Magnesium in PDB 6k9u: Discovery of Pyrazolo[1,5-A]Pyrimidine Derivative As A Highly Selective PDE10A Inhibitor

Enzymatic activity of Discovery of Pyrazolo[1,5-A]Pyrimidine Derivative As A Highly Selective PDE10A Inhibitor

All present enzymatic activity of Discovery of Pyrazolo[1,5-A]Pyrimidine Derivative As A Highly Selective PDE10A Inhibitor:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Discovery of Pyrazolo[1,5-A]Pyrimidine Derivative As A Highly Selective PDE10A Inhibitor, PDB code: 6k9u was solved by K.Takedomi, Y.Koizumi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.38 / 2.35
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 120.456, 120.456, 83.899, 90.00, 90.00, 120.00
R / Rfree (%) 17.5 / 21.5

Other elements in 6k9u:

The structure of Discovery of Pyrazolo[1,5-A]Pyrimidine Derivative As A Highly Selective PDE10A Inhibitor also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Discovery of Pyrazolo[1,5-A]Pyrimidine Derivative As A Highly Selective PDE10A Inhibitor (pdb code 6k9u). 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 Discovery of Pyrazolo[1,5-A]Pyrimidine Derivative As A Highly Selective PDE10A Inhibitor, PDB code: 6k9u:

Magnesium binding site 1 out of 1 in 6k9u

Go back to Magnesium Binding Sites List in 6k9u
Magnesium binding site 1 out of 1 in the Discovery of Pyrazolo[1,5-A]Pyrimidine Derivative As A Highly Selective PDE10A Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Discovery of Pyrazolo[1,5-A]Pyrimidine Derivative As A Highly Selective PDE10A Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:57.4
occ:1.00
 O A:HOH906 2.3 31.1 1.0
OD1 A:ASP554 2.4 32.4 1.0
CG A:ASP554 3.2 37.3 1.0
OD2 A:ASP554 3.4 29.6 1.0
ZN A:ZN801 3.7 34.7 1.0
CD2 A:HIS515 3.7 34.0 1.0
NE2 A:HIS515 3.8 32.4 1.0
CD2 A:HIS557 4.0 29.9 1.0
NE2 A:HIS557 4.1 37.1 1.0
O A:HOH952 4.2 47.0 1.0
CD2 A:HIS553 4.3 31.8 1.0
OD2 A:ASP664 4.4 41.5 1.0
SD A:MET581 4.4 38.4 0.3
OE2 A:GLU582 4.5 35.5 1.0
O A:HOH988 4.6 43.7 1.0
NE2 A:HIS553 4.7 32.8 1.0
O A:THR623 4.7 32.4 1.0
CB A:ASP554 4.7 38.6 1.0
CG A:HIS515 4.7 35.2 1.0
O A:HOH997 4.8 37.0 1.0
CE1 A:HIS515 4.8 40.5 1.0
OG1 A:THR623 4.8 31.8 1.0
OD1 A:ASP664 5.0 33.1 1.0
CE A:MET581 5.0 35.8 0.3
CB A:THR623 5.0 34.0 1.0

Reference:

Y.Koizumi, Y.Tanaka, T.Matsumura, Y.Kadoh, H.Miyoshi, M.Hongu, K.Takedomi, J.Kotera, T.Sasaki, H.Taniguchi, Y.Watanabe, M.Takakuwa, K.Kojima, N.Baba, I.Nakamura, E.Kawanishi. Discovery of A Pyrazolo[1,5-A]Pyrimidine Derivative (Mt-3014) As A Highly Selective PDE10A Inhibitor Via Core Structure Transformation From the Stilbene Moiety. Bioorg.Med.Chem. V. 27 3440 2019.
ISSN: ESSN 1464-3391
PubMed: 31235264
DOI: 10.1016/J.BMC.2019.06.021
Page generated: Mon Dec 14 23:05:00 2020

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