh, F.Giordanetto, S.Shahamadtar, H.Nisonoff, P.Maragakis, D.E.Shaw, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.95 / 1.62
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	88.35, 88.35, 162.66, 90, 90, 90
R / Rfree (%)	17.8 / 21.7

The structure of Wildtype PTP1B in Complex with DES6016 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Magnesium atom in the Wildtype PTP1B in Complex with DES6016 (pdb code 8g6a). 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 Wildtype PTP1B in Complex with DES6016, PDB code: 8g6a:

Magnesium binding site 1 out of 1 in the Wildtype PTP1B in Complex with DES6016


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Wildtype PTP1B in Complex with DES6016 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg301 b:52.6 occ:1.00 O B:HOH416 1.8 53.5 1.0 O B:HOH428 2.1 33.4 1.0 O B:HOH608 2.2 50.0 1.0 O B:HOH606 3.6 46.5 1.0 OE2 B:GLU130 3.6 37.6 1.0 OE1 B:GLU130 3.9 31.0 1.0 CE B:LYS128 4.2 50.3 1.0 CD B:GLU130 4.3 33.4 1.0 O B:HOH502 4.3 40.3 1.0 OE1 B:GLU129 4.5 27.9 1.0 CG B:LYS128 4.5 38.0 1.0 CD B:LYS128 4.5 43.3 1.0 O B:HOH415 4.9 44.8 1.0 CB B:LYS128 4.9 32.8 1.0

J.B.Greisman, L.Willmore, C.Y.Yeh, F.Giordanetto, S.Shahamadtar, H.Nisonoff, P.Maragakis, D.E.Shaw. Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1B: From Molecular Dynamics Simulations to X-Ray Crystallography To Be Published.