Zinc in PDB 4p0n: Crystal Structure of PDE10A with A Novel Imidazo[4,5-B]Pyridine Inhibitor

All present enzymatic activity of Crystal Structure of PDE10A with A Novel Imidazo[4,5-B]Pyridine Inhibitor:
3.1.4.17; 3.1.4.35;

The structure of Crystal Structure of PDE10A with A Novel Imidazo[4,5-B]Pyridine Inhibitor, PDB code: 4p0n was solved by S.Chmait, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.08
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	253.283, 253.283, 253.283, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 18.2

The binding sites of Zinc atom in the Crystal Structure of PDE10A with A Novel Imidazo[4,5-B]Pyridine Inhibitor (pdb code 4p0n). 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 A Novel Imidazo[4,5-B]Pyridine Inhibitor, PDB code: 4p0n:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of PDE10A with A Novel Imidazo[4,5-B]Pyridine Inhibitor


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 A Novel Imidazo[4,5-B]Pyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn803 b:36.5 occ:1.00 O A:HOH1121 2.0 26.9 1.0 OD2 A:ASP554 2.1 25.5 1.0 O A:HOH1119 2.2 40.9 1.0 OD1 A:ASP664 2.3 29.0 1.0 NE2 A:HIS553 2.3 27.3 1.0 NE2 A:HIS519 2.4 28.1 1.0 CG A:ASP554 3.1 25.3 1.0 CD2 A:HIS519 3.1 27.5 1.0 CG A:ASP664 3.2 28.0 1.0 CD2 A:HIS553 3.2 26.7 1.0 CE1 A:HIS553 3.3 26.6 1.0 OD2 A:ASP664 3.5 28.8 1.0 CE1 A:HIS519 3.5 27.4 1.0 OD1 A:ASP554 3.6 25.3 1.0 ZN A:ZN804 3.7 41.0 1.0 O A:HOH1120 4.0 33.8 1.0 CD2 A:HIS515 4.1 30.4 1.0 O A:HOH1118 4.3 31.9 1.0 CB A:ASP554 4.3 25.4 1.0 CG A:HIS553 4.3 26.3 1.0 ND1 A:HIS553 4.3 26.4 1.0 CG A:HIS519 4.4 27.4 1.0 O A:HOH1128 4.4 53.4 1.0 CB A:ASP664 4.5 27.9 1.0 NE2 A:HIS515 4.5 30.8 1.0 ND1 A:HIS519 4.5 27.7 1.0 O A:HOH987 4.7 31.3 1.0 CG2 A:VAL523 4.8 25.7 1.0 CA A:ASP664 4.9 27.8 1.0 O A:ASP664 5.0 26.9 1.0

Zinc binding site 2 out of 4 in the Crystal Structure of PDE10A with A Novel Imidazo[4,5-B]Pyridine Inhibitor


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 A Novel Imidazo[4,5-B]Pyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn804 b:41.0 occ:1.00 O A:HOH1121 2.1 26.9 1.0 O A:HOH987 2.2 31.3 1.0 OD1 A:ASP554 2.2 25.3 1.0 O A:HOH1016 2.2 30.4 1.0 O A:HOH1120 2.3 33.8 1.0 O A:HOH958 2.3 27.7 1.0 CG A:ASP554 3.2 25.3 1.0 OD2 A:ASP554 3.5 25.5 1.0 ZN A:ZN803 3.7 36.5 1.0 O A:HOH1128 3.9 53.4 1.0 O A:HOH1119 4.0 40.9 1.0 NE2 A:HIS585 4.0 26.9 1.0 OE2 A:GLU582 4.1 28.8 1.0 CD2 A:HIS557 4.2 29.4 1.0 OG1 A:THR623 4.2 27.1 1.0 O A:HIS553 4.3 26.4 1.0 NE2 A:HIS557 4.3 29.2 1.0 O A:HOH1154 4.3 52.1 1.0 CD2 A:HIS585 4.3 26.8 1.0 CD2 A:HIS553 4.3 26.7 1.0 CB A:ASP554 4.5 25.4 1.0 O A:THR623 4.5 29.3 1.0 OD2 A:ASP664 4.5 28.8 1.0 CD2 A:HIS515 4.6 30.4 1.0 CB A:THR623 4.7 27.4 1.0 NE2 A:HIS553 4.7 27.3 1.0 NE2 A:HIS515 4.7 30.8 1.0 CA A:ASP554 4.8 25.8 1.0 CG A:GLU582 4.9 27.6 1.0 CD A:GLU582 4.9 27.7 1.0 O A:HOH949 5.0 35.9 1.0

Zinc binding site 3 out of 4 in the Crystal Structure of PDE10A with A Novel Imidazo[4,5-B]Pyridine Inhibitor


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 A Novel Imidazo[4,5-B]Pyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn803 b:38.3 occ:1.00 O B:HOH1049 2.1 28.1 1.0 OD2 B:ASP554 2.1 26.8 1.0 OD1 B:ASP664 2.2 26.3 1.0 NE2 B:HIS553 2.4 25.2 1.0 NE2 B:HIS519 2.4 25.6 1.0 O B:HOH948 2.4 46.6 1.0 CG B:ASP664 3.1 26.8 1.0 CD2 B:HIS553 3.1 25.7 1.0 CG B:ASP554 3.1 26.8 1.0 CD2 B:HIS519 3.3 25.8 1.0 OD2 B:ASP664 3.4 25.8 1.0 CE1 B:HIS519 3.4 25.5 1.0 CE1 B:HIS553 3.5 25.4 1.0 OD1 B:ASP554 3.6 27.6 1.0 ZN B:ZN804 3.6 40.9 1.0 O B:HOH1133 4.1 34.5 1.0 CD2 B:HIS515 4.1 29.8 1.0 CG B:HIS553 4.3 25.7 1.0 CB B:ASP554 4.3 27.0 1.0 CB B:ASP664 4.4 27.0 1.0 O B:HOH1146 4.4 46.7 1.0 ND1 B:HIS553 4.5 25.5 1.0 CG B:HIS519 4.5 25.4 1.0 ND1 B:HIS519 4.5 25.3 1.0 O B:HOH1143 4.5 35.2 1.0 O B:HOH988 4.5 31.8 1.0 NE2 B:HIS515 4.5 30.0 1.0 CG2 B:VAL523 4.9 25.9 1.0 CA B:ASP664 4.9 27.3 1.0 O B:ASP664 4.9 27.8 1.0

Zinc binding site 4 out of 4 in the Crystal Structure of PDE10A with A Novel Imidazo[4,5-B]Pyridine Inhibitor


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 A Novel Imidazo[4,5-B]Pyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn804 b:40.9 occ:1.00 O B:HOH1049 2.0 28.1 1.0 O B:HOH988 2.0 31.8 1.0 OD1 B:ASP554 2.2 27.6 1.0 O B:HOH1133 2.2 34.5 1.0 O B:HOH955 2.3 26.4 1.0 O B:HOH958 2.3 27.0 1.0 CG B:ASP554 3.1 26.8 1.0 OD2 B:ASP554 3.4 26.8 1.0 ZN B:ZN803 3.6 38.3 1.0 O B:HOH1146 3.9 46.7 1.0 OE2 B:GLU582 4.0 30.2 1.0 NE2 B:HIS585 4.1 27.0 1.0 CD2 B:HIS557 4.1 30.0 1.0 NE2 B:HIS557 4.1 30.5 1.0 O B:HOH948 4.1 46.6 1.0 OG1 B:THR623 4.2 28.8 1.0 O B:HIS553 4.3 26.5 1.0 CD2 B:HIS585 4.3 26.8 1.0 CD2 B:HIS553 4.3 25.7 1.0 O B:HOH1142 4.3 38.8 1.0 CB B:ASP554 4.5 27.0 1.0 OD2 B:ASP664 4.5 25.8 1.0 O B:THR623 4.5 29.4 1.0 CB B:THR623 4.6 28.4 1.0 CD2 B:HIS515 4.7 29.8 1.0 NE2 B:HIS553 4.7 25.2 1.0 CA B:ASP554 4.8 27.0 1.0 NE2 B:HIS515 4.8 30.0 1.0 CD B:GLU582 4.9 29.5 1.0 CG B:GLU582 4.9 29.0 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