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Iron in PDB 7lag: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine
Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lag
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) | 47.20 / 2.81 |
| Space group | C 2 2 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 143.459, 149.886, 228.642, 90, 90, 90 |
| R / Rfree (%) | 19.3 / 23.5 |
Other elements in 7lag:
The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine also contains other interesting chemical elements:
| Chlorine | (Cl) | 4 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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine
(pdb code 7lag). 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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lag:
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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine, PDB code: 7lag:
Jump to Iron binding site number: 1; 2; 3; 4;
Iron binding site 1 out of 4 in 7lag
Go back to
Iron Binding Sites List in 7lag
Iron binding site 1 out
of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
|
Iron binding site 2 out of 4 in 7lag
Go back to
Iron Binding Sites List in 7lag
Iron binding site 2 out
of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
|
Iron binding site 3 out of 4 in 7lag
Go back to
Iron Binding Sites List in 7lag
Iron binding site 3 out
of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
|
Iron binding site 4 out of 4 in 7lag
Go back to
Iron Binding Sites List in 7lag
Iron binding site 4 out
of 4 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-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-14 Aka 7-({1-[(3-Phenoxyphenyl)Methyl]-1H-Pyrazol-4- Yl}Methyl)-3H-[1,2,3]Triazolo[4,5-B]Pyridin-5-Amine within 5.0Å range:
|
Reference:
C.H.Hu,
M.W.Neissel Valente,
O.Scott Halpern,
S.Jusuf,
J.A.Khan,
G.A.Locke,
G.J.Duke,
X.Liu,
F.J.Duclos,
R.R.Wexler,
E.K.Kick,
J.M.Smallheer.
Small Molecule and Macrocyclic Pyrazole Derived Inhibitors of Myeloperoxidase (Mpo). Bioorg.Med.Chem.Lett. 28010 2021.
ISSN: ESSN 1464-3405
PubMed: 33811992
DOI: 10.1016/J.BMCL.2021.128010
Page generated: Thu Aug 8 06:57:15 2024
ISSN: ESSN 1464-3405
PubMed: 33811992
DOI: 10.1016/J.BMCL.2021.128010
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