Atomistry » Zinc » PDB 5d88-5dro » 5dh5
Atomistry »
  Zinc »
    PDB 5d88-5dro »
      5dh5 »

Zinc in PDB 5dh5: PDE10 Complexed with N-[(1-Methylpyrazol-4-Yl)Methyl]-5-[[(1S,2S)-2- (2-Pyridyl)Cyclopropyl]Methoxy]Pyrazolo[1,5-A]Pyrimidin-7-Amine

Enzymatic activity of PDE10 Complexed with N-[(1-Methylpyrazol-4-Yl)Methyl]-5-[[(1S,2S)-2- (2-Pyridyl)Cyclopropyl]Methoxy]Pyrazolo[1,5-A]Pyrimidin-7-Amine

All present enzymatic activity of PDE10 Complexed with N-[(1-Methylpyrazol-4-Yl)Methyl]-5-[[(1S,2S)-2- (2-Pyridyl)Cyclopropyl]Methoxy]Pyrazolo[1,5-A]Pyrimidin-7-Amine:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of PDE10 Complexed with N-[(1-Methylpyrazol-4-Yl)Methyl]-5-[[(1S,2S)-2- (2-Pyridyl)Cyclopropyl]Methoxy]Pyrazolo[1,5-A]Pyrimidin-7-Amine, PDB code: 5dh5 was solved by Y.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.13 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.510, 81.780, 158.960, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 23.3

Other elements in 5dh5:

The structure of PDE10 Complexed with N-[(1-Methylpyrazol-4-Yl)Methyl]-5-[[(1S,2S)-2- (2-Pyridyl)Cyclopropyl]Methoxy]Pyrazolo[1,5-A]Pyrimidin-7-Amine also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the PDE10 Complexed with N-[(1-Methylpyrazol-4-Yl)Methyl]-5-[[(1S,2S)-2- (2-Pyridyl)Cyclopropyl]Methoxy]Pyrazolo[1,5-A]Pyrimidin-7-Amine (pdb code 5dh5). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the PDE10 Complexed with N-[(1-Methylpyrazol-4-Yl)Methyl]-5-[[(1S,2S)-2- (2-Pyridyl)Cyclopropyl]Methoxy]Pyrazolo[1,5-A]Pyrimidin-7-Amine, PDB code: 5dh5:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 5dh5

Go back to Zinc Binding Sites List in 5dh5
Zinc binding site 1 out of 2 in the PDE10 Complexed with N-[(1-Methylpyrazol-4-Yl)Methyl]-5-[[(1S,2S)-2- (2-Pyridyl)Cyclopropyl]Methoxy]Pyrazolo[1,5-A]Pyrimidin-7-Amine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of PDE10 Complexed with N-[(1-Methylpyrazol-4-Yl)Methyl]-5-[[(1S,2S)-2- (2-Pyridyl)Cyclopropyl]Methoxy]Pyrazolo[1,5-A]Pyrimidin-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:49.2
occ:1.00
 OD1 A:ASP664 2.0 32.5 1.0
OD2 A:ASP554 2.1 33.9 1.0
O A:HOH911 2.1 24.4 1.0
NE2 A:HIS519 2.3 31.0 1.0
NE2 A:HIS553 2.3 37.1 1.0
O A:HOH902 2.8 34.3 1.0
CG A:ASP664 2.9 37.0 1.0
CD2 A:HIS553 3.0 36.8 1.0
OD2 A:ASP664 3.1 39.1 1.0
CG A:ASP554 3.1 35.6 1.0
CD2 A:HIS519 3.2 32.4 1.0
CE1 A:HIS519 3.3 30.4 1.0
CE1 A:HIS553 3.5 37.4 1.0
OD1 A:ASP554 3.6 34.8 1.0
MG A:MG802 3.7 27.8 1.0
CD2 A:HIS515 3.8 33.7 1.0
O A:HOH966 4.0 31.4 1.0
NE2 A:HIS515 4.0 32.9 1.0
CG A:HIS553 4.2 35.8 1.0
CB A:ASP664 4.3 29.6 1.0
CB A:ASP554 4.4 32.1 1.0
CG A:HIS519 4.4 30.4 1.0
ND1 A:HIS553 4.4 37.6 1.0
ND1 A:HIS519 4.5 31.2 1.0
O A:HOH922 4.5 27.8 1.0
O A:HOH971 4.6 40.2 1.0
O A:HOH909 4.6 29.9 1.0
CA A:ASP664 4.8 26.7 1.0
CG2 A:VAL523 4.8 29.5 1.0
O A:ASP664 4.9 28.8 1.0
O A:HOH937 5.0 28.4 1.0

