Zinc in PDB 4p1r: Crystal Structure of PDE10A with Imidazo[4,5-B]Pyridines As Potent and Selective Inhibitors

All present enzymatic activity of Crystal Structure of PDE10A with Imidazo[4,5-B]Pyridines As Potent and Selective Inhibitors:
3.1.4.17; 3.1.4.35;

The structure of Crystal Structure of PDE10A with Imidazo[4,5-B]Pyridines As Potent and Selective Inhibitors, PDB code: 4p1r was solved by S.Chmait, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.81 / 2.24
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	252.971, 252.971, 252.971, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 18.9

The binding sites of Zinc atom in the Crystal Structure of PDE10A with Imidazo[4,5-B]Pyridines As Potent and Selective Inhibitors (pdb code 4p1r). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of PDE10A with Imidazo[4,5-B]Pyridines As Potent and Selective Inhibitors, PDB code: 4p1r:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of PDE10A with Imidazo[4,5-B]Pyridines As Potent and Selective Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of PDE10A with Imidazo[4,5-B]Pyridines As Potent and Selective Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1001 b:32.6 occ:1.00 NE2 A:HIS553 1.9 23.9 1.0 O A:HOH1261 2.1 24.7 1.0 OD2 A:ASP554 2.2 26.3 1.0 OD1 A:ASP664 2.2 24.4 1.0 O A:HOH1352 2.3 33.2 1.0 NE2 A:HIS519 2.3 26.2 1.0 CE1 A:HIS553 2.9 25.2 1.0 CD2 A:HIS553 3.0 22.0 1.0 CD2 A:HIS519 3.1 21.8 1.0 CG A:ASP554 3.1 25.0 1.0 CG A:ASP664 3.2 28.7 1.0 CE1 A:HIS519 3.4 25.2 1.0 OD2 A:ASP664 3.5 29.8 1.0 OD1 A:ASP554 3.6 23.5 1.0 ZN A:ZN1002 3.7 37.8 1.0 CD2 A:HIS515 4.0 26.7 1.0 ND1 A:HIS553 4.0 21.1 1.0 O A:HOH1225 4.0 28.0 1.0 O A:HOH1180 4.1 32.7 1.0 CG A:HIS553 4.1 22.4 1.0 NE2 A:HIS515 4.3 29.9 1.0 CG A:HIS519 4.3 27.6 1.0 CB A:ASP554 4.4 20.6 1.0 ND1 A:HIS519 4.4 26.2 1.0 CB A:ASP664 4.5 25.1 1.0 O A:HOH1262 4.6 20.6 1.0 O A:HOH1363 4.7 44.9 1.0 CG2 A:VAL523 4.8 20.2 1.0 O A:ASP664 4.9 25.8 1.0 CA A:ASP664 4.9 24.4 1.0

Zinc binding site 2 out of 4 in the Crystal Structure of PDE10A with Imidazo[4,5-B]Pyridines As Potent and Selective Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of PDE10A with Imidazo[4,5-B]Pyridines As Potent and Selective Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1002 b:37.8 occ:1.00 O A:HOH1261 2.1 24.7 1.0 O A:HOH1262 2.2 20.6 1.0 OD1 A:ASP554 2.2 23.5 1.0 O A:HOH1225 2.2 28.0 1.0 O A:HOH1202 2.3 22.6 1.0 O A:HOH1227 2.4 26.6 1.0 CG A:ASP554 3.2 25.0 1.0 OD2 A:ASP554 3.5 26.3 1.0 ZN A:ZN1001 3.7 32.6 1.0 O A:HOH1363 3.8 44.9 1.0 O A:HOH1352 4.0 33.2 1.0 CD2 A:HIS553 4.0 22.0 1.0 OE2 A:GLU582 4.0 28.9 1.0 OG1 A:THR623 4.1 25.8 1.0 NE2 A:HIS585 4.1 27.3 1.0 NE2 A:HIS553 4.3 23.9 1.0 CD2 A:HIS557 4.3 27.3 1.0 O A:HOH1337 4.3 31.8 1.0 CD2 A:HIS585 4.4 26.3 1.0 NE2 A:HIS557 4.4 32.5 1.0 O A:HIS553 4.4 24.2 1.0 OD2 A:ASP664 4.5 29.8 1.0 CB A:ASP554 4.5 20.6 1.0 CD2 A:HIS515 4.5 26.7 1.0 O A:THR623 4.6 26.6 1.0 NE2 A:HIS515 4.7 29.9 1.0 CB A:THR623 4.7 27.5 1.0 CG A:GLU582 4.7 23.3 1.0 CA A:ASP554 4.9 23.2 1.0 CD A:GLU582 4.9 26.4 1.0

