Chlorine in PDB 6nji: Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49

All present enzymatic activity of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49:
3.1.4.53;

The structure of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49, PDB code: 6nji was solved by D.Fox Iii, J.W.Fairman, M.E.Gurney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.87 / 2.45
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	124.040, 85.660, 83.450, 90.00, 110.41, 90.00
R / Rfree (%)	18.4 / 23

The structure of Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49 also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49 (pdb code 6nji). 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 the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49, PDB code: 6nji:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49


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 the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:56.7 occ:1.00 CL A:KR4702 0.0 56.7 1.0 C17 A:KR4702 1.8 54.2 1.0 C18 A:KR4702 2.7 51.8 1.0 C16 A:KR4702 2.8 51.6 1.0 CD2 A:PHE599 3.3 51.8 1.0 CD1 A:PHE538 3.5 47.7 1.0 CE2 A:PHE599 3.5 50.3 1.0 CB A:PHE538 3.6 39.7 1.0 CG1 A:ILE600 3.8 54.4 1.0 CG A:PHE538 3.8 45.6 1.0 CA A:PHE538 4.0 40.3 1.0 C13 A:KR4702 4.0 46.6 1.0 C15 A:KR4702 4.1 50.5 1.0 CD1 A:ILE600 4.1 56.6 1.0 CE2 A:PHE604 4.4 41.4 1.0 CE1 A:PHE538 4.4 45.0 1.0 CG A:PHE599 4.5 50.6 1.0 N A:PHE538 4.5 43.7 1.0 C14 A:KR4702 4.5 50.2 1.0 O A:SER534 4.5 42.5 1.0 CZ A:PHE599 4.7 48.8 1.0 CG1 A:VAL596 4.9 55.5 1.0 CD2 A:PHE538 5.0 46.4 1.0 O A:VAL596 5.0 57.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49


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 the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl702 b:73.8 occ:1.00 CL B:KR4702 0.0 73.8 1.0 C17 B:KR4702 1.8 59.8 1.0 C18 B:KR4702 2.8 55.1 1.0 C16 B:KR4702 2.8 62.3 1.0 CD2 B:PHE599 3.2 58.3 1.0 CE2 B:PHE599 3.4 51.6 1.0 CD1 B:PHE538 3.6 52.0 1.0 CB B:PHE538 3.7 53.1 1.0 CG1 B:ILE600 3.9 65.4 1.0 CG B:PHE538 3.9 52.3 1.0 C13 B:KR4702 4.1 53.4 1.0 CA B:PHE538 4.1 52.0 1.0 C15 B:KR4702 4.1 64.3 1.0 CD1 B:ILE600 4.2 67.2 1.0 CG B:PHE599 4.4 55.6 1.0 O B:SER534 4.4 51.0 1.0 N B:PHE538 4.5 50.4 1.0 CE1 B:PHE538 4.5 50.6 1.0 C14 B:KR4702 4.6 55.9 1.0 CE2 B:PHE604 4.6 51.7 1.0 CZ B:PHE599 4.6 50.7 1.0 CG1 B:VAL596 4.8 64.3 1.0 CB B:PHE599 4.9 54.5 1.0 O B:VAL596 4.9 71.0 1.0

M.E.Gurney, R.A.Nugent, X.Mo, J.A.Sindac, T.J.Hagen, D.Fox Iii, J.M.O'donnell, C.Zhang, Y.Xu, H.T.Zhang, V.E.Groppi, M.Bailie, R.E.White, D.L.Romero, A.S.Vellekoop, J.R.Walker, M.D.Surman, L.Zhu, R.F.Campbell. Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors For the Treatment of Fragile X Syndrome and Other Brain Disorders. J.Med.Chem. V. 62 4884 2019.
ISSN: ISSN 0022-2623
PubMed: 31013090
DOI: 10.1021/ACS.JMEDCHEM.9B00193