Zinc in PDB 4ddl: PDE10A Crystal Structure Complexed with Novel Inhibitor

All present enzymatic activity of PDE10A Crystal Structure Complexed with Novel Inhibitor:
3.1.4.17; 3.1.4.35;

The structure of PDE10A Crystal Structure Complexed with Novel Inhibitor, PDB code: 4ddl was solved by S.Chmait, S.Jordan, J.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.07
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	252.964, 252.964, 252.964, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 19.5

The binding sites of Zinc atom in the PDE10A Crystal Structure Complexed with Novel Inhibitor (pdb code 4ddl). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the PDE10A Crystal Structure Complexed with Novel Inhibitor, PDB code: 4ddl:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the PDE10A Crystal Structure Complexed with Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of PDE10A Crystal Structure Complexed with Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1001 b:27.0 occ:1.00 OD2 A:ASP554 2.1 20.7 1.0 NE2 A:HIS553 2.1 19.9 1.0 O A:HOH1227 2.1 33.1 1.0 NE2 A:HIS519 2.2 20.1 1.0 OD1 A:ASP664 2.2 22.1 1.0 O A:HOH1103 2.3 29.1 1.0 CD2 A:HIS553 3.0 19.6 1.0 CG A:ASP554 3.1 20.3 1.0 CD2 A:HIS519 3.1 20.2 1.0 CE1 A:HIS553 3.2 19.7 1.0 CG A:ASP664 3.2 22.4 1.0 CE1 A:HIS519 3.3 20.5 1.0 OD2 A:ASP664 3.5 23.5 1.0 OD1 A:ASP554 3.5 20.3 1.0 ZN A:ZN1002 3.7 32.6 1.0 O A:HOH1107 4.0 24.7 1.0 CD2 A:HIS515 4.1 24.2 1.0 CG A:HIS553 4.2 19.6 1.0 ND1 A:HIS553 4.2 19.5 1.0 O A:HOH1104 4.2 27.0 1.0 CB A:ASP554 4.3 20.1 1.0 CG A:HIS519 4.3 20.1 1.0 ND1 A:HIS519 4.4 20.4 1.0 NE2 A:HIS515 4.4 25.1 1.0 O A:HOH1127 4.4 39.6 1.0 CB A:ASP664 4.5 22.1 1.0 O A:HOH1191 4.7 19.9 1.0 CG2 A:VAL523 4.8 19.6 1.0 O A:ASP664 4.9 21.9 1.0 CA A:ASP664 4.9 21.9 1.0

Zinc binding site 2 out of 4 in the PDE10A Crystal Structure Complexed with Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of PDE10A Crystal Structure Complexed with Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1002 b:32.6 occ:1.00 O A:HOH1227 2.0 33.1 1.0 OD1 A:ASP554 2.2 20.3 1.0 O A:HOH1107 2.2 24.7 1.0 O A:HOH1191 2.2 19.9 1.0 O A:HOH1196 2.2 22.6 1.0 O A:HOH1173 2.3 19.4 1.0 CG A:ASP554 3.2 20.3 1.0 OD2 A:ASP554 3.5 20.7 1.0 ZN A:ZN1001 3.7 27.0 1.0 O A:HOH1103 3.9 29.1 1.0 O A:HOH1127 3.9 39.6 1.0 NE2 A:HIS585 4.1 21.5 1.0 OE2 A:GLU582 4.1 22.8 1.0 CD2 A:HIS553 4.2 19.6 1.0 CD2 A:HIS557 4.2 24.1 1.0 O A:HOH1105 4.3 27.3 1.0 OG1 A:THR623 4.3 21.6 1.0 O A:HIS553 4.3 20.3 1.0 CD2 A:HIS585 4.3 20.9 1.0 NE2 A:HIS557 4.3 24.6 1.0 OD2 A:ASP664 4.5 23.5 1.0 CD2 A:HIS515 4.5 24.2 1.0 CB A:ASP554 4.5 20.1 1.0 NE2 A:HIS553 4.5 19.9 1.0 O A:THR623 4.5 23.3 1.0 NE2 A:HIS515 4.6 25.1 1.0 CB A:THR623 4.7 22.1 1.0 CA A:ASP554 4.8 20.2 1.0 CG A:GLU582 4.9 22.3 1.0 CD A:GLU582 5.0 22.8 1.0