Zinc binding site 3 out of 4 in the Crystal Structure of PDE10A with Imidazo[4,5-B]Pyridines As Potent and Selective Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of PDE10A with Imidazo[4,5-B]Pyridines As Potent and Selective Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn801 b:33.6 occ:1.00 O B:HOH1033 2.0 23.1 1.0 OD2 B:ASP554 2.2 23.5 1.0 OD1 B:ASP664 2.2 28.6 1.0 NE2 B:HIS553 2.3 22.0 1.0 NE2 B:HIS519 2.3 26.8 1.0 O B:HOH1091 2.4 31.1 1.0 CG B:ASP664 3.1 27.2 1.0 CD2 B:HIS553 3.1 21.9 1.0 CG B:ASP554 3.1 22.9 1.0 CD2 B:HIS519 3.2 23.0 1.0 OD2 B:ASP664 3.3 28.5 1.0 CE1 B:HIS553 3.3 23.1 1.0 CE1 B:HIS519 3.3 26.3 1.0 OD1 B:ASP554 3.5 24.2 1.0 ZN B:ZN802 3.7 37.5 1.0 CD2 B:HIS515 4.0 29.0 1.0 O B:HOH1090 4.1 28.6 1.0 O B:HOH1219 4.3 28.4 1.0 CG B:HIS553 4.3 21.7 1.0 CB B:ASP554 4.4 23.2 1.0 CG B:HIS519 4.4 28.3 1.0 ND1 B:HIS553 4.4 18.6 1.0 ND1 B:HIS519 4.4 25.3 1.0 CB B:ASP664 4.4 28.2 1.0 NE2 B:HIS515 4.5 32.5 1.0 O B:HOH1035 4.5 47.5 1.0 O B:HOH1058 4.6 22.1 1.0 CG2 B:VAL523 4.8 23.7 1.0 CA B:ASP664 4.9 24.6 1.0 O B:ASP664 4.9 26.7 1.0

Zinc binding site 4 out of 4 in the Crystal Structure of PDE10A with Imidazo[4,5-B]Pyridines As Potent and Selective Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of PDE10A with Imidazo[4,5-B]Pyridines As Potent and Selective Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn802 b:37.5 occ:1.00 O B:HOH1033 2.1 23.1 1.0 O B:HOH1058 2.1 22.1 1.0 OD1 B:ASP554 2.2 24.2 1.0 O B:HOH1090 2.3 28.6 1.0 O B:HOH977 2.3 26.2 1.0 O B:HOH982 2.4 25.5 1.0 CG B:ASP554 3.2 22.9 1.0 OD2 B:ASP554 3.5 23.5 1.0 ZN B:ZN801 3.7 33.6 1.0 O B:HOH1035 3.9 47.5 1.0 O B:HOH1091 4.0 31.1 1.0 OE2 B:GLU582 4.1 28.8 1.0 NE2 B:HIS585 4.1 26.4 1.0 OG1 B:THR623 4.3 26.1 1.0 O B:HOH1186 4.3 28.4 1.0 CD2 B:HIS553 4.3 21.9 1.0 CD2 B:HIS557 4.3 26.3 1.0 NE2 B:HIS557 4.4 31.5 1.0 O B:HIS553 4.4 20.9 1.0 CD2 B:HIS585 4.4 24.8 1.0 OD2 B:ASP664 4.4 28.5 1.0 CB B:ASP554 4.5 23.2 1.0 CD2 B:HIS515 4.5 29.0 1.0 O B:THR623 4.6 27.4 1.0 CB B:THR623 4.7 28.3 1.0 NE2 B:HIS553 4.7 22.0 1.0 NE2 B:HIS515 4.8 32.5 1.0 CG B:GLU582 4.8 23.4 1.0 CA B:ASP554 4.9 23.8 1.0 CD B:GLU582 4.9 28.9 1.0

E.Hu, K.Andrews, S.Chmait, X.Zhao, C.Davis, S.Miller, G.Hill Della Puppa, M.Dovlatyan, H.Chen, D.Lester-Zeiner, J.Able, C.Biorn, J.Ma, J.Shi, J.Treanor, J.R.Allen. Discovery of Novel Imidazo[4,5-B]Pyridines As Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A). Acs Med.Chem.Lett. V. 5 700 2014.
ISSN: ISSN 1948-5875
PubMed: 24944747
DOI: 10.1021/ML5000993