Chlorine in PDB 8w4q: Crystal Structure of PDE4D Complexed with Cx-4945

All present enzymatic activity of Crystal Structure of PDE4D Complexed with Cx-4945:
3.1.4.53;

The structure of Crystal Structure of PDE4D Complexed with Cx-4945, PDB code: 8w4q was solved by J.Y.Liu, M.J.Li, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.32 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.509, 79.99, 162.723, 90, 90, 90
R / Rfree (%)	22.6 / 24

The structure of Crystal Structure of PDE4D Complexed with Cx-4945 also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Magnesium	(Mg)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of PDE4D Complexed with Cx-4945 (pdb code 8w4q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of PDE4D Complexed with Cx-4945, PDB code: 8w4q:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of PDE4D Complexed with Cx-4945


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of PDE4D Complexed with Cx-4945 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:75.2 occ:1.00 CL22 A:3NG503 0.0 75.2 1.0 C18 A:3NG503 1.7 69.7 1.0 C17 A:3NG503 2.7 65.1 1.0 C19 A:3NG503 2.7 67.4 1.0 C20 A:3NG503 4.0 66.1 1.0 C16 A:3NG503 4.0 61.6 1.0 CD1 A:ILE376 4.4 31.1 1.0 CG1 A:ILE376 4.4 28.9 1.0 C21 A:3NG503 4.5 64.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of PDE4D Complexed with Cx-4945


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of PDE4D Complexed with Cx-4945 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:72.0 occ:1.00 CL22 B:3NG503 0.0 72.0 1.0 C18 B:3NG503 1.7 68.0 1.0 C19 B:3NG503 2.7 66.4 1.0 C17 B:3NG503 2.7 64.5 1.0 C20 B:3NG503 4.0 65.7 1.0 C16 B:3NG503 4.0 61.9 1.0 CD1 B:ILE376 4.3 46.2 1.0 CG1 B:ILE376 4.5 44.9 1.0 C21 B:3NG503 4.5 64.4 1.0

J.Liu, X.Zhang, G.Chen, Q.Shao, Y.Zou, Z.Li, H.Su, M.Li, Y.Xu. Drug Repurposing and Structure-Based Discovery of New PDE4 and PDE5 Inhibitors. Eur.J.Med.Chem. V. 262 15893 2023.
ISSN: ISSN 0223-5234
PubMed: 37918035
DOI: 10.1016/J.EJMECH.2023.115893