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Iron in PDB 5qj3: Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine

Enzymatic activity of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-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-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine:
1.11.2.2;

Protein crystallography data

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine, PDB code: 5qj3 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) 38.44 / 2.76
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 106.541, 106.541, 238.694, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 22.8

Other elements in 5qj3:

The structure of Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Calcium (Ca) 2 atoms
Chlorine (Cl) 3 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine (pdb code 5qj3). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine, PDB code: 5qj3:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5qj3

Go back to Iron Binding Sites List in 5qj3
Iron binding site 1 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine


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-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe601

b:31.5
occ:1.00
 FE B:HEM601 0.0 31.5 1.0
NC B:HEM601 2.0 31.4 1.0
ND B:HEM601 2.0 31.6 1.0
NA B:HEM601 2.0 31.6 1.0
NB B:HEM601 2.0 31.3 1.0
NE2 B:HIS336 2.1 32.1 1.0
O A:HOH311 2.9 50.0 1.0
C4D B:HEM601 2.9 31.9 1.0
C1D B:HEM601 3.0 31.9 1.0
C1B B:HEM601 3.0 31.7 1.0
C1C B:HEM601 3.0 31.4 1.0
C4C B:HEM601 3.0 31.7 1.0
C1A B:HEM601 3.0 31.8 1.0
C4B B:HEM601 3.0 31.6 1.0
C4A B:HEM601 3.1 31.6 1.0
CD2 B:HIS336 3.1 32.4 1.0
CE1 B:HIS336 3.1 31.9 1.0
CHA B:HEM601 3.4 32.3 1.0
CHD B:HEM601 3.4 32.4 1.0
CHB B:HEM601 3.4 32.1 1.0
CHC B:HEM601 3.4 32.1 1.0
C3D B:HEM601 4.2 32.4 1.0
C2D B:HEM601 4.2 32.3 1.0
C2C B:HEM601 4.2 31.9 1.0
C2B B:HEM601 4.2 31.8 1.0
C3C B:HEM601 4.2 32.0 1.0
CG B:HIS336 4.3 31.3 1.0
C2A B:HEM601 4.3 32.2 1.0
ND1 B:HIS336 4.3 32.9 1.0
C3A B:HEM601 4.3 32.2 1.0
C3B B:HEM601 4.3 32.1 1.0
N4 B:JXP613 4.4 42.2 1.0
CD2 B:LEU417 4.5 35.0 1.0
N3 B:JXP613 4.7 41.5 1.0
CG B:ARG333 4.9 23.9 1.0
NE2 A:GLN91 5.0 47.3 1.0

Iron binding site 2 out of 2 in 5qj3

Go back to Iron Binding Sites List in 5qj3
Iron binding site 2 out of 2 in the Crystal Structure of Myeloperoxidase Subform C (Mpo) Complex with Compound-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine


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-24 Aka 7-({4-Chloro-3'-Fluoro-[1,1'- Biphenyl]-3- Yl}Methoxy)-3H-[1,2,3]Triazolo[4,5-B]Pyridin- 5-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe601

b:28.1
occ:1.00
 FE E:HEM601 0.0 28.1 1.0
NC E:HEM601 2.0 28.0 1.0
NB E:HEM601 2.0 27.9 1.0
ND E:HEM601 2.0 28.2 1.0
NA E:HEM601 2.0 28.3 1.0
NE2 E:HIS336 2.1 27.1 1.0
O E:HOH758 2.9 30.4 1.0
C4D E:HEM601 3.0 28.5 1.0
C1B E:HEM601 3.0 28.2 1.0
C4B E:HEM601 3.0 28.1 1.0
C1D E:HEM601 3.0 28.5 1.0
C1C E:HEM601 3.0 28.0 1.0
C1A E:HEM601 3.0 28.5 1.0
C4C E:HEM601 3.0 28.3 1.0
C4A E:HEM601 3.1 28.3 1.0
CE1 E:HIS336 3.1 26.9 1.0
CD2 E:HIS336 3.2 27.4 1.0
CHA E:HEM601 3.4 28.9 1.0
CHB E:HEM601 3.4 28.6 1.0
CHC E:HEM601 3.4 28.6 1.0
CHD E:HEM601 3.5 29.0 1.0
C2B E:HEM601 4.2 28.4 1.0
C3D E:HEM601 4.2 29.0 1.0
C2D E:HEM601 4.2 28.9 1.0
C2C E:HEM601 4.2 28.6 1.0
C3C E:HEM601 4.2 28.6 1.0
C3B E:HEM601 4.2 28.6 1.0
C2A E:HEM601 4.3 28.8 1.0
ND1 E:HIS336 4.3 26.9 1.0
CG E:HIS336 4.3 26.0 1.0
C3A E:HEM601 4.3 28.8 1.0
CD2 E:LEU417 4.6 30.6 1.0
CG E:ARG333 4.8 24.4 1.0
NE2 D:GLN91 5.0 32.7 1.0

Reference:

N.R.Wurtz, A.Viet, S.A.Shaw, A.Dilger, M.N.Valente, J.A.Khan, S.Jusuf, R.Narayanan, G.Fernando, F.Lo, X.Liu, G.A.Locke, L.Kopcho, L.M.Abell, P.Sleph, M.Basso, L.Zhao, R.R.Wexler, F.Duclos, E.K.Kick. Potent Triazolopyridine Myeloperoxidase Inhibitors. Acs Med Chem Lett V. 9 1175 2018.
ISSN: ISSN 1948-5875
PubMed: 30613322
DOI: 10.1021/ACSMEDCHEMLETT.8B00308
Page generated: Tue Aug 6 08:32:25 2024

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