Zinc binding site 2 out of 2 in 5dh5

Go back to Zinc Binding Sites List in 5dh5
Zinc binding site 2 out of 2 in the PDE10 Complexed with N-[(1-Methylpyrazol-4-Yl)Methyl]-5-[[(1S,2S)-2- (2-Pyridyl)Cyclopropyl]Methoxy]Pyrazolo[1,5-A]Pyrimidin-7-Amine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of PDE10 Complexed with N-[(1-Methylpyrazol-4-Yl)Methyl]-5-[[(1S,2S)-2- (2-Pyridyl)Cyclopropyl]Methoxy]Pyrazolo[1,5-A]Pyrimidin-7-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:52.1
occ:1.00
 OD2 B:ASP554 2.1 33.8 1.0
OD1 B:ASP664 2.1 36.4 1.0
NE2 B:HIS519 2.1 28.9 1.0
NE2 B:HIS553 2.3 33.8 1.0
O B:HOH916 2.3 28.7 1.0
O B:HOH931 3.0 39.6 1.0
CG B:ASP664 3.0 37.5 1.0
CD2 B:HIS553 3.0 33.9 1.0
CD2 B:HIS519 3.0 29.4 1.0
CG B:ASP554 3.1 35.5 1.0
CE1 B:HIS519 3.2 28.5 1.0
OD2 B:ASP664 3.3 39.8 1.0
CE1 B:HIS553 3.4 33.2 1.0
OD1 B:ASP554 3.6 33.2 1.0
CD2 B:HIS515 3.8 36.5 1.0
MG B:MG802 3.9 29.7 1.0
NE2 B:HIS515 4.0 35.7 1.0
O B:HOH939 4.1 29.3 1.0
CG B:HIS553 4.2 32.5 1.0
CG B:HIS519 4.2 28.7 1.0
ND1 B:HIS519 4.3 29.8 1.0
CB B:ASP554 4.4 32.5 1.0
CB B:ASP664 4.4 26.9 1.0
ND1 B:HIS553 4.4 33.2 1.0
O B:HOH905 4.6 34.6 1.0
O B:HOH901 4.7 31.8 1.0
CG2 B:VAL523 4.7 29.0 1.0
CA B:ASP664 4.8 26.6 1.0
O B:HOH970 4.8 42.8 1.0
O B:ASP664 4.8 29.5 1.0

Reference:

I.T.Raheem, J.D.Schreier, J.Fuerst, L.Gantert, E.D.Hostetler, S.Huszar, A.Joshi, M.Kandebo, S.H.Kim, J.Li, B.Ma, G.Mcgaughey, S.Sharma, W.D.Shipe, J.Uslaner, G.H.Vandeveer, Y.Yan, J.J.Renger, S.M.Smith, P.J.Coleman, C.D.Cox. Discovery of Pyrazolopyrimidine Phosphodiesterase 10A Inhibitors For the Treatment of Schizophrenia. Bioorg.Med.Chem.Lett. V. 26 126 2016.
ISSN: ESSN 1464-3405
PubMed: 26602277
DOI: 10.1016/J.BMCL.2015.11.013
Page generated: Sun Oct 27 14:44:28 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