Magnesium in PDB 7w4x: Crystal Structure of PDE4D Catalytic Domain Complexed with 17

All present enzymatic activity of Crystal Structure of PDE4D Catalytic Domain Complexed with 17:
3.1.4.53;

The structure of Crystal Structure of PDE4D Catalytic Domain Complexed with 17, PDB code: 7w4x was solved by Y.-Y.Huang, H.-B.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.63 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.81, 80.301, 163.288, 90, 90, 90
R / Rfree (%)	22.9 / 25.3

The structure of Crystal Structure of PDE4D Catalytic Domain Complexed with 17 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 17 (pdb code 7w4x). 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 17, PDB code: 7w4x:
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 17


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 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:15.8 occ:1.00 O A:HOH626 2.0 22.5 1.0 O A:HOH625 2.2 15.8 1.0 O A:HOH692 2.2 14.6 1.0 OD1 A:ASP201 2.2 13.1 1.0 O A:HOH683 2.2 10.8 1.0 O A:HOH631 2.3 10.3 1.0 CG A:ASP201 3.1 15.5 1.0 OD2 A:ASP201 3.3 10.5 1.0 ZN A:ZN501 3.7 20.1 1.0 O A:HIS200 4.0 13.6 1.0 OE2 A:GLU230 4.0 17.0 1.0 CD2 A:HIS200 4.0 11.8 1.0 O A:HOH695 4.3 19.5 1.0 NE2 A:HIS233 4.3 15.4 1.0 OG1 A:THR271 4.4 12.8 1.0 CD2 A:HIS233 4.4 11.6 1.0 OD2 A:ASP318 4.5 12.9 1.0 CB A:ASP201 4.5 13.9 1.0 NE2 A:HIS200 4.5 11.9 1.0 CD2 A:HIS204 4.5 15.8 1.0 O2 A:8G7503 4.6 23.0 1.0 O A:THR271 4.6 18.2 1.0 CB A:THR271 4.8 18.3 1.0 NE2 A:HIS204 4.8 16.0 1.0 CA A:ASP201 4.8 13.6 1.0 CD2 A:HIS160 4.8 14.4 1.0 CD A:GLU230 4.9 17.0 1.0 C A:HIS200 4.9 12.5 1.0 CG A:GLU230 4.9 12.6 1.0 NE2 A:HIS160 5.0 16.8 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of PDE4D Catalytic Domain Complexed with 17


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 17 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg502 b:17.9 occ:1.00 O B:HOH621 1.8 16.2 1.0 O B:HOH650 1.9 15.4 1.0 OD1 B:ASP201 2.1 16.9 1.0 O B:HOH649 2.1 12.5 1.0 O B:HOH660 2.3 14.4 1.0 O B:HOH625 2.4 13.7 1.0 CG B:ASP201 3.0 20.4 1.0 OD2 B:ASP201 3.2 15.6 1.0 ZN B:ZN501 3.6 28.8 1.0 O B:HIS200 3.9 23.5 1.0 OE2 B:GLU230 4.0 16.6 1.0 O2 B:8G7503 4.2 17.0 1.0 CD2 B:HIS200 4.2 19.3 1.0 NE2 B:HIS233 4.3 18.0 1.0 O B:HOH682 4.3 21.4 1.0 CB B:ASP201 4.4 20.2 1.0 CD2 B:HIS233 4.5 17.6 1.0 OG1 B:THR271 4.5 20.3 1.0 CD2 B:HIS204 4.5 18.0 1.0 CD2 B:HIS160 4.6 18.4 1.0 NE2 B:HIS160 4.6 22.0 1.0 OD2 B:ASP318 4.7 25.3 1.0 NE2 B:HIS200 4.7 19.8 1.0 NE2 B:HIS204 4.7 18.9 1.0 CA B:ASP201 4.8 20.6 1.0 O B:THR271 4.8 21.6 1.0 C B:HIS200 4.9 20.2 1.0 CB B:THR271 4.9 23.8 1.0 CD B:GLU230 5.0 20.4 1.0

Z.Song, Y.Y.Huang, K.Q.Hou, L.Liu, F.Zhou, Y.Huang, G.Wan, H.B.Luo, X.F.Xiong. Discovery and Structural Optimization of Toddacoumalone Derivatives As Novel PDE4 Inhibitors For the Topical Treatment of Psoriasis. J.Med.Chem. V. 65 4238 2022.
ISSN: ISSN 0022-2623
PubMed: 35188767
DOI: 10.1021/ACS.JMEDCHEM.1C02058