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Bromine in PDB 5tzc: Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine
Enzymatic activity of Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine
All present enzymatic activity of Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine:
3.1.4.17;
3.1.4.17;
Protein crystallography data
The structure of Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine, PDB code: 5tzc
was solved by
R.Xu,
K.Aertgeerts,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 46.81 / 2.36 |
| Space group | P 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 55.850, 73.437, 91.322, 109.60, 90.90, 91.24 |
| R / Rfree (%) | 20.1 / 24 |
Other elements in 5tzc:
The structure of Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine also contains other interesting chemical elements:
| Fluorine | (F) | 12 atoms |
| Magnesium | (Mg) | 4 atoms |
| Zinc | (Zn) | 4 atoms |
Bromine Binding Sites:
The binding sites of Bromine atom in the Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine
(pdb code 5tzc). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine, PDB code: 5tzc:
Jump to Bromine binding site number: 1; 2; 3; 4;
In total 4 binding sites of Bromine where determined in the Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine, PDB code: 5tzc:
Jump to Bromine binding site number: 1; 2; 3; 4;
Bromine binding site 1 out of 4 in 5tzc
Go back to
Bromine Binding Sites List in 5tzc
Bromine binding site 1 out
of 4 in the Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Bromine with other atoms in the Br binding
site number 1 of Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine within 5.0Å range:
|
Bromine binding site 2 out of 4 in 5tzc
Go back to
Bromine Binding Sites List in 5tzc
Bromine binding site 2 out
of 4 in the Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Bromine with other atoms in the Br binding
site number 2 of Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine within 5.0Å range:
|
Bromine binding site 3 out of 4 in 5tzc
Go back to
Bromine Binding Sites List in 5tzc
Bromine binding site 3 out
of 4 in the Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Bromine with other atoms in the Br binding
site number 3 of Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine within 5.0Å range:
|
Bromine binding site 4 out of 4 in 5tzc
Go back to
Bromine Binding Sites List in 5tzc
Bromine binding site 4 out
of 4 in the Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Bromine with other atoms in the Br binding
site number 4 of Crystal Structure of Human PDE2A in Complex with (5S)-1-[(3-Bromo-4- Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2,4]Triazolo[1,5- A]Pyrimidin-7-Yl}Piperidine within 5.0Å range:
|
Reference:
L.Gomez,
M.E.Massari,
T.Vickers,
G.Freestone,
W.Vernier,
K.Ly,
R.Xu,
M.Mccarrick,
T.Marrone,
M.Metz,
Y.G.Yan,
Z.W.Yoder,
R.Lemus,
N.J.Broadbent,
R.Barido,
N.Warren,
K.Schmelzer,
D.Neul,
D.Lee,
C.B.Andersen,
K.Sebring,
K.Aertgeerts,
X.Zhou,
A.Tabatabaei,
M.Peters,
J.G.Breitenbucher.
Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2A) Inhibitors For the Treatment of Memory Disorders. J. Med. Chem. V. 60 2037 2017.
ISSN: ISSN 1520-4804
PubMed: 28165743
DOI: 10.1021/ACS.JMEDCHEM.6B01793
Page generated: Thu Jul 11 01:10:03 2024
ISSN: ISSN 1520-4804
PubMed: 28165743
DOI: 10.1021/ACS.JMEDCHEM.6B01793
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