Magnesium in PDB 6p6g: Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors

All present enzymatic activity of Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors:
2.1.1.43;

The structure of Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors, PDB code: 6p6g 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 Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors also contains other interesting chemical elements:

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

The binding sites of Magnesium atom in the Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors (pdb code 6p6g). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors, PDB code: 6p6g:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors 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 Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors 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, J.Qu, M.Schultz, C.W.Blackledge, H.Yu, J.Zeng, J.Burgess, A.Reif, M.Stern, R.Nagarajan, M.Baker Pappalardi, K.Wong, A.P.Graves, W.Bonnette, L.Wang, P.A.Elkins, B.Knapp-Reed, J.Carson, C.Mchugh, H.Mohammad, R.Kruger, J.Luengo, D.A.Heerding, C.L.Creasy. Discovery of Isoxazone Amides As Potent and Selective SMYD3 Inhibitors Acs Med.Chem.Lett. 2019.
ISSN: ISSN 1948-5875