Zinc in PDB 6kze: The Crystal Structue of PDE10A Complexed with 4D

All present enzymatic activity of The Crystal Structue of PDE10A Complexed with 4D:
3.1.4.17; 3.1.4.35;

The structure of The Crystal Structue of PDE10A Complexed with 4D, PDB code: 6kze was solved by Y.Yang, S.Zhang, Q.Zhou, Y.-Y.Huang, L.Guo, H.-B.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.27 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.495, 81.147, 162.132, 90.00, 90.00, 90.00
R / Rfree (%)	24.2 / 32.8

The structure of The Crystal Structue of PDE10A Complexed with 4D also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Zinc atom in the The Crystal Structue of PDE10A Complexed with 4D (pdb code 6kze). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the The Crystal Structue of PDE10A Complexed with 4D, PDB code: 6kze:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the The Crystal Structue of PDE10A Complexed with 4D


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of The Crystal Structue of PDE10A Complexed with 4D within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn802 b:56.0 occ:1.00 OD2 A:ASP564 2.1 30.5 1.0 O A:HOH909 2.2 34.4 1.0 NE2 A:HIS563 2.3 34.2 1.0 OD1 A:ASP674 2.3 27.7 1.0 NE2 A:HIS529 2.7 29.0 1.0 CD2 A:HIS563 2.8 34.6 1.0 OD2 A:ASP674 2.9 28.5 1.0 CG A:ASP674 2.9 27.9 1.0 CD2 A:HIS529 3.2 26.6 1.0 CG A:ASP564 3.2 34.7 1.0 MG A:MG803 3.4 27.5 1.0 CE1 A:HIS563 3.5 31.3 1.0 OD1 A:ASP564 3.8 32.3 1.0 CE1 A:HIS529 3.9 28.7 1.0 CD2 A:HIS525 4.0 36.2 1.0 CG A:HIS563 4.1 32.4 1.0 NE2 A:HIS525 4.3 42.4 1.0 CB A:ASP674 4.3 32.4 1.0 CB A:ASP564 4.3 37.2 1.0 ND1 A:HIS563 4.4 34.5 1.0 CG A:HIS529 4.5 20.0 1.0 CG2 A:VAL533 4.7 20.4 1.0 ND1 A:HIS529 4.8 29.7 1.0 CA A:ASP674 4.9 21.9 1.0 O A:HOH918 5.0 29.2 1.0 O A:ASP674 5.0 27.2 1.0 O A:HOH941 5.0 28.7 1.0

Zinc binding site 2 out of 2 in the The Crystal Structue of PDE10A Complexed with 4D


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of The Crystal Structue of PDE10A Complexed with 4D within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn802 b:51.7 occ:1.00 OD2 B:ASP564 1.7 34.1 1.0 OD1 B:ASP674 1.9 23.9 1.0 NE2 B:HIS529 2.0 26.9 1.0 NE2 B:HIS563 2.2 32.4 1.0 CG B:ASP674 2.4 28.3 1.0 OD2 B:ASP674 2.5 29.5 1.0 O B:HOH901 2.6 47.0 1.0 CD2 B:HIS563 2.9 33.3 1.0 CG B:ASP564 2.9 41.9 1.0 CD2 B:HIS529 2.9 31.1 1.0 CE1 B:HIS529 3.1 27.8 1.0 CE1 B:HIS563 3.4 34.0 1.0 OD1 B:ASP564 3.5 40.5 1.0 MG B:MG803 3.7 34.3 1.0 CD2 B:HIS525 3.9 40.7 1.0 CB B:ASP674 3.9 32.5 1.0 CB B:ASP564 4.0 37.6 1.0 CG B:HIS529 4.1 24.5 1.0 CG B:HIS563 4.1 35.3 1.0 ND1 B:HIS529 4.2 23.8 1.0 O B:HOH909 4.3 29.8 1.0 NE2 B:HIS525 4.3 39.8 1.0 ND1 B:HIS563 4.3 34.7 1.0 CA B:ASP674 4.8 22.0 1.0 CG2 B:VAL533 4.8 23.0 1.0 O B:ASP674 5.0 20.6 1.0

Y.Yang, S.Zhang, Q.Zhou, Y.-Y.Huang, J.Huang, Z.Li, Y.Gao, Y.Wu, D.Wu, H.-B.Luo, L.Guo. Novel Potent and Highly Selective Benzoimidazole-Based Phosphodiesterase 10 Inhibitors with Improved Solubility and Pharmacokinetic Properties For the Treatment of Pulmonary Arterial Hypertension To Be Published.