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Calcium in PDB 6wy7: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine
Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine
All present enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine:
1.11.2.2;
1.11.2.2;
Protein crystallography data
The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 6wy7
was solved by
J.A.Khan,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 46.96 / 2.09 |
| Space group | P 43 21 2 |
| Cell size a, b, c (Å), α, β, γ (°) | 104.998, 104.998, 223.998, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 15.9 / 18.5 |
Other elements in 6wy7:
The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine also contains other interesting chemical elements:
| Iron | (Fe) | 2 atoms |
| Chlorine | (Cl) | 3 atoms |
Calcium Binding Sites:
The binding sites of Calcium atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine
(pdb code 6wy7). This binding sites where shown within
5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 6wy7:
Jump to Calcium binding site number: 1; 2;
In total 2 binding sites of Calcium where determined in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 6wy7:
Jump to Calcium binding site number: 1; 2;
Calcium binding site 1 out of 2 in 6wy7
Go back to
Calcium Binding Sites List in 6wy7
Calcium binding site 1 out
of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Calcium with other atoms in the Ca binding
site number 1 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
|
Calcium binding site 2 out of 2 in 6wy7
Go back to
Calcium Binding Sites List in 6wy7
Calcium binding site 2 out
of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Calcium with other atoms in the Ca binding
site number 2 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-41 A.K.A 7-[1-Phenyl-3-({4-Phenylbicyclo[2.2.2]Octan-1- Yl}Amino)Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
|
Reference:
S.A.Shaw,
B.P.Vokits,
A.K.Dilger,
A.Viet,
C.G.Clark,
L.M.Abell,
G.A.Locke,
G.Duke,
L.M.Kopcho,
A.Dongre,
J.Gao,
A.Krishnakumar,
S.Jusuf,
J.Khan,
S.A.Spronk,
M.D.Basso,
L.Zhao,
G.H.Cantor,
J.M.Onorato,
R.R.Wexler,
F.Duclos,
E.K.Kick.
Discovery and Structure Activity Relationships of 7-Benzyl Triazolopyridines As Stable, Selective, and Reversible Inhibitors of Myeloperoxidase. Bioorg.Med.Chem. V. 28 15723 2020.
ISSN: ESSN 1464-3391
PubMed: 33007547
DOI: 10.1016/J.BMC.2020.115723
Page generated: Tue Jul 16 17:34:49 2024
ISSN: ESSN 1464-3391
PubMed: 33007547
DOI: 10.1016/J.BMC.2020.115723
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