Chlorine in PDB 3k3e: Crystal Structure of the PDE9A Catalytic Domain in Complex with (R)- BAY73-6691

All present enzymatic activity of Crystal Structure of the PDE9A Catalytic Domain in Complex with (R)- BAY73-6691:
3.1.4.35;

The structure of Crystal Structure of the PDE9A Catalytic Domain in Complex with (R)- BAY73-6691, PDB code: 3k3e was solved by H.Wang, X.Luo, M.Ye, J.Hou, H.Robinson, H.Ke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.70
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	103.190, 103.190, 270.849, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 25.8

The structure of Crystal Structure of the PDE9A Catalytic Domain in Complex with (R)- 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 the PDE9A Catalytic Domain in Complex with (R)- BAY73-6691 (pdb code 3k3e). 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 PDE9A Catalytic Domain in Complex with (R)- BAY73-6691, PDB code: 3k3e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the PDE9A Catalytic Domain in Complex with (R)- 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 the PDE9A Catalytic Domain in Complex with (R)- BAY73-6691 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:53.4 occ:1.00 CL1 A:PDB600 0.0 53.4 1.0 C2 A:PDB600 1.7 45.3 1.0 C3 A:PDB600 2.7 41.5 1.0 C7 A:PDB600 2.7 44.4 1.0 N8 A:PDB600 3.0 45.5 1.0 C11 A:PDB600 3.2 47.5 1.0 CE1 A:PHE456 3.2 52.1 1.0 N13 A:PDB600 3.2 48.7 1.0 CZ A:PHE456 3.5 52.6 1.0 N9 A:PDB600 3.8 44.9 1.0 CE A:MET365 3.9 46.9 1.0 C4 A:PDB600 4.0 41.4 1.0 C6 A:PDB600 4.0 43.6 1.0 CG A:MET365 4.0 42.9 1.0 C12 A:PDB600 4.2 48.0 1.0 C14 A:PDB600 4.3 48.9 1.0 CD1 A:PHE456 4.3 52.2 1.0 CG2 A:ILE403 4.3 39.5 1.0 C10 A:PDB600 4.5 45.0 1.0 C5 A:PDB600 4.5 43.2 1.0 SD A:MET365 4.7 50.4 1.0 CE2 A:PHE456 4.7 50.8 1.0 OH A:TYR424 5.0 47.5 1.0 CB A:MET365 5.0 43.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the PDE9A Catalytic Domain in Complex with (R)- 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 the PDE9A Catalytic Domain in Complex with (R)- BAY73-6691 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:47.2 occ:1.00 CL1 B:PDB600 0.0 47.2 1.0 C2 B:PDB600 1.7 44.7 1.0 C3 B:PDB600 2.7 43.5 1.0 C7 B:PDB600 2.7 44.6 1.0 N8 B:PDB600 3.0 44.1 1.0 C11 B:PDB600 3.2 44.0 1.0 CE1 B:PHE456 3.3 40.9 1.0 N13 B:PDB600 3.4 44.7 1.0 CZ B:PHE456 3.6 41.8 1.0 N9 B:PDB600 3.8 44.2 1.0 CG B:MET365 3.9 36.9 1.0 CG2 B:ILE403 3.9 35.4 1.0 C4 B:PDB600 4.0 44.1 1.0 C6 B:PDB600 4.0 44.0 1.0 CE B:MET365 4.1 38.6 1.0 C12 B:PDB600 4.2 43.0 1.0 SD B:MET365 4.3 40.3 1.0 CD1 B:PHE456 4.4 40.0 1.0 C14 B:PDB600 4.5 43.1 1.0 C10 B:PDB600 4.5 43.0 1.0 C5 B:PDB600 4.5 42.9 1.0 CE2 B:PHE456 4.7 40.5 1.0 CB B:ILE403 4.8 37.5 1.0

H.Wang, X.Luo, M.Ye, J.Hou, H.Robinson, H.Ke. Insight Into Binding of Phosphodiesterase-9A Selective Inhibitors By Crystal Structures and Mutagenesis J.Med.Chem. V. 53 1726 2010.
ISSN: ISSN 0022-2623
PubMed: 20121115
DOI: 10.1021/JM901519F