Magnesium in PDB 5diq: Crystal Structure of Human Fpps in Complex with Salicylic Acid Derivative 3A

All present enzymatic activity of Crystal Structure of Human Fpps in Complex with Salicylic Acid Derivative 3A:
2.5.1.1; 2.5.1.10;

The structure of Crystal Structure of Human Fpps in Complex with Salicylic Acid Derivative 3A, PDB code: 5diq was solved by J.M.Rondeau, E.Bourgier, S.Lehmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.09 / 2.10
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	111.629, 111.629, 76.835, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 21.6

The binding sites of Magnesium atom in the Crystal Structure of Human Fpps in Complex with Salicylic Acid Derivative 3A (pdb code 5diq). 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 Human Fpps in Complex with Salicylic Acid Derivative 3A, PDB code: 5diq:

Magnesium binding site 1 out of 1 in the Crystal Structure of Human Fpps in Complex with Salicylic Acid Derivative 3A


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 Human Fpps in Complex with Salicylic Acid Derivative 3A within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg404 b:51.8 occ:1.00 O F:HOH545 1.9 49.0 1.0 O F:HOH551 2.1 36.9 1.0 O F:HOH662 2.1 77.1 1.0 O F:HOH653 2.2 55.5 1.0 OD2 F:ASP243 2.2 41.9 1.0 O F:HOH531 2.3 52.1 1.0 CG F:ASP243 3.3 40.4 1.0 OD1 F:ASP243 3.9 41.6 1.0 NE2 F:GLN240 4.1 34.2 1.0 OD1 F:ASP247 4.2 45.4 1.0 O F:HOH699 4.2 78.2 1.0 OD2 F:ASP261 4.3 45.1 1.0 OD1 F:ASP244 4.4 37.6 1.0 OD1 F:ASP261 4.5 48.5 1.0 O F:ASP243 4.5 37.8 1.0 CB F:ASP243 4.5 31.0 1.0 C F:ASP243 4.7 37.3 1.0 O F:HOH556 4.7 57.6 1.0 CG F:ASP261 4.8 48.1 1.0 CG F:ASP247 4.9 47.5 1.0 NZ F:LYS257 4.9 94.9 1.0 CB F:ASP247 5.0 41.4 1.0

A.L.Marzinzik, R.Amstutz, G.Bold, E.Bourgier, S.Cotesta, J.F.Glickman, M.Gotte, C.Henry, S.Lehmann, J.C.Hartwieg, S.Ofner, X.Pelle, T.P.Roddy, J.M.Rondeau, F.Stauffer, S.J.Stout, A.Widmer, J.Zimmermann, T.Zoller, W.Jahnke. Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase By Integrated Lead Finding. Chemmedchem V. 10 1884 2015.
ISSN: ESSN 1860-7187
PubMed: 26381451
DOI: 10.1002/CMDC.201500338