Zinc in PDB 6ko0: The Crystal Structue of PDE10A Complexed with 1I

All present enzymatic activity of The Crystal Structue of PDE10A Complexed with 1I:
3.1.4.17; 3.1.4.35;

The structure of The Crystal Structue of PDE10A Complexed with 1I, PDB code: 6ko0 was solved by Y.-Y.Huang, Y.F.Yu, C.Zhang, L.Guo, D.Wu, H.-B.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.78 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.213, 81.535, 161.375, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 32.7

The structure of The Crystal Structue of PDE10A Complexed with 1I 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 1I (pdb code 6ko0). 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 1I, PDB code: 6ko0:
Jump to Zinc binding site number: 1; 2;

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


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 1I within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn802 b:42.1 occ:1.00 OD2 A:ASP564 2.2 20.6 1.0 OD1 A:ASP674 2.4 18.8 1.0 NE2 A:HIS529 2.6 14.7 1.0 NE2 A:HIS563 2.7 15.4 1.0 O A:HOH934 2.8 19.1 1.0 CG A:ASP564 3.2 19.9 1.0 CE1 A:HIS529 3.3 16.5 1.0 CG A:ASP674 3.4 17.2 1.0 CD2 A:HIS563 3.4 15.5 1.0 CD2 A:HIS529 3.4 12.4 1.0 MG A:MG803 3.4 17.2 1.0 OD1 A:ASP564 3.6 18.2 1.0 CE1 A:HIS563 3.8 13.9 1.0 OD2 A:ASP674 3.8 23.0 1.0 CD2 A:HIS525 4.0 18.8 1.0 NE2 A:HIS525 4.1 19.6 1.0 ND1 A:HIS529 4.3 13.9 1.0 CB A:ASP564 4.4 16.9 1.0 CG A:HIS529 4.4 15.1 1.0 O A:HOH905 4.6 17.2 1.0 CG A:HIS563 4.6 17.2 1.0 CB A:ASP674 4.7 14.4 1.0 O A:ASP674 4.7 16.4 1.0 ND1 A:HIS563 4.8 14.5 1.0 CG2 A:VAL533 4.9 12.0 1.0 CA A:ASP674 4.9 17.7 1.0

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


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 1I within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn802 b:37.3 occ:1.00 OD1 B:ASP674 2.0 16.1 1.0 NE2 B:HIS563 2.2 21.0 1.0 CE1 B:HIS529 2.4 18.7 1.0 OD2 B:ASP564 2.5 24.1 1.0 O B:HOH934 2.5 25.0 1.0 CG B:ASP674 2.9 17.0 1.0 OD2 B:ASP674 3.1 19.0 1.0 CE1 B:HIS563 3.1 18.4 1.0 CD2 B:HIS563 3.2 19.8 1.0 ND1 B:HIS529 3.2 16.1 1.0 O B:HOH975 3.4 19.5 1.0 NE2 B:HIS529 3.4 18.9 1.0 CG B:ASP564 3.5 26.7 1.0 O B:HOH958 3.7 16.1 1.0 OD1 B:ASP564 3.9 25.6 1.0 MG B:MG803 3.9 24.4 1.0 CD2 B:HIS525 4.0 22.0 1.0 ND1 B:HIS563 4.2 22.7 1.0 CB B:ASP674 4.2 18.0 1.0 CG B:HIS563 4.3 22.5 1.0 NE2 B:HIS525 4.3 27.1 1.0 CG B:HIS529 4.5 12.2 1.0 CD2 B:HIS529 4.6 13.4 1.0 CA B:ASP674 4.7 16.0 1.0 CB B:ASP564 4.7 24.1 1.0 O B:ASP674 4.9 19.1 1.0 CG2 B:VAL533 4.9 10.0 1.0

Y.F.Yu, C.Zhang, Y.Y.Huang, S.Zhang, Q.Zhou, X.Li, Z.Lai, Z.Li, Y.Gao, Y.Wu, L.Guo, D.Wu, H.B.Luo. Discovery and Optimization of Chromone Derivatives As Novel Selective Phosphodiesterase 10 Inhibitors. Acs Chem Neurosci 2020.
ISSN: ESSN 1948-7193
PubMed: 32105440
DOI: 10.1021/ACSCHEMNEURO.0C00024