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Chlorine in PDB 6c7i: Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide
Enzymatic activity of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide
All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide:
3.1.4.17;
3.1.4.17;
Protein crystallography data
The structure of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide, PDB code: 6c7i
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) | 47.40 / 1.71 |
| Space group | P 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 55.902, 72.682, 90.816, 109.33, 91.13, 91.06 |
| R / Rfree (%) | 17.1 / 21.4 |
Other elements in 6c7i:
The structure of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide also contains other interesting chemical elements:
| Magnesium | (Mg) | 4 atoms |
| Zinc | (Zn) | 4 atoms |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide
(pdb code 6c7i). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide, PDB code: 6c7i:
Jump to Chlorine binding site number: 1; 2; 3; 4;
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide, PDB code: 6c7i:
Jump to Chlorine binding site number: 1; 2; 3; 4;
Chlorine binding site 1 out of 4 in 6c7i
Go back to
Chlorine Binding Sites List in 6c7i
Chlorine binding site 1 out
of 4 in the Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide within 5.0Å range:
|
Chlorine binding site 2 out of 4 in 6c7i
Go back to
Chlorine Binding Sites List in 6c7i
Chlorine binding site 2 out
of 4 in the Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide within 5.0Å range:
|
Chlorine binding site 3 out of 4 in 6c7i
Go back to
Chlorine Binding Sites List in 6c7i
Chlorine binding site 3 out
of 4 in the Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide within 5.0Å range:
|
Chlorine binding site 4 out of 4 in 6c7i
Go back to
Chlorine Binding Sites List in 6c7i
Chlorine binding site 4 out
of 4 in the Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide within 5.0Å range:
|
Reference:
L.Gomez,
R.Xu,
W.Sinko,
B.Selfridge,
W.Vernier,
K.Ly,
R.Truong,
M.Metz,
T.Marrone,
K.Sebring,
Y.Yan,
B.Appleton,
K.Aertgeerts,
M.E.Massari,
J.G.Breitenbucher.
Mathematical and Structural Characterization of Strong Nonadditive Structure-Activity Relationship Caused By Protein Conformational Changes. J. Med. Chem. V. 61 7754 2018.
ISSN: ISSN 1520-4804
PubMed: 30070482
DOI: 10.1021/ACS.JMEDCHEM.8B00713
Page generated: Fri Jul 26 23:21:34 2024
ISSN: ISSN 1520-4804
PubMed: 30070482
DOI: 10.1021/ACS.JMEDCHEM.8B00713
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