Magnesium in PDB 3kxo: An Orally Active Inhibitor Bound at the Active Site of Hpgds

All present enzymatic activity of An Orally Active Inhibitor Bound at the Active Site of Hpgds:
5.3.99.2;

The structure of An Orally Active Inhibitor Bound at the Active Site of Hpgds, PDB code: 3kxo was solved by J.R.Kiefer, J.E.Day, A.Thorarensen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.72 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.799, 78.364, 52.455, 90.00, 91.61, 90.00
R / Rfree (%)	16.4 / 22.2

The structure of An Orally Active Inhibitor Bound at the Active Site of Hpgds also contains other interesting chemical elements:

Fluorine

(F)

8 atoms

The binding sites of Magnesium atom in the An Orally Active Inhibitor Bound at the Active Site of Hpgds (pdb code 3kxo). 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 An Orally Active Inhibitor Bound at the Active Site of Hpgds, PDB code: 3kxo:

Magnesium binding site 1 out of 1 in the An Orally Active Inhibitor Bound at the Active Site of Hpgds


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of An Orally Active Inhibitor Bound at the Active Site of Hpgds within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg201 b:24.1 occ:1.00 O B:HOH3068 1.9 27.6 1.0 O A:HOH3097 2.0 35.3 1.0 O B:HOH3079 2.1 23.4 1.0 O B:HOH3116 2.1 19.4 1.0 O A:HOH3112 2.2 18.4 1.0 O A:HOH3104 2.2 24.1 1.0 OD2 B:ASP96 3.7 22.5 1.0 OD2 A:ASP96 3.9 22.9 1.0 OD2 B:ASP97 4.0 22.3 1.0 O B:HOH3091 4.0 20.8 1.0 OD2 B:ASP93 4.1 19.3 1.0 O A:HOH3079 4.1 36.8 1.0 O A:HOH3089 4.1 23.7 1.0 OD2 A:ASP97 4.2 21.8 1.0 OD2 A:ASP93 4.2 20.7 1.0 CG B:ASP93 4.4 20.2 1.0 CG A:ASP93 4.5 19.8 1.0 OD1 B:ASP93 4.6 21.1 1.0 OD1 A:ASP93 4.7 21.5 1.0 CG B:ASP96 4.8 21.2 1.0 CB B:ASP96 4.9 20.4 1.0 CG A:ASP96 4.9 21.9 1.0

C.P.Carron, J.I.Trujillo, K.L.Olson, W.Huang, B.C.Hamper, T.Dice, B.E.Neal, M.J.Pelc, J.Day, D.C.Rohrer, J.R.Kiefer, J.B.Moon, B.A.Schweitzer, T.D.Blake, S.R.Turner, R.Woerndle, B.L.Case, C.P.Bono, V.M.Dilworth, C.L.Funckes-Shippy, B.L.Hood, G.M.Jerome, C.M.Kornmeier, M.R.Radabaugh, M.L.Williams, M.S.Davies, C.D.Wegner, D.J.Welsch, W.M.Abraham, C.J.Warren, M.E.Dowty, F.Hua, A.Zutshi, J.Z.Yang, A.Thorarensen. Discovery of An Oral Potent Selective Inhibitor of Hematopoietic Prostaglandin D Synthase To Be Published.