Zinc binding site 3 out of 4 in the PDE10A Crystal Structure Complexed with Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of PDE10A Crystal Structure Complexed with Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn801 b:28.4 occ:1.00 O B:HOH911 2.1 22.3 1.0 OD2 B:ASP554 2.1 22.1 1.0 OD1 B:ASP664 2.2 23.1 1.0 NE2 B:HIS519 2.2 21.0 1.0 NE2 B:HIS553 2.2 19.7 1.0 O B:HOH910 2.4 31.0 1.0 CD2 B:HIS553 3.0 20.0 1.0 CD2 B:HIS519 3.1 21.2 1.0 CG B:ASP664 3.1 23.7 1.0 CG B:ASP554 3.1 21.4 1.0 CE1 B:HIS519 3.2 21.0 1.0 CE1 B:HIS553 3.3 19.9 1.0 OD2 B:ASP664 3.4 24.4 1.0 OD1 B:ASP554 3.6 21.5 1.0 ZN B:ZN802 3.7 34.1 1.0 O B:HOH954 4.1 25.1 1.0 CD2 B:HIS515 4.1 25.6 1.0 CG B:HIS553 4.2 19.9 1.0 O B:HOH907 4.3 31.9 1.0 ND1 B:HIS519 4.3 21.1 1.0 CG B:HIS519 4.3 21.2 1.0 ND1 B:HIS553 4.3 19.8 1.0 CB B:ASP554 4.3 21.6 1.0 NE2 B:HIS515 4.4 26.5 1.0 CB B:ASP664 4.4 23.2 1.0 O B:HOH974 4.8 18.4 1.0 CG2 B:VAL523 4.8 20.1 1.0 O B:HOH990 4.8 42.2 1.0 CA B:ASP664 4.9 23.0 1.0 O B:ASP664 4.9 23.3 1.0

Zinc binding site 4 out of 4 in the PDE10A Crystal Structure Complexed with Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of PDE10A Crystal Structure Complexed with Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn802 b:34.1 occ:1.00 O B:HOH911 2.0 22.3 1.0 OD1 B:ASP554 2.2 21.5 1.0 O B:HOH952 2.2 19.8 1.0 O B:HOH974 2.2 18.4 1.0 O B:HOH954 2.2 25.1 1.0 O B:HOH977 2.3 23.4 1.0 CG B:ASP554 3.2 21.4 1.0 OD2 B:ASP554 3.4 22.1 1.0 ZN B:ZN801 3.7 28.4 1.0 O B:HOH910 4.0 31.0 1.0 OE2 B:GLU582 4.0 25.9 1.0 NE2 B:HIS585 4.1 22.6 1.0 CD2 B:HIS557 4.2 26.5 1.0 NE2 B:HIS557 4.3 27.0 1.0 OG1 B:THR623 4.3 22.2 1.0 CD2 B:HIS553 4.3 20.0 1.0 CD2 B:HIS585 4.3 22.4 1.0 O B:HIS553 4.4 21.2 1.0 O B:HOH930 4.4 30.8 1.0 OD2 B:ASP664 4.5 24.4 1.0 O B:HOH990 4.5 42.2 1.0 CD2 B:HIS515 4.5 25.6 1.0 CB B:ASP554 4.5 21.6 1.0 O B:THR623 4.6 23.9 1.0 NE2 B:HIS515 4.6 26.5 1.0 NE2 B:HIS553 4.7 19.7 1.0 CB B:THR623 4.7 22.3 1.0 CA B:ASP554 4.9 21.6 1.0 CD B:GLU582 4.9 25.3 1.0 CG B:GLU582 4.9 24.5 1.0

E.Hu, R.K.Kunz, S.Rumfelt, N.Chen, R.Burli, C.Li, K.L.Andrews, J.Zhang, S.Chmait, J.Kogan, M.Lindstrom, S.A.Hitchcock, J.Treanor. Discovery of Potent, Selective, and Metabolically Stable 4-(Pyridin-3-Yl)Cinnolines As Novel Phosphodiesterase 10A (PDE10A) Inhibitors. Bioorg.Med.Chem.Lett. V. 22 2262 2012.
ISSN: ISSN 0960-894X
PubMed: 22365755
DOI: 10.1016/J.BMCL.2012.01.086