Chlorine in PDB 8oeg: PDE4B Bound to Mapi Compound 92A

All present enzymatic activity of PDE4B Bound to Mapi Compound 92A:
3.1.4.53;

The structure of PDE4B Bound to Mapi Compound 92A, PDB code: 8oeg was solved by A.Rizzi, E.Armani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	83.07 / 1.89
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	95.76, 95.76, 85.46, 90, 90, 120
R / Rfree (%)	15.8 / 19.5

The structure of PDE4B Bound to Mapi Compound 92A also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the PDE4B Bound to Mapi Compound 92A (pdb code 8oeg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the PDE4B Bound to Mapi Compound 92A, PDB code: 8oeg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the PDE4B Bound to Mapi Compound 92A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PDE4B Bound to Mapi Compound 92A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:23.4 occ:1.00 CL A:VL9703 0.0 23.4 1.0 C12 A:VL9703 1.7 21.5 1.0 C11 A:VL9703 2.7 24.6 1.0 C8 A:VL9703 2.7 20.1 1.0 C7 A:VL9703 3.1 20.6 1.0 OD2 A:ASP564 3.4 18.9 1.0 O A:HOH847 3.5 18.6 1.0 C6 A:VL9703 3.5 21.0 1.0 O A:HOH880 3.6 20.8 1.0 CG A:ASP564 3.7 18.3 1.0 O A:HOH820 3.8 18.0 1.0 CD2 A:LEU565 3.8 20.4 1.0 N A:VL9703 4.0 24.0 1.0 O A:HOH817 4.0 26.1 1.0 C9 A:VL9703 4.0 23.0 1.0 OD1 A:ASP564 4.0 18.2 1.0 O4 A:VL9703 4.1 24.4 1.0 O A:ASP564 4.2 19.3 1.0 CG A:LEU565 4.2 18.4 1.0 O1 A:VL9703 4.4 18.9 1.0 SD A:MET519 4.4 32.0 1.0 C10 A:VL9703 4.5 24.4 1.0 CB A:ASP564 4.5 18.6 1.0 CG A:MET519 4.5 29.1 1.0 C13 A:VL9703 4.5 21.7 1.0 C A:ASP564 4.7 16.5 1.0 C4 A:VL9703 4.7 18.6 1.0 O A:THR517 4.8 20.5 1.0 C3 A:VL9703 4.9 19.4 1.0 O A:HOH894 4.9 20.2 1.0

Chlorine binding site 2 out of 2 in the PDE4B Bound to Mapi Compound 92A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PDE4B Bound to Mapi Compound 92A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:25.4 occ:1.00 CL1 A:VL9703 0.0 25.4 1.0 C9 A:VL9703 1.8 23.0 1.0 C8 A:VL9703 2.7 20.1 1.0 C10 A:VL9703 2.8 24.4 1.0 C7 A:VL9703 3.1 20.6 1.0 O1 A:VL9703 3.3 18.9 1.0 O A:HOH909 3.5 28.3 1.0 CE1 A:PHE586 3.8 22.1 1.0 O A:HOH915 3.9 36.6 1.0 C6 A:VL9703 3.9 21.0 1.0 CZ A:PHE586 3.9 20.8 1.0 C12 A:VL9703 4.0 21.5 1.0 CE1 A:HIS406 4.0 18.6 1.0 C33 A:VL9703 4.0 28.0 1.0 N A:VL9703 4.1 24.0 1.0 O A:HOH875 4.1 21.7 1.0 C13 A:VL9703 4.1 21.7 1.0 C14 A:VL9703 4.3 24.8 1.0 C11 A:VL9703 4.5 24.6 1.0 O A:HOH894 4.5 20.2 1.0 NE2 A:HIS406 4.5 19.7 1.0 CD1 A:ILE582 4.6 22.7 1.0 C4 A:VL9703 4.8 18.6 1.0

E.Armani, A.Rizzi, C.Capaldi, R.De Fanti, M.Delcanale, G.Villetti, G.Marchini, A.R.Pisano, V.Pitozzi, M.G.Pittelli, M.Trevisani, M.Salvadori, V.Cenacchi, P.Puccini, F.Amadei, A.Pappani, M.Civelli, R.Patacchini, C.A.G.Baker-Glenn, H.Van De Poel, W.P.Blackaby, K.Nash, G.Amari. Discovery of M 3 Antagonist-PDE4 Inhibitor Dual Pharmacology Molecules For the Treatment of Chronic Obstructive Pulmonary Disease. J.Med.Chem. V. 64 9100 2021.
ISSN: ISSN 0022-2623
PubMed: 34142835
DOI: 10.1021/ACS.JMEDCHEM.1C00204