Atomistry » Magnesium » PDB 4xtj-4y2p » 4y2b
Atomistry »
  Magnesium »
    PDB 4xtj-4y2p »
      4y2b »

Magnesium in PDB 4y2b: Co-Crystal Structure of 3-Ethyl-2-(Isopropylamino)-7-(Pyridin-3-Yl) Thieno[3,2-D]Pyrimidin-4(3H)-One Bound to PDE7A

Enzymatic activity of Co-Crystal Structure of 3-Ethyl-2-(Isopropylamino)-7-(Pyridin-3-Yl) Thieno[3,2-D]Pyrimidin-4(3H)-One Bound to PDE7A

All present enzymatic activity of Co-Crystal Structure of 3-Ethyl-2-(Isopropylamino)-7-(Pyridin-3-Yl) Thieno[3,2-D]Pyrimidin-4(3H)-One Bound to PDE7A:
3.1.4.53;

Protein crystallography data

The structure of Co-Crystal Structure of 3-Ethyl-2-(Isopropylamino)-7-(Pyridin-3-Yl) Thieno[3,2-D]Pyrimidin-4(3H)-One Bound to PDE7A, PDB code: 4y2b was solved by Y.Endo, K.Kawai, T.Asano, S.Amano, Y.Asanuma, K.Sawada, Y.Onodera, N.Ueo, N.Takahashi, Y.Sonoda, N.Kamei, T.Irie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.67 / 2.20
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 115.961, 115.961, 64.409, 90.00, 90.00, 120.00
R / Rfree (%) 15.8 / 19.6

Other elements in 4y2b:

The structure of Co-Crystal Structure of 3-Ethyl-2-(Isopropylamino)-7-(Pyridin-3-Yl) Thieno[3,2-D]Pyrimidin-4(3H)-One Bound to PDE7A also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Co-Crystal Structure of 3-Ethyl-2-(Isopropylamino)-7-(Pyridin-3-Yl) Thieno[3,2-D]Pyrimidin-4(3H)-One Bound to PDE7A (pdb code 4y2b). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Co-Crystal Structure of 3-Ethyl-2-(Isopropylamino)-7-(Pyridin-3-Yl) Thieno[3,2-D]Pyrimidin-4(3H)-One Bound to PDE7A, PDB code: 4y2b:

Magnesium binding site 1 out of 1 in 4y2b

Go back to Magnesium Binding Sites List in 4y2b
Magnesium binding site 1 out of 1 in the Co-Crystal Structure of 3-Ethyl-2-(Isopropylamino)-7-(Pyridin-3-Yl) Thieno[3,2-D]Pyrimidin-4(3H)-One Bound to PDE7A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Co-Crystal Structure of 3-Ethyl-2-(Isopropylamino)-7-(Pyridin-3-Yl) Thieno[3,2-D]Pyrimidin-4(3H)-One Bound to PDE7A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg502

b:18.1
occ:1.00
 O A:HOH883 2.0 18.6 1.0
OD1 A:ASP253 2.0 16.0 1.0
O A:HOH690 2.1 13.5 1.0
O A:HOH688 2.1 11.7 1.0
O A:HOH687 2.1 16.9 1.0
O A:HOH689 2.1 13.9 1.0
CG A:ASP253 3.1 18.3 1.0
OD2 A:ASP253 3.5 17.7 1.0
ZN A:ZN501 3.6 26.7 1.0
OE2 A:GLU282 3.9 20.9 1.0
NE2 A:HIS285 4.1 19.2 1.0
OG1 A:THR321 4.1 14.8 1.0
O A:HOH686 4.1 16.4 1.0
O A:HOH717 4.3 19.5 1.0
CD2 A:HIS252 4.3 14.3 1.0
CD2 A:HIS285 4.3 18.5 1.0
O A:HIS252 4.4 16.7 1.0
OD2 A:ASP362 4.4 23.0 1.0
CD2 A:HIS256 4.5 17.0 1.0
CB A:ASP253 4.5 14.5 1.0
O A:THR321 4.5 18.6 1.0
O A:HOH800 4.7 33.7 1.0
NE2 A:HIS212 4.7 19.1 1.0
NE2 A:HIS252 4.7 16.8 1.0
CA A:ASP253 4.7 14.8 1.0
CD A:GLU282 4.8 20.5 1.0
NE2 A:HIS256 4.9 19.2 1.0
CB A:THR321 4.9 17.1 1.0
CD2 A:HIS212 4.9 15.3 1.0
CG A:GLU282 4.9 16.0 1.0

Reference:

Y.Endo, K.Kawai, T.Asano, S.Amano, Y.Asanuma, K.Sawada, Y.Onodera, N.Ueo, N.Takahashi, Y.Sonoda, N.Kamei, T.Irie. 2-(Isopropylamino)Thieno[3,2-D]Pyrimidin-4(3H)-One Derivatives As Selective Phosphodiesterase 7 Inhibitors with Potent in Vivo Efficacy Bioorg.Med.Chem.Lett. 2015.
ISSN: ESSN 1464-3405
DOI: 10.1016/J.BMCL.2015.03.031
Page generated: Tue Aug 20 16:11:51 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy