Chlorine in PDB 3k3h: Crystal Structure of the PDE9A Catalytic Domain in Complex with (S)- BAY73-6691

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

The structure of Crystal Structure of the PDE9A Catalytic Domain in Complex with (S)- BAY73-6691, PDB code: 3k3h 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 / 2.50
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	103.272, 103.272, 271.098, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 24.5

The structure of Crystal Structure of the PDE9A Catalytic Domain in Complex with (S)- 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 (S)- BAY73-6691 (pdb code 3k3h). 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 (S)- BAY73-6691, PDB code: 3k3h:
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 (S)- 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 (S)- BAY73-6691 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:41.9 occ:1.00 CL1 A:BYE600 0.0 41.9 1.0 C2 A:BYE600 1.7 36.2 1.0 C3 A:BYE600 2.7 33.3 1.0 C7 A:BYE600 2.7 34.7 1.0 N8 A:BYE600 3.0 37.5 1.0 CE1 A:PHE456 3.1 40.3 1.0 N13 A:BYE600 3.1 43.4 1.0 C11 A:BYE600 3.2 39.5 1.0 CZ A:PHE456 3.5 38.1 1.0 CG A:MET365 4.0 40.4 1.0 N9 A:BYE600 4.0 39.0 1.0 C4 A:BYE600 4.0 30.6 1.0 C6 A:BYE600 4.0 32.3 1.0 CD1 A:PHE456 4.1 39.6 1.0 C14 A:BYE600 4.2 43.6 1.0 CG2 A:ILE403 4.3 35.0 1.0 C12 A:BYE600 4.3 38.9 1.0 CE A:MET365 4.4 40.4 1.0 C5 A:BYE600 4.5 32.9 1.0 SD A:MET365 4.6 43.0 1.0 C10 A:BYE600 4.7 35.4 1.0 CE2 A:PHE456 4.7 39.3 1.0 C18 A:BYE600 4.9 47.0 1.0 CB A:ILE403 5.0 39.2 1.0 CB A:MET365 5.0 38.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the PDE9A Catalytic Domain in Complex with (S)- 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 (S)- BAY73-6691 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:46.4 occ:1.00 CL1 B:BYE600 0.0 46.4 1.0 C2 B:BYE600 1.7 45.8 1.0 C3 B:BYE600 2.7 44.2 1.0 C7 B:BYE600 2.7 46.1 1.0 N8 B:BYE600 3.0 47.0 1.0 C11 B:BYE600 3.2 46.3 1.0 N13 B:BYE600 3.2 46.1 1.0 CE1 B:PHE456 3.4 45.3 1.0 CZ B:PHE456 3.8 46.6 1.0 CG B:MET365 3.8 36.3 1.0 N9 B:BYE600 4.0 46.8 1.0 C4 B:BYE600 4.0 44.5 1.0 C6 B:BYE600 4.0 44.5 1.0 CG2 B:ILE403 4.1 33.6 1.0 CE B:MET365 4.1 35.8 1.0 C12 B:BYE600 4.3 46.5 1.0 C14 B:BYE600 4.3 46.7 1.0 CD1 B:PHE456 4.4 46.3 1.0 SD B:MET365 4.5 39.5 1.0 C5 B:BYE600 4.5 43.9 1.0 C10 B:BYE600 4.7 45.0 1.0 CB B:MET365 4.8 36.4 1.0 CE2 B:PHE456 5.0 46.2 1.0 CB B:ILE403 5.0 38.6 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