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Iron in PDB 6wy0: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine, PDB code: 6wy0
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) | 47.69 / 2.80 |
| Space group | C 2 2 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 145.348, 151.402, 229.728, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 18.5 / 21.6 |
Other elements in 6wy0:
The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine also contains other interesting chemical elements:
| Chlorine | (Cl) | 8 atoms |
| Calcium | (Ca) | 4 atoms |
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine
(pdb code 6wy0). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine, PDB code: 6wy0:
Jump to Iron binding site number: 1; 2; 3; 4;
In total 4 binding sites of Iron where determined in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine, PDB code: 6wy0:
Jump to Iron binding site number: 1; 2; 3; 4;
Iron binding site 1 out of 4 in 6wy0
Go back to
Iron Binding Sites List in 6wy0
Iron binding site 1 out
of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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 Iron with other atoms in the Fe binding
site number 1 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine within 5.0Å range:
|
Iron binding site 2 out of 4 in 6wy0
Go back to
Iron Binding Sites List in 6wy0
Iron binding site 2 out
of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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 Iron with other atoms in the Fe binding
site number 2 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine within 5.0Å range:
|
Iron binding site 3 out of 4 in 6wy0
Go back to
Iron Binding Sites List in 6wy0
Iron binding site 3 out
of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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 Iron with other atoms in the Fe binding
site number 3 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]Amino}Propyl]-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5- Amine within 5.0Å range:
|
Iron binding site 4 out of 4 in 6wy0
Go back to
Iron Binding Sites List in 6wy0
Iron binding site 4 out
of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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 Iron with other atoms in the Fe binding
site number 4 of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-40 A.K.A 7-[(1R)-1-Phenyl-3-{[(1R,4R)-4- Phenylcyclohexyl]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: Wed Aug 7 14:27:33 2024
ISSN: ESSN 1464-3391
PubMed: 33007547
DOI: 10.1016/J.BMC.2020.115723
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