Magnesium in PDB 2hfk: Pikromycin Thioesterase in Complex with Product 10-Deoxymethynolide

The structure of Pikromycin Thioesterase in Complex with Product 10-Deoxymethynolide, PDB code: 2hfk was solved by D.L.Akey, J.D.Kittendorf, J.W.Giraldes, R.A.Fecik, D.H.Sherman, J.L.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.79
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	108.051, 131.076, 57.512, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 23

The binding sites of Magnesium atom in the Pikromycin Thioesterase in Complex with Product 10-Deoxymethynolide (pdb code 2hfk). 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 Pikromycin Thioesterase in Complex with Product 10-Deoxymethynolide, PDB code: 2hfk:

Magnesium binding site 1 out of 1 in the Pikromycin Thioesterase in Complex with Product 10-Deoxymethynolide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Pikromycin Thioesterase in Complex with Product 10-Deoxymethynolide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg710 b:37.8 occ:0.50 O A:HOH824 2.8 28.9 1.0 OD1 A:ASP256 2.9 21.1 1.0 NE2 A:HIS254 3.4 22.5 1.0 CA A:ASP256 3.9 20.6 1.0 CE1 A:HIS254 3.9 17.3 1.0 CG A:ASP256 3.9 23.4 1.0 O A:HOH826 4.2 40.9 1.0 N A:LEU257 4.2 21.1 1.0 CB A:ASP256 4.3 21.5 1.0 O A:HOH825 4.5 47.9 1.0 O A:TRP255 4.5 19.6 1.0 CD2 A:HIS254 4.6 19.8 1.0 C A:ASP256 4.6 23.0 1.0 N A:ASP256 4.8 19.2 1.0

D.L.Akey, J.D.Kittendorf, J.W.Giraldes, R.A.Fecik, D.H.Sherman, J.L.Smith. Structural Basis For Macrolactonization By the Pikromycin Thioesterase Nat.Chem.Biol. V. 2 537 2006.
ISSN: ISSN 1552-4450
PubMed: 16969372
DOI: 10.1038/NCHEMBIO824