Magnesium in PDB 6o9o: Crystal Structure of SMYD3 with Potent and Selective Isoxazole Amide Inhibitor 1

All present enzymatic activity of Crystal Structure of SMYD3 with Potent and Selective Isoxazole Amide Inhibitor 1:
2.1.1.43;

The structure of Crystal Structure of SMYD3 with Potent and Selective Isoxazole Amide Inhibitor 1, PDB code: 6o9o was solved by P.A.Elkins, L.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.61 / 1.59
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.433, 66.636, 107.340, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20

The structure of Crystal Structure of SMYD3 with Potent and Selective Isoxazole Amide Inhibitor 1 also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Zinc	(Zn)	3 atoms

The binding sites of Magnesium atom in the Crystal Structure of SMYD3 with Potent and Selective Isoxazole Amide Inhibitor 1 (pdb code 6o9o). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of SMYD3 with Potent and Selective Isoxazole Amide Inhibitor 1, PDB code: 6o9o:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of SMYD3 with Potent and Selective Isoxazole Amide Inhibitor 1


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 SMYD3 with Potent and Selective Isoxazole Amide Inhibitor 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg504 b:32.1 occ:1.00 O A:HOH786 2.1 29.0 1.0 O A:HOH966 2.1 37.1 1.0 O A:HOH696 2.1 23.7 1.0 O A:HOH741 2.3 26.5 1.0 O A:HOH605 4.1 27.6 1.0 O A:LEU129 4.1 18.4 1.0 O A:HOH774 4.2 20.8 1.0 OE2 A:GLU130 4.4 19.7 1.0 O A:ASP128 4.5 20.0 1.0 O A:HOH821 4.6 30.4 1.0 CA A:GLU130 4.6 16.8 1.0 O A:HOH939 4.6 43.5 1.0 CD A:GLU130 4.8 18.0 1.0 N A:SER131 4.8 15.9 1.0 C A:LEU129 4.9 16.9 1.0 OE1 A:GLU130 4.9 18.3 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of SMYD3 with Potent and Selective Isoxazole Amide Inhibitor 1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of SMYD3 with Potent and Selective Isoxazole Amide Inhibitor 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg505 b:24.0 occ:1.00 O A:HOH871 2.0 27.9 1.0 O A:HOH632 2.1 27.2 1.0 O A:HOH670 2.1 24.2 1.0 O A:HOH653 2.2 25.5 1.0 OD1 A:ASN134 4.1 20.5 1.0 OE2 A:GLU130 4.1 19.7 1.0 OE1 A:GLU130 4.2 18.3 1.0 O A:HOH941 4.2 25.5 1.0 CE A:LYS135 4.4 18.8 1.0 OD1 A:ASN132 4.4 19.1 1.0 CD A:GLU130 4.4 18.0 1.0 ND2 A:ASN134 4.6 25.1 1.0 O A:HOH786 4.6 29.0 1.0 CG A:ASN134 4.7 21.3 1.0 NZ A:LYS135 4.9 24.7 1.0

D.-S.Su, P.A.Elkins. Discovery of Isoxazole Amides As Potent and Selective SMYD3 Inhibitors To Be Published.