Magnesium in PDB 7xaa: Crystal Structure of PDE4D Catalytic Domain Complexed with Compound 21D

All present enzymatic activity of Crystal Structure of PDE4D Catalytic Domain Complexed with Compound 21D:
3.1.4.53;

The structure of Crystal Structure of PDE4D Catalytic Domain Complexed with Compound 21D, PDB code: 7xaa was solved by Y.-Y.Huang, X.He, H.-B.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.42 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.419, 80.539, 163.06, 90, 90, 90
R / Rfree (%)	18.9 / 23.2

The structure of Crystal Structure of PDE4D Catalytic Domain Complexed with Compound 21D also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of PDE4D Catalytic Domain Complexed with Compound 21D (pdb code 7xaa). 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 PDE4D Catalytic Domain Complexed with Compound 21D, PDB code: 7xaa:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of PDE4D Catalytic Domain Complexed with Compound 21D


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 PDE4D Catalytic Domain Complexed with Compound 21D within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:8.9 occ:1.00 OD1 A:ASP201 2.0 10.1 1.0 O A:HOH760 2.0 4.2 1.0 O A:HOH894 2.1 29.4 1.0 O A:HOH842 2.3 13.3 1.0 O A:HOH732 2.3 11.4 1.0 O A:HOH768 2.4 5.1 1.0 CG A:ASP201 3.0 10.0 1.0 OD2 A:ASP201 3.2 8.1 1.0 ZN A:ZN601 3.6 14.8 1.0 N A:AQL603 3.9 14.8 1.0 CD2 A:HIS200 4.0 8.6 1.0 O A:HIS200 4.1 9.4 1.0 O A:HOH836 4.1 5.8 1.0 NE2 A:HIS233 4.1 10.8 1.0 OE2 A:GLU230 4.1 11.0 1.0 C15 A:AQL603 4.3 18.2 1.0 OG1 A:THR271 4.3 7.6 1.0 CB A:ASP201 4.3 9.6 1.0 CD2 A:HIS233 4.4 9.0 1.0 O A:HOH797 4.4 10.0 1.0 NE2 A:HIS200 4.5 8.8 1.0 CD2 A:HIS204 4.5 8.8 1.0 OD2 A:ASP318 4.5 11.1 1.0 CA A:ASP201 4.7 8.3 1.0 C16 A:AQL603 4.7 17.4 1.0 CB A:THR271 4.8 12.1 1.0 CD2 A:HIS160 4.8 8.9 1.0 CG A:GLU230 4.9 8.2 1.0 C A:HIS200 4.9 8.4 1.0 CD A:GLU230 4.9 11.8 1.0 NE2 A:HIS204 4.9 8.9 1.0 NE2 A:HIS160 5.0 10.3 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of PDE4D Catalytic Domain Complexed with Compound 21D


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 PDE4D Catalytic Domain Complexed with Compound 21D within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg602 b:12.6 occ:1.00 O B:HOH808 2.1 10.7 1.0 OD1 B:ASP201 2.1 9.6 1.0 O B:HOH721 2.1 10.1 1.0 O B:HOH749 2.1 9.8 1.0 O B:HOH732 2.2 6.2 1.0 O B:HOH759 2.4 9.4 1.0 CG B:ASP201 3.1 10.6 1.0 OD2 B:ASP201 3.5 6.2 1.0 ZN B:ZN601 3.7 19.1 1.0 N B:AQL603 4.0 19.6 1.0 OE2 B:GLU230 4.0 13.7 1.0 O B:HIS200 4.1 10.1 1.0 CD2 B:HIS200 4.1 9.1 1.0 NE2 B:HIS233 4.2 11.5 1.0 OG1 B:THR271 4.2 10.6 1.0 O B:HOH795 4.3 13.1 1.0 O B:HOH734 4.3 5.3 1.0 OD2 B:ASP318 4.4 17.5 1.0 C15 B:AQL603 4.4 22.5 1.0 CD2 B:HIS233 4.4 10.6 1.0 CB B:ASP201 4.5 8.6 1.0 NE2 B:HIS200 4.6 8.6 1.0 CB B:THR271 4.7 12.9 1.0 C16 B:AQL603 4.7 24.1 1.0 CD2 B:HIS204 4.7 11.0 1.0 CG B:GLU230 4.8 8.6 1.0 CD B:GLU230 4.8 14.1 1.0 NE2 B:HIS160 4.8 14.3 1.0 CA B:ASP201 4.8 11.7 1.0 O B:THR271 4.8 16.5 1.0 CD2 B:HIS160 4.9 10.9 1.0 C B:HIS200 5.0 10.4 1.0

H.Liu, Q.Wang, Y.Huang, J.Deng, X.Xie, J.Zhu, Y.Yuan, Y.M.He, Y.Y.Huang, H.B.Luo, X.He. Discovery of Novel PDE4 Inhibitors Targeting the M-Pocket From Natural Mangostanin with Improved Safety For the Treatment of Inflammatory Bowel Diseases. Eur.J.Med.Chem. V. 242 14631 2022.
ISSN: ISSN 0223-5234
PubMed: 35985255
DOI: 10.1016/J.EJMECH.2022.114631