Magnesium in PDB 6p7z: 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: 6p7z was solved by P.A.Elkins, W.G.Bonnette, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.62 / 1.19
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.140, 66.179, 107.330, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 19.8

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

Zinc

(Zn)

3 atoms

The binding sites of Magnesium atom in the Co-Crystal Structure of Human SMYD3 with Isoxazole Amides Inhibitors (pdb code 6p7z). 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: 6p7z:
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:13.4 occ:1.00 O A:HOH804 2.0 15.8 1.0 O A:HOH843 2.1 15.1 1.0 O A:HOH1080 2.1 20.0 1.0 O A:HOH865 2.2 12.3 1.0 O A:HOH1093 4.1 32.5 1.0 O A:HOH609 4.2 15.1 1.0 O A:LEU129 4.2 7.8 1.0 O A:HOH699 4.2 10.1 1.0 OE2 A:GLU130 4.4 9.0 1.0 O A:ASP128 4.5 8.9 1.0 CA A:GLU130 4.6 7.4 1.0 O A:HOH944 4.6 24.1 1.0 CD A:GLU130 4.8 8.1 1.0 N A:SER131 4.8 7.0 1.0 C A:LEU129 4.9 6.9 1.0 OE1 A:GLU130 4.9 8.0 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:11.4 occ:1.00 O A:HOH697 2.0 12.1 1.0 O A:HOH733 2.0 11.4 1.0 O A:HOH781 2.1 12.2 1.0 O A:HOH1093 4.1 32.5 1.0 OE2 A:GLU130 4.1 9.0 1.0 O A:HOH1048 4.1 10.4 1.0 OE1 A:GLU130 4.1 8.0 1.0 OD1 A:ASN134 4.2 11.1 1.0 OD1 A:ASN132 4.4 11.9 1.0 CD A:GLU130 4.4 8.1 1.0 O A:HOH806 4.5 16.1 1.0 CE A:LYS135 4.5 9.9 1.0 ND2 A:ASN134 4.7 11.9 1.0 O A:HOH804 4.8 15.8 1.0 CG A:ASN134 4.9 9.9 1.0 NZ A:LYS135 5.0 11.0 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