Zinc in PDB 4ajm: Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors

All present enzymatic activity of Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors:
3.1.4.17; 3.1.4.35;

The structure of Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors, PDB code: 4ajm was solved by S.Geschwindner, P.Johansson, L.Spadola, T.Akerud, E.Back, P.Hillertz, R.Horsefeld, C.Scott, N.Spear, G.Tian, A.Tigerstrom, D.Aharony, J.S.Albert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.63 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.986, 81.694, 164.764, 90.00, 90.00, 90.00
R / Rfree (%)	21.03 / 24.51

The structure of Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Magnesium	(Mg)	2 atoms

The binding sites of Zinc atom in the Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors (pdb code 4ajm). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors, PDB code: 4ajm:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1402 b:51.5 occ:1.00 O A:HOH2029 2.1 56.0 1.0 OD2 A:ASP564 2.1 58.6 1.0 NE2 A:HIS563 2.2 50.5 1.0 NE2 A:HIS529 2.2 42.5 1.0 OD1 A:ASP674 2.2 39.9 1.0 CD2 A:HIS563 3.1 50.7 1.0 CG A:ASP674 3.1 39.9 1.0 CG A:ASP564 3.1 55.6 1.0 CD2 A:HIS529 3.1 42.9 1.0 CE1 A:HIS529 3.2 41.3 1.0 CE1 A:HIS563 3.2 50.2 1.0 OD2 A:ASP674 3.3 43.4 1.0 OD1 A:ASP564 3.6 56.4 1.0 MG A:MG1403 3.8 48.8 1.0 O A:HOH2024 3.9 52.5 1.0 CD2 A:HIS525 3.9 59.3 1.0 O A:HOH2023 4.0 54.2 1.0 CG A:HIS563 4.2 48.4 1.0 CG A:HIS529 4.3 40.2 1.0 NE2 A:HIS525 4.3 58.5 1.0 CB A:ASP564 4.3 46.8 1.0 ND1 A:HIS563 4.3 49.6 1.0 ND1 A:HIS529 4.3 41.2 1.0 CB A:ASP674 4.4 40.0 1.0 O A:HOH2034 4.7 47.3 1.0 O A:HOH2028 4.7 37.4 1.0 CG2 A:VAL533 4.8 37.9 1.0 CA A:ASP674 4.9 39.4 1.0 O A:ASP674 5.0 45.8 1.0

Zinc binding site 2 out of 2 in the Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn1402 b:47.2 occ:1.00 OD1 D:ASP674 2.1 44.8 1.0 NE2 D:HIS563 2.2 37.7 1.0 OD2 D:ASP564 2.2 62.3 1.0 NE2 D:HIS529 2.2 40.5 1.0 O D:HOH2026 2.3 38.0 1.0 CG D:ASP674 3.0 48.9 1.0 CD2 D:HIS563 3.0 38.4 1.0 CG D:ASP564 3.2 50.3 1.0 CD2 D:HIS529 3.2 41.1 1.0 OD2 D:ASP674 3.2 61.1 1.0 CE1 D:HIS529 3.2 40.9 1.0 CE1 D:HIS563 3.2 38.3 1.0 OD1 D:ASP564 3.6 50.0 1.0 O D:HOH2022 3.8 44.4 1.0 MG D:MG1403 3.8 42.5 1.0 CD2 D:HIS525 3.9 53.2 1.0 CG D:HIS563 4.2 38.0 1.0 O D:HOH2019 4.2 38.6 1.0 ND1 D:HIS563 4.3 39.4 1.0 NE2 D:HIS525 4.3 52.7 1.0 CG D:HIS529 4.4 41.4 1.0 CB D:ASP674 4.4 36.7 1.0 ND1 D:HIS529 4.4 42.4 1.0 CB D:ASP564 4.4 39.7 1.0 CG2 D:VAL533 4.8 34.0 1.0 CA D:ASP674 4.8 33.4 1.0 O D:HOH2033 4.8 39.6 1.0 O D:ASP674 4.9 38.1 1.0

S.Geschwindner, P.Johansson, L.Spadola, T.Akerud, E.Back, P.Hillertz, R.Horsefeld, C.Scott, N.Spear, G.Tian, A.Tigerstrom, D.Aharony, J.S.Albert. Development of A Plate-Based Optical Biosensor Methodology to Identify PDE10 Fragment Inhibitors To Be Published.