Chlorine in PDB 3qi3: Crystal Structure of PDE9A(Q453E) in Complex with Inhibitor BAY73-6691

All present enzymatic activity of Crystal Structure of PDE9A(Q453E) in Complex with Inhibitor BAY73-6691:
3.1.4.35;

The structure of Crystal Structure of PDE9A(Q453E) in Complex with Inhibitor BAY73-6691, PDB code: 3qi3 was solved by J.Hou, J.Xu, M.Liu, R.Zhao, H.Lou, H.Ke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.30
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	103.127, 103.127, 270.441, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 24.2

The structure of Crystal Structure of PDE9A(Q453E) in Complex with Inhibitor BAY73-6691 also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Magnesium	(Mg)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of PDE9A(Q453E) in Complex with Inhibitor BAY73-6691 (pdb code 3qi3). 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 PDE9A(Q453E) in Complex with Inhibitor BAY73-6691, PDB code: 3qi3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of PDE9A(Q453E) in Complex with Inhibitor BAY73-6691


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 PDE9A(Q453E) in Complex with Inhibitor BAY73-6691 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:57.9 occ:1.00 CL1 A:PDB600 0.0 57.9 1.0 C2 A:PDB600 1.7 50.4 1.0 C3 A:PDB600 2.7 48.7 1.0 C7 A:PDB600 2.7 49.3 1.0 N8 A:PDB600 3.0 50.2 1.0 N13 A:PDB600 3.1 53.3 1.0 CE1 A:PHE456 3.1 39.3 1.0 C11 A:PDB600 3.1 52.1 1.0 CZ A:PHE456 3.4 39.7 1.0 N9 A:PDB600 4.0 51.4 1.0 C4 A:PDB600 4.0 47.5 1.0 C6 A:PDB600 4.0 46.2 1.0 CG2 A:ILE403 4.1 37.9 1.0 CG A:MET365 4.1 45.3 1.0 C14 A:PDB600 4.1 56.5 1.0 CD1 A:PHE456 4.2 41.3 1.0 C12 A:PDB600 4.3 53.1 1.0 CE A:MET365 4.5 42.1 1.0 C5 A:PDB600 4.5 47.7 1.0 CE2 A:PHE456 4.5 39.4 1.0 O A:HOH548 4.6 52.1 1.0 C10 A:PDB600 4.7 49.9 1.0 SD A:MET365 4.7 46.0 1.0 C18 A:PDB600 4.8 61.2 1.0 CB A:ILE403 4.9 40.2 1.0 C20 A:PDB600 4.9 68.6 1.0 OH A:TYR424 5.0 46.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of PDE9A(Q453E) in Complex with Inhibitor BAY73-6691


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 PDE9A(Q453E) in Complex with Inhibitor BAY73-6691 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:73.0 occ:1.00 CL1 B:PDB600 0.0 73.0 1.0 C2 B:PDB600 1.7 71.0 1.0 C3 B:PDB600 2.7 71.4 1.0 C7 B:PDB600 2.7 70.6 1.0 N8 B:PDB600 3.0 68.9 1.0 C11 B:PDB600 3.2 67.6 1.0 N13 B:PDB600 3.3 66.4 1.0 CD1 B:PHE456 3.5 40.6 1.0 CE1 B:PHE456 3.6 39.4 1.0 N9 B:PDB600 3.9 68.7 1.0 C4 B:PDB600 4.0 72.6 1.0 C6 B:PDB600 4.0 72.1 1.0 C12 B:PDB600 4.3 67.2 1.0 C14 B:PDB600 4.3 67.4 1.0 CE B:MET365 4.5 43.2 1.0 C5 B:PDB600 4.5 73.0 1.0 C10 B:PDB600 4.6 67.4 1.0 CG2 B:VAL460 4.7 43.5 1.0 CG B:PHE456 4.8 42.4 1.0 CZ B:PHE456 4.8 41.7 1.0

J.Hou, J.Xu, M.Liu, R.Zhao, H.B.Luo, H.Ke. Structural Asymmetry of Phosphodiesterase-9, Potential Protonation of A Glutamic Acid, and Role of the Invariant Glutamine. Plos One V. 6 18092 2011.
ISSN: ESSN 1932-6203
PubMed: 21483814
DOI: 10.1371/JOURNAL.PONE.0018092