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Magnesium in PDB 3g3n: PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One

Enzymatic activity of PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One

All present enzymatic activity of PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One:
3.1.4.17;

Protein crystallography data

The structure of PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One, PDB code: 3g3n was solved by T.Castano, H.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.40
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 115.447, 115.447, 64.389, 90.00, 90.00, 120.00
R / Rfree (%) 21 / 24.5

Other elements in 3g3n:

The structure of PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Zinc (Zn) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One (pdb code 3g3n). 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 PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One, PDB code: 3g3n:

Magnesium binding site 1 out of 1 in 3g3n

Go back to Magnesium Binding Sites List in 3g3n
Magnesium binding site 1 out of 1 in the PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of PDE7A Catalytic Domain in Complex with 3-(2,6- Difluorophenyl)-2-(Methylthio)Quinazolin-4(3H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg2

b:45.6
occ:1.00
 OD1 A:ASP253 2.4 22.4 1.0
OE2 A:GLU282 3.4 25.9 1.0
CG A:ASP253 3.6 21.9 1.0
NE2 A:HIS285 3.9 21.8 1.0
CD2 A:HIS285 4.1 17.5 1.0
O A:HIS252 4.1 24.5 1.0
ZN A:ZN1 4.1 32.9 1.0
OD2 A:ASP253 4.2 25.4 1.0
CD2 A:HIS256 4.4 21.5 1.0
CD A:GLU282 4.5 22.5 1.0
OG1 A:THR321 4.5 22.0 1.0
CD2 A:HIS252 4.6 15.3 1.0
O A:THR321 4.7 24.8 1.0
OD2 A:ASP362 4.7 26.5 1.0
NE2 A:HIS256 4.7 20.3 1.0
CG A:GLU282 4.7 22.5 1.0
CB A:ASP253 4.8 21.1 1.0
C18 A:TC83 4.9 34.2 1.0
NE2 A:HIS212 4.9 26.1 1.0
CA A:ASP253 4.9 21.6 1.0
CE1 A:HIS285 5.0 20.3 1.0

Reference:

T.Castano, H.Wang, N.E.Campillo, S.Ballester, C.Gonzalez-Garcia, J.Hernandez, C.Perez, J.Cuenca, A.Perez-Castillo, A.Martinez, O.Huertas, J.L.Gelpi, F.J.Luque, H.Ke, C.Gil. Synthesis, Structural Analysis, and Biological Evaluation of Thioxoquinazoline Derivatives As Phosphodiesterase 7 Inhibitors Chemmedchem V. 4 866 2009.
ISSN: ISSN 1860-7179
PubMed: 19350606
DOI: 10.1002/CMDC.200900043
Page generated: Wed Aug 14 14:02:11 2024

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