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Zinc in PDB 4ys7: Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A

Enzymatic activity of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A

All present enzymatic activity of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A, PDB code: 4ys7 was solved by D.F.Burdi, L.Herman, T.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.975, 81.630, 160.631, 90.00, 90.00, 90.00
R / Rfree (%) 23.4 / 32.1

Other elements in 4ys7:

The structure of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A (pdb code 4ys7). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A, PDB code: 4ys7:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4ys7

Go back to Zinc Binding Sites List in 4ys7
Zinc binding site 1 out of 2 in the Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:46.6
occ:1.00
 OD2 A:ASP564 1.9 49.2 1.0
OD1 A:ASP674 1.9 38.1 1.0
NE2 A:HIS563 2.1 46.9 1.0
NE2 A:HIS529 2.2 31.7 1.0
O A:HOH904 2.3 38.0 1.0
CG A:ASP674 2.8 38.0 1.0
CE1 A:HIS529 3.0 31.9 1.0
CG A:ASP564 3.0 48.8 1.0
CD2 A:HIS563 3.0 45.2 1.0
OD2 A:ASP674 3.0 39.8 1.0
CE1 A:HIS563 3.1 46.6 1.0
CD2 A:HIS529 3.3 36.0 1.0
OD1 A:ASP564 3.5 45.1 1.0
O A:HOH910 3.5 56.2 1.0
MG A:MG802 3.9 29.9 1.0
CD2 A:HIS525 4.1 47.6 1.0
ND1 A:HIS529 4.2 33.4 1.0
ND1 A:HIS563 4.2 44.7 1.0
CG A:HIS563 4.2 44.5 1.0
CB A:ASP674 4.2 37.0 1.0
CB A:ASP564 4.2 47.8 1.0
CG A:HIS529 4.4 37.2 1.0
NE2 A:HIS525 4.4 50.7 1.0
CA A:ASP674 4.7 37.6 1.0
O A:HOH902 4.8 32.9 1.0
CG2 A:VAL533 4.8 35.4 1.0
O A:HOH903 4.9 26.8 1.0
O A:ASP674 4.9 37.6 1.0

Zinc binding site 2 out of 2 in 4ys7

Go back to Zinc Binding Sites List in 4ys7
Zinc binding site 2 out of 2 in the Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:43.4
occ:1.00
 NE2 B:HIS563 2.0 39.9 1.0
OD1 B:ASP674 2.0 38.0 1.0
O B:HOH912 2.1 41.7 1.0
OD2 B:ASP564 2.2 36.1 1.0
NE2 B:HIS529 2.3 38.0 1.0
CG B:ASP674 2.9 39.2 1.0
CE1 B:HIS563 2.9 36.6 1.0
CD2 B:HIS563 3.0 37.1 1.0
OD2 B:ASP674 3.1 44.1 1.0
CE1 B:HIS529 3.1 37.6 1.0
CG B:ASP564 3.2 40.1 1.0
CD2 B:HIS529 3.4 38.0 1.0
MG B:MG802 3.7 35.0 1.0
OD1 B:ASP564 3.8 41.7 1.0
O B:HOH911 4.0 50.9 1.0
ND1 B:HIS563 4.0 35.7 1.0
O B:HOH903 4.0 36.8 1.0
CG B:HIS563 4.1 39.4 1.0
CD2 B:HIS525 4.1 43.7 1.0
CB B:ASP674 4.2 37.2 1.0
ND1 B:HIS529 4.3 41.4 1.0
CB B:ASP564 4.3 41.0 1.0
CG B:HIS529 4.5 40.8 1.0
NE2 B:HIS525 4.5 46.6 1.0
CG2 B:VAL533 4.6 33.6 1.0
O B:HOH908 4.6 41.1 1.0
CA B:ASP674 4.7 37.7 1.0
O B:HOH909 4.8 22.8 1.0
O B:ASP674 4.8 37.9 1.0

Reference:

D.F.Burdi, J.E.Campbell, J.Wang, S.Zhao, H.Zhong, J.Wei, U.Campbell, L.Shao, L.Herman, P.Koch, P.G.Jones, M.C.Hewitt. Evolution and Synthesis of Novel Orally Bioavailable Inhibitors of PDE10A. Bioorg.Med.Chem.Lett. V. 25 1864 2015.
ISSN: ESSN 1464-3405
PubMed: 25863433
DOI: 10.1016/J.BMCL.2015.03.050
Page generated: Sun Oct 27 11:25:54 2024

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